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commit: a2f8c2a80e809353e74bc82d4381f2773199c4af |
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Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz> |
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AuthorDate: Fri Jun 27 14:09:48 2014 +0000 |
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Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz> |
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CommitDate: Fri Jun 27 14:09:48 2014 +0000 |
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URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=a2f8c2a8 |
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|
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Added forgotten patch files for sci-libs/bigdft-abi. bigdft-abi-1.0.4-0005.patch too big for repoman's taste. |
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|
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--- |
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.../bigdft-abi/files/bigdft-abi-1.0.4-0002.patch | 37 + |
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.../bigdft-abi/files/bigdft-abi-1.0.4-0003.patch | 49 + |
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.../bigdft-abi/files/bigdft-abi-1.0.4-0004.patch | 20 + |
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.../bigdft-abi/files/bigdft-abi-1.0.4-0005.patch | 5317 ++++++++++++++++++++ |
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.../bigdft-abi/files/bigdft-abi-1.0.4-0006.patch | 43 + |
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.../bigdft-abi/files/bigdft-abi-1.0.4-0007.patch | 344 ++ |
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6 files changed, 5810 insertions(+) |
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|
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diff --git a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0002.patch b/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0002.patch |
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new file mode 100644 |
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index 0000000..e533022 |
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--- /dev/null |
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+++ b/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0002.patch |
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@@ -0,0 +1,37 @@ |
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+*** bigdft-abi-1.0.4/src/wfn_opt/applyh.f90 Tue May 28 15:42:28 2013 |
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+--- bigdft-patch/src/wfn_opt/applyh.f90 Thu Jun 6 11:29:13 2013 |
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+*************** |
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+*** 1104,1110 **** |
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+ istart_c=1 |
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+ if(at%npspcode(iatype)==7) then |
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+ call atom_projector_paw(ikpt,iat,idir,istart_c,iproj,nlpspd%nprojel,& |
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+! lr,hx,hy,hz,rxyz(1,iat),at,orbs,nlpspd%plr(iat),proj,nwarnings,proj_G(iatype)) |
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+ else |
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+ call atom_projector(ikpt,iat,idir,istart_c,iproj,nlpspd%nprojel,& |
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+ lr,hx,hy,hz,rxyz(1,iat),at,orbs,nlpspd%plr(iat),proj,nwarnings) |
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+--- 1104,1110 ---- |
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+ istart_c=1 |
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+ if(at%npspcode(iatype)==7) then |
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+ call atom_projector_paw(ikpt,iat,idir,istart_c,iproj,nlpspd%nprojel,& |
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+! lr,hx,hy,hz,paw%rpaw(iatype),rxyz(1,iat),at,orbs,nlpspd%plr(iat),proj,nwarnings,proj_G(iatype)) |
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+ else |
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+ call atom_projector(ikpt,iat,idir,istart_c,iproj,nlpspd%nprojel,& |
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+ lr,hx,hy,hz,rxyz(1,iat),at,orbs,nlpspd%plr(iat),proj,nwarnings) |
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+*************** |
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+*** 1116,1122 **** |
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+ istart_c=1 |
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+ if(at%npspcode(iatype)==7) then |
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+ ! PAW case: |
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+! call apply_atproj_iorb_paw(iat,iorb,nlpspd%nprojel,& |
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+ at,orbs,wfd,nlpspd%plr(iat),proj,& |
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+ psi(ispsi),hpsi(ispsi),eproj_sum,proj_G(iatype),paw) |
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+ else |
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+--- 1116,1123 ---- |
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+ istart_c=1 |
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+ if(at%npspcode(iatype)==7) then |
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+ ! PAW case: |
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+! call apply_atproj_iorb_paw(iat,iorb,ispsi,istart_c,& |
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+! nlpspd%nprojel,& |
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+ at,orbs,wfd,nlpspd%plr(iat),proj,& |
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+ psi(ispsi),hpsi(ispsi),eproj_sum,proj_G(iatype),paw) |
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+ else |
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|
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diff --git a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0003.patch b/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0003.patch |
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new file mode 100644 |
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index 0000000..5b406a9 |
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--- /dev/null |
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+++ b/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0003.patch |
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@@ -0,0 +1,49 @@ |
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+*** bigdft-abi-1.0.4/src/init/gautowav.f90 Mon Jul 9 16:43:33 2012 |
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+--- bigdft-patch/src/init/gautowav.f90 Mon Jun 10 11:16:37 2013 |
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+*************** |
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+*** 675,680 **** |
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+--- 675,681 ---- |
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+ integer :: i_stat,i_all,ishell,iexpo,icoeff,iat,isat,ng,l,m,i,nterm,ig |
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+ integer :: nterms_max,nterms,iterm,n_gau,ml1,mu1,ml2,mu2,ml3,mu3 !n(c) iscoeff |
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+ real(gp) :: rx,ry,rz,gau_a |
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++ real(gp) :: gau_cut !only for PAW |
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+ integer, dimension(nterm_max) :: lx,ly,lz |
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+ real(gp), dimension(nterm_max) :: fac_arr |
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+ real(wp), allocatable, dimension(:,:,:) :: work |
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+*************** |
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+*** 746,762 **** |
| 83 |
+ gau_a=G%xp(1,iexpo+ig-1) |
| 84 |
+ n_gau=lx(i) |
| 85 |
+ !print *,'x',gau_a,nterm,ncplx,kx,ky,kz,ml1,mu1,lr%d%n1 |
| 86 |
+! call gauss_to_daub_k(hx,kx*hx,ncplx,1,ncplx,fac_arr(i),rx,gau_a,n_gau,& |
| 87 |
+ lr%ns1,lr%d%n1,ml1,mu1,& |
| 88 |
+ wx(1,0,1,iterm),work,nw,perx) |
| 89 |
+ n_gau=ly(i) |
| 90 |
+ !print *,'y',ml2,mu2,lr%d%n2 |
| 91 |
+! call gauss_to_daub_k(hy,ky*hy,ncplx,1,ncplx,wfn_gau(icoeff),ry,gau_a,n_gau,& |
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+ lr%ns2,lr%d%n2,ml2,mu2,& |
| 93 |
+ wy(1,0,1,iterm),work,nw,pery) |
| 94 |
+ n_gau=lz(i) |
| 95 |
+ !print *,'z',ml3,mu3,lr%d%n3 |
| 96 |
+! call gauss_to_daub_k(hz,kz*hz,ncplx,1,ncplx,G%psiat(:,iexpo+ig-1),rz,gau_a,n_gau,& |
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+ lr%ns3,lr%d%n3,ml3,mu3,& |
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+ wz(1,0,1,iterm),work,nw,perz) |
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+ iterm=iterm+1 |
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+--- 747,763 ---- |
| 101 |
+ gau_a=G%xp(1,iexpo+ig-1) |
| 102 |
+ n_gau=lx(i) |
| 103 |
+ !print *,'x',gau_a,nterm,ncplx,kx,ky,kz,ml1,mu1,lr%d%n1 |
| 104 |
+! call gauss_to_daub_k(hx,kx*hx,ncplx,1,ncplx,fac_arr(i),rx,gau_a,gau_cut,n_gau,& |
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+ lr%ns1,lr%d%n1,ml1,mu1,& |
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+ wx(1,0,1,iterm),work,nw,perx) |
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+ n_gau=ly(i) |
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+ !print *,'y',ml2,mu2,lr%d%n2 |
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+! call gauss_to_daub_k(hy,ky*hy,ncplx,1,ncplx,wfn_gau(icoeff),ry,gau_a,gau_cut,n_gau,& |
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+ lr%ns2,lr%d%n2,ml2,mu2,& |
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+ wy(1,0,1,iterm),work,nw,pery) |
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+ n_gau=lz(i) |
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+ !print *,'z',ml3,mu3,lr%d%n3 |
| 114 |
+! call gauss_to_daub_k(hz,kz*hz,ncplx,1,ncplx,G%psiat(:,iexpo+ig-1),rz,gau_a,gau_cut,n_gau,& |
| 115 |
+ lr%ns3,lr%d%n3,ml3,mu3,& |
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+ wz(1,0,1,iterm),work,nw,perz) |
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+ iterm=iterm+1 |
| 118 |
|
| 119 |
diff --git a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0004.patch b/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0004.patch |
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new file mode 100644 |
| 121 |
index 0000000..e9af11a |
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--- /dev/null |
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+++ b/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0004.patch |
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@@ -0,0 +1,20 @@ |
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+*** bigdft-abi-1.0.4/src/hpsiortho.f90 Wed Jan 30 10:10:56 2013 |
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+--- bigdft-patch/src/hpsiortho.f90 Tue Jun 11 09:49:22 2013 |
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+*************** |
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+*** 720,726 **** |
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+ if(at%npspcode(1)==7) then |
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+ call atom_projector_paw(ikpt,iat,0,istart_c,iproj,& |
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+ nlpspd%nprojel,& |
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+! Lzd%Glr,Lzd%hgrids(1),Lzd%hgrids(2),Lzd%hgrids(3),rxyz(1,iat),at,orbs,& |
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+ nlpspd%plr(iat),proj,nwarnings,proj_G(iatype)) |
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+ else |
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+ call atom_projector(ikpt,iat,0,istart_c,iproj,& |
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+--- 720,727 ---- |
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+ if(at%npspcode(1)==7) then |
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+ call atom_projector_paw(ikpt,iat,0,istart_c,iproj,& |
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+ nlpspd%nprojel,& |
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+! Lzd%Glr,Lzd%hgrids(1),Lzd%hgrids(2),Lzd%hgrids(3),& |
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+! paw%rpaw(iatype),rxyz(1,iat),at,orbs,& |
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+ nlpspd%plr(iat),proj,nwarnings,proj_G(iatype)) |
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+ else |
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+ call atom_projector(ikpt,iat,0,istart_c,iproj,& |
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|
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diff --git a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0005.patch b/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0005.patch |
| 147 |
new file mode 100644 |
| 148 |
index 0000000..ae59b7b |
| 149 |
--- /dev/null |
| 150 |
+++ b/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0005.patch |
| 151 |
@@ -0,0 +1,5317 @@ |
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+diff -urN bigdft-abi-1.0.4.old/configure.ac bigdft-abi-1.0.4.new/configure.ac |
| 153 |
+--- bigdft-abi-1.0.4.old/configure.ac 2012-07-09 16:43:33.000000000 +0200 |
| 154 |
++++ bigdft-abi-1.0.4.new/configure.ac 2013-06-11 16:51:00.000000000 +0200 |
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+@@ -806,8 +806,8 @@ |
| 156 |
+ |
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+ dnl Test the given implementation of libabinit. |
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+ AC_CHECK_LIB(abinit, symbrav, withlibabinit=yes, withlibabinit=no) |
| 159 |
+- AC_CHECK_FILE($ac_libabinit_dir/include/ab6_moldyn.$ax_fc_mod_ext, moldyn="yes", moldyn="no") |
| 160 |
+- AC_CHECK_FILE($ac_libabinit_dir/include/ab6_symmetry.$ax_fc_mod_ext, sym="yes", sym="no") |
| 161 |
++ AC_CHECK_FILE($ac_libabinit_dir/include/ab7_moldyn.$ax_fc_mod_ext, moldyn="yes", moldyn="no") |
| 162 |
++ AC_CHECK_FILE($ac_libabinit_dir/include/ab7_symmetry.$ax_fc_mod_ext, sym="yes", sym="no") |
| 163 |
+ AC_CHECK_FILE($ac_libabinit_dir/include/libxc_functionals.$ax_fc_mod_ext, libxc="yes", libxc="no") |
| 164 |
+ if test "$withlibabinit" = "yes" -a "$moldyn" = "yes" -a "$sym" = "yes" -a "$libxc" = "yes"; then |
| 165 |
+ ac_use_libabinit="yes" |
| 166 |
+diff -urN bigdft-abi-1.0.4.old/libABINIT/src/10_defs/defs_basis.F90 bigdft-abi-1.0.4.new/libABINIT/src/10_defs/defs_basis.F90 |
| 167 |
+--- bigdft-abi-1.0.4.old/libABINIT/src/10_defs/defs_basis.F90 2012-07-09 16:43:33.000000000 +0200 |
| 168 |
++++ bigdft-abi-1.0.4.new/libABINIT/src/10_defs/defs_basis.F90 2013-06-11 16:51:00.000000000 +0200 |
| 169 |
+@@ -211,18 +211,18 @@ |
| 170 |
+ integer, parameter :: abinit_comm_serial = -12345 |
| 171 |
+ |
| 172 |
+ ! Error codes used by the bindings. |
| 173 |
+- integer, parameter, public :: AB6_NO_ERROR = 0 |
| 174 |
+- integer, parameter, public :: AB6_ERROR_OBJ = 1 |
| 175 |
+- integer, parameter, public :: AB6_ERROR_ARG = 2 |
| 176 |
+- integer, parameter, public :: AB6_ERROR_INVARS_ATT = 3 |
| 177 |
+- integer, parameter, public :: AB6_ERROR_INVARS_ID = 4 |
| 178 |
+- integer, parameter, public :: AB6_ERROR_INVARS_SIZE = 5 |
| 179 |
+- integer, parameter, public :: AB6_ERROR_SYM_NOT_PRIMITIVE = 6 |
| 180 |
+- integer, parameter, public :: AB6_ERROR_SYM_BRAVAIS_XRED = 7 |
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+- integer, parameter, public :: AB6_ERROR_MIXING_ARG = 8 |
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+- integer, parameter, public :: AB6_ERROR_MIXING_CONVERGENCE = 9 |
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+- integer, parameter, public :: AB6_ERROR_MIXING_INTERNAL = 10 |
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+- integer, parameter, public :: AB6_ERROR_MIXING_INC_NNSLOOP = 11 |
| 185 |
++ integer, parameter, public :: AB7_NO_ERROR = 0 |
| 186 |
++ integer, parameter, public :: AB7_ERROR_OBJ = 1 |
| 187 |
++ integer, parameter, public :: AB7_ERROR_ARG = 2 |
| 188 |
++ integer, parameter, public :: AB7_ERROR_INVARS_ATT = 3 |
| 189 |
++ integer, parameter, public :: AB7_ERROR_INVARS_ID = 4 |
| 190 |
++ integer, parameter, public :: AB7_ERROR_INVARS_SIZE = 5 |
| 191 |
++ integer, parameter, public :: AB7_ERROR_SYM_NOT_PRIMITIVE = 6 |
| 192 |
++ integer, parameter, public :: AB7_ERROR_SYM_BRAVAIS_XRED = 7 |
| 193 |
++ integer, parameter, public :: AB7_ERROR_MIXING_ARG = 8 |
| 194 |
++ integer, parameter, public :: AB7_ERROR_MIXING_CONVERGENCE = 9 |
| 195 |
++ integer, parameter, public :: AB7_ERROR_MIXING_INTERNAL = 10 |
| 196 |
++ integer, parameter, public :: AB7_ERROR_MIXING_INC_NNSLOOP = 11 |
| 197 |
+ |
| 198 |
+ ! Values of optdriver corresponding to the different run-levels. |
| 199 |
+ integer, parameter, public :: RUNL_GSTATE = 0 |
| 200 |
+diff -urN bigdft-abi-1.0.4.old/libABINIT/src/14_hidewrite/wrtout.F90 bigdft-abi-1.0.4.new/libABINIT/src/14_hidewrite/wrtout.F90 |
| 201 |
+--- bigdft-abi-1.0.4.old/libABINIT/src/14_hidewrite/wrtout.F90 2012-07-09 16:43:33.000000000 +0200 |
| 202 |
++++ bigdft-abi-1.0.4.new/libABINIT/src/14_hidewrite/wrtout.F90 2013-06-11 16:51:00.000000000 +0200 |
| 203 |
+@@ -62,7 +62,7 @@ |
| 204 |
+ !! ioniondist,irrzg,isfile,jellium,klocal,kpgio,kpgsph,kpgstr |
| 205 |
+ !! kramerskronig,ks_ddiago,kxc_alda,kxc_eok,ladielmt,lattice,lavnl |
| 206 |
+ !! leave_new,leave_test,linemin,listkk,lobpcgIIwf,lobpcgccIIwf,lobpcgccwf |
| 207 |
+-!! lobpcgwf,loop3dte,loper3,lwf,m_ab6_invars_f90,m_abilasi,m_atom |
| 208 |
++!! lobpcgwf,loop3dte,loper3,lwf,m_ab7_invars_f90,m_abilasi,m_atom |
| 209 |
+ !! m_bands_sym,m_bs_defs,m_bz_mesh,m_coulombian,m_crystal,m_dyson_solver |
| 210 |
+ !! m_ebands,m_errors,m_fft_mesh,m_fftw3,m_geometry,m_green,m_gsphere |
| 211 |
+ !! m_gwdefs,m_hamiltonian,m_hidecudarec,m_initcuda,m_io_kss,m_io_screening |
| 212 |
+diff -urN bigdft-abi-1.0.4.old/libABINIT/src/16_hideleave/leave_new.F90 bigdft-abi-1.0.4.new/libABINIT/src/16_hideleave/leave_new.F90 |
| 213 |
+--- bigdft-abi-1.0.4.old/libABINIT/src/16_hideleave/leave_new.F90 2012-07-09 16:43:33.000000000 +0200 |
| 214 |
++++ bigdft-abi-1.0.4.new/libABINIT/src/16_hideleave/leave_new.F90 2013-06-11 16:51:00.000000000 +0200 |
| 215 |
+@@ -54,7 +54,7 @@ |
| 216 |
+ !! inupper,invars0,invars1,invars1m,invars2,invars9,invcb,inwffil,inwffil3 |
| 217 |
+ !! ioarr,ioddb8_in,iofn1,iofn2,irrzg,isfile,jellium,klocal,kpgsph,kpgstr |
| 218 |
+ !! kxc_alda,kxc_eok,ladielmt,lavnl,linemin,listkk,lobpcgIIwf,lobpcgccIIwf |
| 219 |
+-!! loper3,lwf,m_ab6_invars_f90,m_errors,m_green,m_libxc_functionals |
| 220 |
++!! loper3,lwf,m_ab7_invars_f90,m_errors,m_green,m_libxc_functionals |
| 221 |
+ !! m_matlu,m_matrix,m_oper,m_paw_dmft,m_special_funcs,m_wffile |
| 222 |
+ !! mat_mlms2jmj,mat_slm2ylm,matcginv,matcginv_dpc,mati3inv,matrginv |
| 223 |
+ !! matrixelmt_g,mean_fftr,meanvalue_g,memana,metcon,metric,metstr,mka2f |
| 224 |
+diff -urN bigdft-abi-1.0.4.old/libABINIT/src/18_timing/timab.F90 bigdft-abi-1.0.4.new/libABINIT/src/18_timing/timab.F90 |
| 225 |
+--- bigdft-abi-1.0.4.old/libABINIT/src/18_timing/timab.F90 2012-07-09 16:43:33.000000000 +0200 |
| 226 |
++++ bigdft-abi-1.0.4.new/libABINIT/src/18_timing/timab.F90 2013-06-11 16:51:00.000000000 +0200 |
| 227 |
+@@ -50,7 +50,7 @@ |
| 228 |
+ !! getgsc,getngrec,gran_potrec,green_kernel,gstate,gstateimg,hartre |
| 229 |
+ !! hartre1,initylmg,inkpts,invars2,inwffil,inwffil3,kpgio,kpgsph,ladielmt |
| 230 |
+ !! lavnl,leave_test,lobpcgIIwf,lobpcgccIIwf,lobpcgccwf,lobpcgwf,loop3dte |
| 231 |
+-!! loper3,m_ab6_invars_f90,m_hidecudarec,m_screening,matrixelmt_g |
| 232 |
++!! loper3,m_ab7_invars_f90,m_hidecudarec,m_screening,matrixelmt_g |
| 233 |
+ !! mean_fftr,meanvalue_g,mkcore,mkffnl,mklocl_realspace,mklocl_recipspace |
| 234 |
+ !! mkresi,mkrho,mkrho3,mkvxc3,mkvxcstr3,newkpt,newocc,newrho,newvtr |
| 235 |
+ !! newvtr3,nhatgrid,nlenergyrec,nonlinear,nonlop,nstdy3,nstwf3,odamix |
| 236 |
+diff -urN bigdft-abi-1.0.4.old/libABINIT/src/32_util/mati3inv.F90 bigdft-abi-1.0.4.new/libABINIT/src/32_util/mati3inv.F90 |
| 237 |
+--- bigdft-abi-1.0.4.old/libABINIT/src/32_util/mati3inv.F90 2012-07-09 16:43:33.000000000 +0200 |
| 238 |
++++ bigdft-abi-1.0.4.new/libABINIT/src/32_util/mati3inv.F90 2013-06-11 16:51:00.000000000 +0200 |
| 239 |
+@@ -32,7 +32,7 @@ |
| 240 |
+ !! TODO |
| 241 |
+ !! |
| 242 |
+ !! PARENTS |
| 243 |
+-!! ab6_symmetry_f90,debug_tools,get_full_kgrid,getkgrid,ingeo,invars2m |
| 244 |
++!! ab7_symmetry_f90,debug_tools,get_full_kgrid,getkgrid,ingeo,invars2m |
| 245 |
+ !! m_bands_sym,m_crystal,m_fft_mesh,m_io_kss,nstdy3,optic,outscfcv,rdddb9 |
| 246 |
+ !! read_gkk,setsym,strainsym,symdij,symdyma,wfconv |
| 247 |
+ !! |
| 248 |
+diff -urN bigdft-abi-1.0.4.old/libABINIT/src/42_geometry/chkprimit.F90 bigdft-abi-1.0.4.new/libABINIT/src/42_geometry/chkprimit.F90 |
| 249 |
+--- bigdft-abi-1.0.4.old/libABINIT/src/42_geometry/chkprimit.F90 2012-07-09 16:43:33.000000000 +0200 |
| 250 |
++++ bigdft-abi-1.0.4.new/libABINIT/src/42_geometry/chkprimit.F90 2013-06-11 16:51:00.000000000 +0200 |
| 251 |
+@@ -32,7 +32,7 @@ |
| 252 |
+ ! |
| 253 |
+ !! |
| 254 |
+ !! PARENTS |
| 255 |
+-!! ingeo,ab6_symmetry_f90 |
| 256 |
++!! ingeo,ab7_symmetry_f90 |
| 257 |
+ !! |
| 258 |
+ !! CHILDREN |
| 259 |
+ !! leave_new,wrtout |
| 260 |
+diff -urN bigdft-abi-1.0.4.old/libABINIT/src/42_geometry/m_ab6_symmetry.F90 bigdft-abi-1.0.4.new/libABINIT/src/42_geometry/m_ab6_symmetry.F90 |
| 261 |
+--- bigdft-abi-1.0.4.old/libABINIT/src/42_geometry/m_ab6_symmetry.F90 2012-07-09 16:43:33.000000000 +0200 |
| 262 |
++++ bigdft-abi-1.0.4.new/libABINIT/src/42_geometry/m_ab6_symmetry.F90 1970-01-01 01:00:00.000000000 +0100 |
| 263 |
+@@ -1,1088 +0,0 @@ |
| 264 |
+-!* * Fortran90 source file * |
| 265 |
+-!* |
| 266 |
+-!* Copyright (c) 2008-2010 ABINIT Group (Damien Caliste) |
| 267 |
+-!* All rights reserved. |
| 268 |
+-!* |
| 269 |
+-!* This file is part of the ABINIT software package. For license information, |
| 270 |
+-!* please see the COPYING file in the top-level directory of the ABINIT source |
| 271 |
+-!* distribution. |
| 272 |
+-!* |
| 273 |
+-!* |
| 274 |
+- |
| 275 |
+-module m_ab6_symmetry |
| 276 |
+- |
| 277 |
+- use defs_basis |
| 278 |
+- |
| 279 |
+- implicit none |
| 280 |
+- |
| 281 |
+- private |
| 282 |
+- |
| 283 |
+- integer, parameter, public :: AB6_MAX_SYMMETRIES = 384 |
| 284 |
+- |
| 285 |
+- type, public :: symmetry_type |
| 286 |
+- ! The input characteristics |
| 287 |
+- real(dp) :: tolsym |
| 288 |
+- real(dp) :: rprimd(3,3), gprimd(3,3), rmet(3,3) |
| 289 |
+- integer :: nAtoms |
| 290 |
+- integer, pointer :: typeAt(:) |
| 291 |
+- real(dp), pointer :: xRed(:,:) |
| 292 |
+- |
| 293 |
+- logical :: withField |
| 294 |
+- real(dp) :: field(3) |
| 295 |
+- |
| 296 |
+- logical :: withJellium |
| 297 |
+- |
| 298 |
+- integer :: withSpin |
| 299 |
+- real(dp), pointer :: spinAt(:,:) |
| 300 |
+- |
| 301 |
+- logical :: withSpinOrbit |
| 302 |
+- |
| 303 |
+- integer :: vacuum(3) |
| 304 |
+- |
| 305 |
+- ! The output characteristics |
| 306 |
+- ! The bravais parameters |
| 307 |
+- integer :: nBravSym |
| 308 |
+- integer :: bravais(11), bravSym(3, 3, AB6_MAX_SYMMETRIES) |
| 309 |
+- ! The symmetry matrices |
| 310 |
+- logical :: auto |
| 311 |
+- integer :: nSym |
| 312 |
+- integer, pointer :: sym(:,:,:) |
| 313 |
+- real(dp), pointer :: transNon(:,:) |
| 314 |
+- integer, pointer :: symAfm(:) |
| 315 |
+- ! Some additional information |
| 316 |
+- integer :: multiplicity |
| 317 |
+- real(dp) :: genAfm(3) |
| 318 |
+- integer :: spaceGroup, pointGroupMagn |
| 319 |
+- integer, pointer :: indexingAtoms(:,:,:) |
| 320 |
+- end type symmetry_type |
| 321 |
+- |
| 322 |
+- ! We store here a list of symmetry objects to be able to |
| 323 |
+- ! call several symmetry operations on different objects. |
| 324 |
+- ! The simplest portable way to do it, is to create |
| 325 |
+- ! a list of Fortran structure and to use the list index |
| 326 |
+- ! as an identifier that can be given to the other languages. |
| 327 |
+- type, private :: symmetry_list |
| 328 |
+- integer :: id |
| 329 |
+- type(symmetry_list), pointer :: next |
| 330 |
+- type(symmetry_type) :: data |
| 331 |
+- end type symmetry_list |
| 332 |
+- type(symmetry_list), pointer :: my_symmetries |
| 333 |
+- integer :: n_symmetries = 0 |
| 334 |
+- |
| 335 |
+- logical, private, parameter :: AB_DBG = .false. |
| 336 |
+- |
| 337 |
+- public :: symmetry_new |
| 338 |
+- public :: symmetry_free |
| 339 |
+- public :: symmetry_set_tolerance |
| 340 |
+- public :: symmetry_set_lattice |
| 341 |
+- public :: symmetry_set_structure |
| 342 |
+- public :: symmetry_set_collinear_spin |
| 343 |
+- public :: symmetry_set_spin |
| 344 |
+- public :: symmetry_set_spin_orbit |
| 345 |
+- public :: symmetry_set_field |
| 346 |
+- public :: symmetry_set_jellium |
| 347 |
+- public :: symmetry_set_periodicity |
| 348 |
+- public :: symmetry_set_n_sym |
| 349 |
+- |
| 350 |
+- public :: symmetry_get_from_id |
| 351 |
+- public :: symmetry_get_n_atoms |
| 352 |
+- public :: symmetry_get_n_sym |
| 353 |
+- public :: symmetry_get_multiplicity |
| 354 |
+- public :: symmetry_get_bravais |
| 355 |
+- public :: symmetry_get_matrices |
| 356 |
+- public :: symmetry_get_matrices_p |
| 357 |
+- public :: symmetry_get_group |
| 358 |
+- public :: symmetry_get_equivalent_atom |
| 359 |
+- |
| 360 |
+-contains |
| 361 |
+- |
| 362 |
+- subroutine new_item(token) |
| 363 |
+- |
| 364 |
+- |
| 365 |
+-!This section has been created automatically by the script Abilint (TD). |
| 366 |
+-!Do not modify the following lines by hand. |
| 367 |
+-!End of the abilint section |
| 368 |
+- |
| 369 |
+- type(symmetry_list), pointer :: token |
| 370 |
+- |
| 371 |
+- ! We allocate a new list token and prepend it. |
| 372 |
+- if (AB_DBG) write(0,*) "AB symmetry: create a new token." |
| 373 |
+- |
| 374 |
+- ! Init case, very first call. |
| 375 |
+- if (n_symmetries == 0) then |
| 376 |
+- nullify(my_symmetries) |
| 377 |
+- end if |
| 378 |
+- |
| 379 |
+- ! Normal treatment. |
| 380 |
+- n_symmetries = n_symmetries + 1 |
| 381 |
+- |
| 382 |
+- allocate(token) |
| 383 |
+- token%id = n_symmetries |
| 384 |
+- call new_symmetry(token%data) |
| 385 |
+- token%next => my_symmetries |
| 386 |
+- |
| 387 |
+- my_symmetries => token |
| 388 |
+- if (AB_DBG) write(0,*) "AB symmetry: creation OK with id ", token%id |
| 389 |
+- end subroutine new_item |
| 390 |
+- |
| 391 |
+- subroutine free_item(token) |
| 392 |
+- |
| 393 |
+- |
| 394 |
+-!This section has been created automatically by the script Abilint (TD). |
| 395 |
+-!Do not modify the following lines by hand. |
| 396 |
+-!End of the abilint section |
| 397 |
+- |
| 398 |
+- type(symmetry_list), pointer :: token |
| 399 |
+- |
| 400 |
+- type(symmetry_list), pointer :: tmp |
| 401 |
+- |
| 402 |
+- if (.not. associated(token)) then |
| 403 |
+- return |
| 404 |
+- end if |
| 405 |
+- |
| 406 |
+- call free_symmetry(token%data) |
| 407 |
+- |
| 408 |
+- if (AB_DBG) write(0,*) "AB symmetry: free request on token ", token%id |
| 409 |
+- ! We remove token from the list. |
| 410 |
+- if (my_symmetries%id == token%id) then |
| 411 |
+- my_symmetries => token%next |
| 412 |
+- else |
| 413 |
+- tmp => my_symmetries |
| 414 |
+- do |
| 415 |
+- if (.not.associated(tmp)) then |
| 416 |
+- return |
| 417 |
+- end if |
| 418 |
+- if (associated(tmp%next) .and. tmp%next%id == token%id) then |
| 419 |
+- exit |
| 420 |
+- end if |
| 421 |
+- tmp => tmp%next |
| 422 |
+- end do |
| 423 |
+- tmp%next => token%next |
| 424 |
+- end if |
| 425 |
+- deallocate(token) |
| 426 |
+- if (AB_DBG) write(0,*) "AB symmetry: free done" |
| 427 |
+- end subroutine free_item |
| 428 |
+- |
| 429 |
+- subroutine get_item(token, id) |
| 430 |
+- |
| 431 |
+- |
| 432 |
+- type(symmetry_list), pointer :: token |
| 433 |
+- integer, intent(in) :: id |
| 434 |
+- |
| 435 |
+- type(symmetry_list), pointer :: tmp |
| 436 |
+- |
| 437 |
+- if (AB_DBG) write(0,*) "AB symmetry: request list element ", id |
| 438 |
+- nullify(token) |
| 439 |
+- |
| 440 |
+- tmp => my_symmetries |
| 441 |
+- do |
| 442 |
+- if (.not. associated(tmp)) then |
| 443 |
+- exit |
| 444 |
+- end if |
| 445 |
+- if (tmp%id == id) then |
| 446 |
+- token => tmp |
| 447 |
+- return |
| 448 |
+- end if |
| 449 |
+- tmp => tmp%next |
| 450 |
+- end do |
| 451 |
+- end subroutine get_item |
| 452 |
+- |
| 453 |
+- subroutine symmetry_get_from_id(sym, id, errno) |
| 454 |
+- |
| 455 |
+- type(symmetry_type), pointer :: sym |
| 456 |
+- integer, intent(in) :: id |
| 457 |
+- integer, intent(out) :: errno |
| 458 |
+- |
| 459 |
+- type(symmetry_list), pointer :: token |
| 460 |
+- |
| 461 |
+- errno = AB6_NO_ERROR |
| 462 |
+- call get_item(token, id) |
| 463 |
+- if (associated(token)) then |
| 464 |
+- sym => token%data |
| 465 |
+- if (sym%nSym <= 0) then |
| 466 |
+- ! We do the computation of the matrix part. |
| 467 |
+- call compute_matrices(sym, errno) |
| 468 |
+- end if |
| 469 |
+- else |
| 470 |
+- errno = AB6_ERROR_OBJ |
| 471 |
+- nullify(sym) |
| 472 |
+- end if |
| 473 |
+- end subroutine symmetry_get_from_id |
| 474 |
+- |
| 475 |
+- subroutine new_symmetry(sym) |
| 476 |
+- |
| 477 |
+- |
| 478 |
+- type(symmetry_type), intent(out) :: sym |
| 479 |
+- |
| 480 |
+- if (AB_DBG) write(0,*) "AB symmetry: create a new symmetry object." |
| 481 |
+- nullify(sym%xRed) |
| 482 |
+- nullify(sym%spinAt) |
| 483 |
+- nullify(sym%typeAt) |
| 484 |
+- sym%tolsym = tol8 |
| 485 |
+- sym%auto = .true. |
| 486 |
+- sym%nSym = 0 |
| 487 |
+- nullify(sym%sym) |
| 488 |
+- nullify(sym%symAfm) |
| 489 |
+- nullify(sym%transNon) |
| 490 |
+- sym%nBravSym = -1 |
| 491 |
+- sym%withField = .false. |
| 492 |
+- sym%withJellium = .false. |
| 493 |
+- sym%withSpin = 1 |
| 494 |
+- sym%withSpinOrbit = .false. |
| 495 |
+- sym%multiplicity = -1 |
| 496 |
+- nullify(sym%indexingAtoms) |
| 497 |
+- sym%vacuum = 0 |
| 498 |
+- end subroutine new_symmetry |
| 499 |
+- |
| 500 |
+- subroutine free_symmetry(sym) |
| 501 |
+- |
| 502 |
+- |
| 503 |
+- type(symmetry_type), intent(inout) :: sym |
| 504 |
+- |
| 505 |
+- if (AB_DBG) write(0,*) "AB symmetry: free a symmetry." |
| 506 |
+- |
| 507 |
+- if (associated(sym%xRed)) deallocate(sym%xRed) |
| 508 |
+- if (associated(sym%spinAt)) deallocate(sym%spinAt) |
| 509 |
+- if (associated(sym%typeAt)) deallocate(sym%typeAt) |
| 510 |
+- if (associated(sym%indexingAtoms)) deallocate(sym%indexingAtoms) |
| 511 |
+- if (associated(sym%sym)) deallocate(sym%sym) |
| 512 |
+- if (associated(sym%symAfm)) deallocate(sym%symAfm) |
| 513 |
+- if (associated(sym%transNon)) deallocate(sym%transNon) |
| 514 |
+- end subroutine free_symmetry |
| 515 |
+- |
| 516 |
+- |
| 517 |
+- |
| 518 |
+- |
| 519 |
+- |
| 520 |
+- subroutine symmetry_new(id) |
| 521 |
+- |
| 522 |
+- |
| 523 |
+-!This section has been created automatically by the script Abilint (TD). |
| 524 |
+-!Do not modify the following lines by hand. |
| 525 |
+-!End of the abilint section |
| 526 |
+- |
| 527 |
+- integer, intent(out) :: id |
| 528 |
+- |
| 529 |
+- type(symmetry_list), pointer :: token |
| 530 |
+- |
| 531 |
+- if (AB_DBG) write(0,*) "AB symmetry: call new symmetry." |
| 532 |
+- call new_item(token) |
| 533 |
+- id = token%id |
| 534 |
+- end subroutine symmetry_new |
| 535 |
+- |
| 536 |
+- subroutine symmetry_free(id) |
| 537 |
+- |
| 538 |
+- |
| 539 |
+-!This section has been created automatically by the script Abilint (TD). |
| 540 |
+-!Do not modify the following lines by hand. |
| 541 |
+-!End of the abilint section |
| 542 |
+- |
| 543 |
+- integer, intent(in) :: id |
| 544 |
+- |
| 545 |
+- type(symmetry_list), pointer :: token |
| 546 |
+- |
| 547 |
+- if (AB_DBG) write(0,*) "AB symmetry: call free symmetry." |
| 548 |
+- |
| 549 |
+- call get_item(token, id) |
| 550 |
+- if (associated(token)) call free_item(token) |
| 551 |
+- end subroutine symmetry_free |
| 552 |
+- |
| 553 |
+- subroutine symmetry_set_tolerance(id, tolsym, errno) |
| 554 |
+- |
| 555 |
+- |
| 556 |
+-!This section has been created automatically by the script Abilint (TD). |
| 557 |
+-!Do not modify the following lines by hand. |
| 558 |
+-!End of the abilint section |
| 559 |
+- |
| 560 |
+- integer, intent(in) :: id |
| 561 |
+- real(dp), intent(in) :: tolsym |
| 562 |
+- integer, intent(out) :: errno |
| 563 |
+- |
| 564 |
+- type(symmetry_list), pointer :: token |
| 565 |
+- |
| 566 |
+- if (AB_DBG) write(0,*) "AB symmetry: call set tolerance." |
| 567 |
+- |
| 568 |
+- errno = AB6_NO_ERROR |
| 569 |
+- call get_item(token, id) |
| 570 |
+- if (.not. associated(token)) then |
| 571 |
+- errno = AB6_ERROR_OBJ |
| 572 |
+- return |
| 573 |
+- end if |
| 574 |
+- |
| 575 |
+- token%data%tolsym = tolsym |
| 576 |
+- |
| 577 |
+- ! We unset all the computed symmetries |
| 578 |
+- token%data%nBravSym = -1 |
| 579 |
+- if (token%data%auto) then |
| 580 |
+- token%data%nSym = 0 |
| 581 |
+- end if |
| 582 |
+- end subroutine symmetry_set_tolerance |
| 583 |
+- |
| 584 |
+- subroutine symmetry_set_lattice(id, rprimd, errno) |
| 585 |
+- |
| 586 |
+- |
| 587 |
+-!This section has been created automatically by the script Abilint (TD). |
| 588 |
+-!Do not modify the following lines by hand. |
| 589 |
+- use interfaces_42_geometry |
| 590 |
+-!End of the abilint section |
| 591 |
+- |
| 592 |
+- integer, intent(in) :: id |
| 593 |
+- real(dp), intent(in) :: rprimd(3,3) |
| 594 |
+- integer, intent(out) :: errno |
| 595 |
+- |
| 596 |
+- type(symmetry_list), pointer :: token |
| 597 |
+- real(dp) :: ucvol |
| 598 |
+- real(dp) :: gmet(3,3) |
| 599 |
+- |
| 600 |
+- if (AB_DBG) write(0,*) "AB symmetry: call set lattice." |
| 601 |
+- if (AB_DBG) write(0, "(A,3F12.6,A)") " (", rprimd(:,1), ")" |
| 602 |
+- if (AB_DBG) write(0, "(A,3F12.6,A)") " (", rprimd(:,2), ")" |
| 603 |
+- if (AB_DBG) write(0, "(A,3F12.6,A)") " (", rprimd(:,3), ")" |
| 604 |
+- |
| 605 |
+- errno = AB6_NO_ERROR |
| 606 |
+- call get_item(token, id) |
| 607 |
+- if (.not. associated(token)) then |
| 608 |
+- errno = AB6_ERROR_OBJ |
| 609 |
+- return |
| 610 |
+- end if |
| 611 |
+- |
| 612 |
+- token%data%rprimd = rprimd |
| 613 |
+- call metric(gmet, token%data%gprimd, -1, token%data%rmet, rprimd, ucvol) |
| 614 |
+- |
| 615 |
+- ! We unset all the computed symmetries |
| 616 |
+- token%data%nBravSym = -1 |
| 617 |
+- if (token%data%auto) then |
| 618 |
+- token%data%nSym = 0 |
| 619 |
+- end if |
| 620 |
+- end subroutine symmetry_set_lattice |
| 621 |
+- |
| 622 |
+- subroutine symmetry_set_structure(id, nAtoms, typeAt, xRed, errno) |
| 623 |
+- |
| 624 |
+- |
| 625 |
+-!This section has been created automatically by the script Abilint (TD). |
| 626 |
+-!Do not modify the following lines by hand. |
| 627 |
+-!End of the abilint section |
| 628 |
+- |
| 629 |
+- integer, intent(in) :: id |
| 630 |
+- integer, intent(in) :: nAtoms |
| 631 |
+- integer, intent(in) :: typeAt(nAtoms) |
| 632 |
+- real(dp), intent(in) :: xRed(3,nAtoms) |
| 633 |
+- integer, intent(out) :: errno |
| 634 |
+- |
| 635 |
+- type(symmetry_list), pointer :: token |
| 636 |
+- integer :: i |
| 637 |
+- |
| 638 |
+- if (AB_DBG) write(0,*) "AB symmetry: call set structure." |
| 639 |
+- if (AB_DBG) write(0, "(A,I3,A)") " ", nAtoms, " atoms" |
| 640 |
+- if (AB_DBG) then |
| 641 |
+- do i = 1, nAtoms, 1 |
| 642 |
+- write(0, "(A,3F12.6,I3)") " ", xRed(:, i), typeAt(i) |
| 643 |
+- end do |
| 644 |
+- end if |
| 645 |
+- |
| 646 |
+- errno = AB6_NO_ERROR |
| 647 |
+- call get_item(token, id) |
| 648 |
+- if (.not. associated(token)) then |
| 649 |
+- errno = AB6_ERROR_OBJ |
| 650 |
+- return |
| 651 |
+- end if |
| 652 |
+- |
| 653 |
+- token%data%nAtoms = nAtoms |
| 654 |
+- allocate(token%data%typeAt(nAtoms)) |
| 655 |
+- token%data%typeAt = typeAt |
| 656 |
+- allocate(token%data%xRed(3, nAtoms)) |
| 657 |
+- token%data%xRed = xRed |
| 658 |
+- |
| 659 |
+- ! We unset only the symmetries |
| 660 |
+- if (token%data%auto) then |
| 661 |
+- token%data%nSym = 0 |
| 662 |
+- end if |
| 663 |
+- if (associated(token%data%indexingAtoms)) deallocate(token%data%indexingAtoms) |
| 664 |
+- end subroutine symmetry_set_structure |
| 665 |
+- |
| 666 |
+- subroutine symmetry_set_spin(id, nAtoms, spinAt, errno) |
| 667 |
+- |
| 668 |
+- |
| 669 |
+-!This section has been created automatically by the script Abilint (TD). |
| 670 |
+-!Do not modify the following lines by hand. |
| 671 |
+-!End of the abilint section |
| 672 |
+- |
| 673 |
+- integer, intent(in) :: id |
| 674 |
+- integer, intent(in) :: nAtoms |
| 675 |
+- real(dp), intent(in) :: spinAt(3,nAtoms) |
| 676 |
+- integer, intent(out) :: errno |
| 677 |
+- |
| 678 |
+- type(symmetry_list), pointer :: token |
| 679 |
+- integer :: i |
| 680 |
+- |
| 681 |
+- if (AB_DBG) write(0,*) "AB symmetry: call set spin." |
| 682 |
+- if (AB_DBG) then |
| 683 |
+- do i = 1, nAtoms, 1 |
| 684 |
+- write(0, "(A,3F12.6)") " ", spinAt(:, i) |
| 685 |
+- end do |
| 686 |
+- end if |
| 687 |
+- |
| 688 |
+- errno = AB6_NO_ERROR |
| 689 |
+- call get_item(token, id) |
| 690 |
+- if (.not. associated(token)) then |
| 691 |
+- errno = AB6_ERROR_OBJ |
| 692 |
+- return |
| 693 |
+- end if |
| 694 |
+- if (token%data%nAtoms /= nAtoms) then |
| 695 |
+- errno = AB6_ERROR_ARG |
| 696 |
+- return |
| 697 |
+- end if |
| 698 |
+- |
| 699 |
+- token%data%withSpin = 4 |
| 700 |
+- allocate(token%data%spinAt(3, nAtoms)) |
| 701 |
+- token%data%spinAt = spinAt |
| 702 |
+- |
| 703 |
+- ! We unset only the symmetries |
| 704 |
+- if (token%data%auto) then |
| 705 |
+- token%data%nSym = 0 |
| 706 |
+- end if |
| 707 |
+- end subroutine symmetry_set_spin |
| 708 |
+- |
| 709 |
+- subroutine symmetry_set_collinear_spin(id, nAtoms, spinAt, errno) |
| 710 |
+- |
| 711 |
+- |
| 712 |
+-!This section has been created automatically by the script Abilint (TD). |
| 713 |
+-!Do not modify the following lines by hand. |
| 714 |
+-!End of the abilint section |
| 715 |
+- |
| 716 |
+- integer, intent(in) :: id |
| 717 |
+- integer, intent(in) :: nAtoms |
| 718 |
+- integer, intent(in) :: spinAt(nAtoms) |
| 719 |
+- integer, intent(out) :: errno |
| 720 |
+- |
| 721 |
+- type(symmetry_list), pointer :: token |
| 722 |
+- integer :: i |
| 723 |
+- |
| 724 |
+- if (AB_DBG) write(0,*) "AB symmetry: call set collinear spin." |
| 725 |
+- if (AB_DBG) then |
| 726 |
+- do i = 1, nAtoms, 1 |
| 727 |
+- write(0, "(A,I3)") " ", spinAt(i) |
| 728 |
+- end do |
| 729 |
+- end if |
| 730 |
+- |
| 731 |
+- errno = AB6_NO_ERROR |
| 732 |
+- call get_item(token, id) |
| 733 |
+- if (.not. associated(token)) then |
| 734 |
+- errno = AB6_ERROR_OBJ |
| 735 |
+- return |
| 736 |
+- end if |
| 737 |
+- if (token%data%nAtoms /= nAtoms) then |
| 738 |
+- errno = AB6_ERROR_ARG |
| 739 |
+- return |
| 740 |
+- end if |
| 741 |
+- |
| 742 |
+- token%data%withSpin = 2 |
| 743 |
+- allocate(token%data%spinAt(1, nAtoms)) |
| 744 |
+- token%data%spinAt = real(reshape(spinAt, (/ 1, nAtoms /)), dp) |
| 745 |
+- |
| 746 |
+- ! We unset only the symmetries |
| 747 |
+- if (token%data%auto) then |
| 748 |
+- token%data%nSym = 0 |
| 749 |
+- end if |
| 750 |
+- end subroutine symmetry_set_collinear_spin |
| 751 |
+- |
| 752 |
+- subroutine symmetry_set_spin_orbit(id, withSpinOrbit, errno) |
| 753 |
+- |
| 754 |
+- |
| 755 |
+-!This section has been created automatically by the script Abilint (TD). |
| 756 |
+-!Do not modify the following lines by hand. |
| 757 |
+-!End of the abilint section |
| 758 |
+- |
| 759 |
+- integer, intent(in) :: id |
| 760 |
+- logical, intent(in) :: withSpinOrbit |
| 761 |
+- integer, intent(out) :: errno |
| 762 |
+- |
| 763 |
+- type(symmetry_list), pointer :: token |
| 764 |
+- |
| 765 |
+- if (AB_DBG) write(0,*) "AB symmetry: call set spin orbit." |
| 766 |
+- |
| 767 |
+- errno = AB6_NO_ERROR |
| 768 |
+- call get_item(token, id) |
| 769 |
+- if (.not. associated(token)) then |
| 770 |
+- errno = AB6_ERROR_OBJ |
| 771 |
+- return |
| 772 |
+- end if |
| 773 |
+- |
| 774 |
+- token%data%withSpinOrbit = withSpinOrbit |
| 775 |
+- |
| 776 |
+- ! We unset only the symmetries |
| 777 |
+- if (token%data%auto) then |
| 778 |
+- token%data%nSym = 0 |
| 779 |
+- end if |
| 780 |
+- end subroutine symmetry_set_spin_orbit |
| 781 |
+- |
| 782 |
+- subroutine symmetry_set_field(id, field, errno) |
| 783 |
+- |
| 784 |
+- |
| 785 |
+-!This section has been created automatically by the script Abilint (TD). |
| 786 |
+-!Do not modify the following lines by hand. |
| 787 |
+-!End of the abilint section |
| 788 |
+- |
| 789 |
+- integer, intent(in) :: id |
| 790 |
+- real(dp), intent(in) :: field(3) |
| 791 |
+- integer, intent(out) :: errno |
| 792 |
+- |
| 793 |
+- type(symmetry_list), pointer :: token |
| 794 |
+- |
| 795 |
+- if (AB_DBG) write(0,*) "AB symmetry: call set field." |
| 796 |
+- |
| 797 |
+- errno = AB6_NO_ERROR |
| 798 |
+- call get_item(token, id) |
| 799 |
+- if (.not. associated(token)) then |
| 800 |
+- errno = AB6_ERROR_OBJ |
| 801 |
+- return |
| 802 |
+- end if |
| 803 |
+- |
| 804 |
+- token%data%withField = .true. |
| 805 |
+- token%data%field = field |
| 806 |
+- |
| 807 |
+- ! We unset all the computed symmetries |
| 808 |
+- token%data%nBravSym = -1 |
| 809 |
+- if (token%data%auto) then |
| 810 |
+- token%data%nSym = 0 |
| 811 |
+- end if |
| 812 |
+- end subroutine symmetry_set_field |
| 813 |
+- |
| 814 |
+- subroutine symmetry_set_jellium(id, jellium, errno) |
| 815 |
+- |
| 816 |
+- |
| 817 |
+-!This section has been created automatically by the script Abilint (TD). |
| 818 |
+-!Do not modify the following lines by hand. |
| 819 |
+-!End of the abilint section |
| 820 |
+- |
| 821 |
+- integer, intent(in) :: id |
| 822 |
+- logical, intent(in) :: jellium |
| 823 |
+- integer, intent(out) :: errno |
| 824 |
+- |
| 825 |
+- type(symmetry_list), pointer :: token |
| 826 |
+- |
| 827 |
+- if (AB_DBG) write(0,*) "AB symmetry: call set jellium." |
| 828 |
+- |
| 829 |
+- errno = AB6_NO_ERROR |
| 830 |
+- call get_item(token, id) |
| 831 |
+- if (.not. associated(token)) then |
| 832 |
+- errno = AB6_ERROR_OBJ |
| 833 |
+- return |
| 834 |
+- end if |
| 835 |
+- |
| 836 |
+- token%data%withJellium = jellium |
| 837 |
+- |
| 838 |
+- ! We unset only the symmetries |
| 839 |
+- if (token%data%auto) then |
| 840 |
+- token%data%nSym = 0 |
| 841 |
+- end if |
| 842 |
+- end subroutine symmetry_set_jellium |
| 843 |
+- |
| 844 |
+- subroutine symmetry_set_periodicity(id, periodic, errno) |
| 845 |
+- |
| 846 |
+- |
| 847 |
+-!This section has been created automatically by the script Abilint (TD). |
| 848 |
+-!Do not modify the following lines by hand. |
| 849 |
+-!End of the abilint section |
| 850 |
+- |
| 851 |
+- integer, intent(in) :: id |
| 852 |
+- logical, intent(in) :: periodic(3) |
| 853 |
+- integer, intent(out) :: errno |
| 854 |
+- |
| 855 |
+- type(symmetry_list), pointer :: token |
| 856 |
+- |
| 857 |
+- if (AB_DBG) write(0,*) "AB symmetry: call set periodicity." |
| 858 |
+- if (AB_DBG) write(0, "(A,3L1,A)") " (", periodic, ")" |
| 859 |
+- |
| 860 |
+- errno = AB6_NO_ERROR |
| 861 |
+- call get_item(token, id) |
| 862 |
+- if (.not. associated(token)) then |
| 863 |
+- errno = AB6_ERROR_OBJ |
| 864 |
+- return |
| 865 |
+- end if |
| 866 |
+- |
| 867 |
+- token%data%vacuum = 0 |
| 868 |
+- if (.not. periodic(1)) token%data%vacuum(1) = 1 |
| 869 |
+- if (.not. periodic(2)) token%data%vacuum(2) = 1 |
| 870 |
+- if (.not. periodic(3)) token%data%vacuum(3) = 1 |
| 871 |
+- end subroutine symmetry_set_periodicity |
| 872 |
+- |
| 873 |
+- |
| 874 |
+- |
| 875 |
+- |
| 876 |
+- |
| 877 |
+- subroutine symmetry_get_n_atoms(id, nAtoms, errno) |
| 878 |
+- !scalars |
| 879 |
+- |
| 880 |
+-!This section has been created automatically by the script Abilint (TD). |
| 881 |
+-!Do not modify the following lines by hand. |
| 882 |
+-!End of the abilint section |
| 883 |
+- |
| 884 |
+- integer, intent(in) :: id |
| 885 |
+- integer, intent(out) :: errno |
| 886 |
+- integer, intent(out) :: nAtoms |
| 887 |
+- |
| 888 |
+- type(symmetry_list), pointer :: token |
| 889 |
+- |
| 890 |
+- if (AB_DBG) write(0,*) "AB symmetry: call get nAtoms." |
| 891 |
+- |
| 892 |
+- errno = AB6_NO_ERROR |
| 893 |
+- call get_item(token, id) |
| 894 |
+- if (.not. associated(token)) then |
| 895 |
+- errno = AB6_ERROR_OBJ |
| 896 |
+- return |
| 897 |
+- end if |
| 898 |
+- |
| 899 |
+- nAtoms = token%data%nAtoms |
| 900 |
+- end subroutine symmetry_get_n_atoms |
| 901 |
+- |
| 902 |
+- subroutine compute_bravais(sym) |
| 903 |
+- |
| 904 |
+- |
| 905 |
+-!This section has been created automatically by the script Abilint (TD). |
| 906 |
+-!Do not modify the following lines by hand. |
| 907 |
+- use interfaces_42_geometry |
| 908 |
+-!End of the abilint section |
| 909 |
+- |
| 910 |
+- type(symmetry_type), intent(inout) :: sym |
| 911 |
+- |
| 912 |
+- integer :: berryopt |
| 913 |
+- |
| 914 |
+- ! We do the computation |
| 915 |
+- if (sym%withField) then |
| 916 |
+- berryopt = 4 |
| 917 |
+- else |
| 918 |
+- berryopt = 0 |
| 919 |
+- end if |
| 920 |
+- if (AB_DBG) write(0,*) "AB symmetry: call ABINIT symlatt." |
| 921 |
+- call symlatt(sym%bravais, AB6_MAX_SYMMETRIES, & |
| 922 |
+- & sym%nBravSym, sym%bravSym, sym%rprimd, sym%tolsym) |
| 923 |
+- if (AB_DBG) write(0,*) "AB symmetry: call ABINIT OK." |
| 924 |
+- if (AB_DBG) write(0, "(A,I3)") " nSymBrav :", sym%nBravSym |
| 925 |
+- if (AB_DBG) write(0, "(A,I3)") " holohedry:", sym%bravais(1) |
| 926 |
+- if (AB_DBG) write(0, "(A,I3)") " center :", sym%bravais(2) |
| 927 |
+- end subroutine compute_bravais |
| 928 |
+- |
| 929 |
+- subroutine symmetry_get_bravais(id, bravais, holohedry, center, & |
| 930 |
+- & nBravSym, bravSym, errno) |
| 931 |
+- !scalars |
| 932 |
+- |
| 933 |
+-!This section has been created automatically by the script Abilint (TD). |
| 934 |
+-!Do not modify the following lines by hand. |
| 935 |
+-!End of the abilint section |
| 936 |
+- |
| 937 |
+- integer, intent(in) :: id |
| 938 |
+- integer, intent(out) :: errno |
| 939 |
+- integer, intent(out) :: nBravSym, holohedry, center |
| 940 |
+- !arrays |
| 941 |
+- integer, intent(out) :: bravais(3,3), bravSym(3, 3, AB6_MAX_SYMMETRIES) |
| 942 |
+- |
| 943 |
+- type(symmetry_list), pointer :: token |
| 944 |
+- |
| 945 |
+- if (AB_DBG) write(0,*) "AB symmetry: call get bravais." |
| 946 |
+- |
| 947 |
+- errno = AB6_NO_ERROR |
| 948 |
+- call get_item(token, id) |
| 949 |
+- if (.not. associated(token)) then |
| 950 |
+- errno = AB6_ERROR_OBJ |
| 951 |
+- return |
| 952 |
+- end if |
| 953 |
+- |
| 954 |
+- if (token%data%nBravSym < 0) then |
| 955 |
+- ! We do the computation |
| 956 |
+- call compute_bravais(token%data) |
| 957 |
+- end if |
| 958 |
+- |
| 959 |
+- holohedry = token%data%bravais(1) |
| 960 |
+- center = token%data%bravais(2) |
| 961 |
+- bravais = reshape(token%data%bravais(3:11), (/ 3,3 /)) |
| 962 |
+- nBravSym = token%data%nBravSym |
| 963 |
+- bravSym(:, :, 1:nBravSym) = token%data%bravSym(:, :, 1:nBravSym) |
| 964 |
+- end subroutine symmetry_get_bravais |
| 965 |
+- |
| 966 |
+- subroutine compute_matrices(sym, errno) |
| 967 |
+- |
| 968 |
+- |
| 969 |
+-!This section has been created automatically by the script Abilint (TD). |
| 970 |
+-!Do not modify the following lines by hand. |
| 971 |
+- use interfaces_42_geometry |
| 972 |
+-!End of the abilint section |
| 973 |
+- |
| 974 |
+- type(symmetry_type), intent(inout) :: sym |
| 975 |
+- integer, intent(out) :: errno |
| 976 |
+- |
| 977 |
+- integer :: berryopt, jellslab, noncol |
| 978 |
+- integer :: use_inversion |
| 979 |
+- real(dp), pointer :: spinAt_(:,:) |
| 980 |
+- integer :: sym_(3, 3, AB6_MAX_SYMMETRIES) |
| 981 |
+- real(dp) :: transNon_(3, AB6_MAX_SYMMETRIES) |
| 982 |
+- integer :: symAfm_(AB6_MAX_SYMMETRIES) |
| 983 |
+- |
| 984 |
+- errno = AB6_NO_ERROR |
| 985 |
+- |
| 986 |
+- if (sym%nBravSym < 0) then |
| 987 |
+- ! We do the computation of the Bravais part. |
| 988 |
+- call compute_bravais(sym) |
| 989 |
+- end if |
| 990 |
+- |
| 991 |
+- if (sym%withField) then |
| 992 |
+- berryopt = 4 |
| 993 |
+- else |
| 994 |
+- berryopt = 0 |
| 995 |
+- end if |
| 996 |
+- if (sym%withJellium) then |
| 997 |
+- jellslab = 1 |
| 998 |
+- else |
| 999 |
+- jellslab = 0 |
| 1000 |
+- end if |
| 1001 |
+- if (sym%withSpin == 4) then |
| 1002 |
+- noncol = 1 |
| 1003 |
+- spinAt_ => sym%spinAt |
| 1004 |
+- else if (sym%withSpin == 2) then |
| 1005 |
+- noncol = 0 |
| 1006 |
+- spinAt_ => sym%spinAt |
| 1007 |
+- else |
| 1008 |
+- noncol = 0 |
| 1009 |
+- allocate(spinAt_(3, sym%nAtoms)) |
| 1010 |
+- spinAt_ = 0 |
| 1011 |
+- end if |
| 1012 |
+- if (sym%withSpinOrbit) then |
| 1013 |
+- use_inversion = 0 |
| 1014 |
+- else |
| 1015 |
+- use_inversion = 1 |
| 1016 |
+- end if |
| 1017 |
+- |
| 1018 |
+- if (sym%nsym == 0) then |
| 1019 |
+- if (AB_DBG) write(0,*) "AB symmetry: call ABINIT symfind." |
| 1020 |
+- call symfind(berryopt, sym%field, sym%gprimd, jellslab, AB6_MAX_SYMMETRIES, & |
| 1021 |
+- & sym%nAtoms, noncol, sym%nBravSym, sym%nSym, sym%bravSym, spinAt_, & |
| 1022 |
+- & symAfm_, sym_, transNon_, sym%tolsym, sym%typeAt, & |
| 1023 |
+- & use_inversion, sym%xRed) |
| 1024 |
+- if (AB_DBG) write(0,*) "AB symmetry: call ABINIT OK." |
| 1025 |
+- if (AB_DBG) write(0, "(A,I3)") " nSym:", sym%nSym |
| 1026 |
+- if (associated(sym%sym)) deallocate(sym%sym) |
| 1027 |
+- if (associated(sym%symAfm)) deallocate(sym%symAfm) |
| 1028 |
+- if (associated(sym%transNon)) deallocate(sym%transNon) |
| 1029 |
+- allocate(sym%sym(3, 3, sym%nSym)) |
| 1030 |
+- sym%sym(:,:,:) = sym_(:,:, 1:sym%nSym) |
| 1031 |
+- allocate(sym%symAfm(sym%nSym)) |
| 1032 |
+- sym%symAfm(:) = symAfm_(1:sym%nSym) |
| 1033 |
+- allocate(sym%transNon(3, sym%nSym)) |
| 1034 |
+- sym%transNon(:,:) = transNon_(:, 1:sym%nSym) |
| 1035 |
+- else if (sym%nsym < 0) then |
| 1036 |
+- sym%nsym = -sym%nsym |
| 1037 |
+- sym_(:,:, 1:sym%nSym) = sym%sym(:,:,:) |
| 1038 |
+- transNon_(:, 1:sym%nSym) = sym%transNon(:,:) |
| 1039 |
+- symAfm_(1:sym%nSym) = sym%symAfm(:) |
| 1040 |
+- end if |
| 1041 |
+- |
| 1042 |
+- if (sym%withSpin == 1) then |
| 1043 |
+- deallocate(spinAt_) |
| 1044 |
+- end if |
| 1045 |
+- |
| 1046 |
+- if (AB_DBG) write(0,*) "AB symmetry: call ABINIT symanal." |
| 1047 |
+- call symanal(sym%bravais, 0, sym%genAfm, AB6_MAX_SYMMETRIES, sym%nSym, & |
| 1048 |
+- & sym%pointGroupMagn, sym%rprimd, sym%spaceGroup, symAfm_, & |
| 1049 |
+- & sym_, transNon_, sym%tolsym) |
| 1050 |
+- if (AB_DBG) write(0,*) "AB symmetry: call ABINIT OK." |
| 1051 |
+- sym%transNon(:,:) = transNon_(:, 1:sym%nSym) |
| 1052 |
+- |
| 1053 |
+- if (sym%bravais(1) < 0) then |
| 1054 |
+- sym%multiplicity = 2 |
| 1055 |
+- else |
| 1056 |
+- sym%multiplicity = 1 |
| 1057 |
+- end if |
| 1058 |
+- if (AB_DBG) write(0, "(A,I3)") " multi:", sym%multiplicity |
| 1059 |
+- if (AB_DBG) write(0, "(A,I3)") " space:", sym%spaceGroup |
| 1060 |
+- end subroutine compute_matrices |
| 1061 |
+- |
| 1062 |
+- subroutine symmetry_get_n_sym(id, nSym, errno) |
| 1063 |
+- !scalars |
| 1064 |
+- |
| 1065 |
+-!This section has been created automatically by the script Abilint (TD). |
| 1066 |
+-!Do not modify the following lines by hand. |
| 1067 |
+-!End of the abilint section |
| 1068 |
+- |
| 1069 |
+- integer, intent(in) :: id |
| 1070 |
+- integer, intent(out) :: errno |
| 1071 |
+- integer, intent(out) :: nSym |
| 1072 |
+- |
| 1073 |
+- type(symmetry_list), pointer :: token |
| 1074 |
+- |
| 1075 |
+- if (AB_DBG) write(0,*) "AB symmetry: call get nSym." |
| 1076 |
+- |
| 1077 |
+- errno = AB6_NO_ERROR |
| 1078 |
+- call get_item(token, id) |
| 1079 |
+- if (.not. associated(token)) then |
| 1080 |
+- errno = AB6_ERROR_OBJ |
| 1081 |
+- return |
| 1082 |
+- end if |
| 1083 |
+- |
| 1084 |
+- if (token%data%nSym <= 0) then |
| 1085 |
+- ! We do the computation of the matrix part. |
| 1086 |
+- call compute_matrices(token%data, errno) |
| 1087 |
+- end if |
| 1088 |
+- |
| 1089 |
+- nSym = token%data%nSym |
| 1090 |
+- end subroutine symmetry_get_n_sym |
| 1091 |
+- |
| 1092 |
+- subroutine symmetry_set_n_sym(id, nSym, sym, transNon, symAfm, errno) |
| 1093 |
+- !scalars |
| 1094 |
+- |
| 1095 |
+-!This section has been created automatically by the script Abilint (TD). |
| 1096 |
+-!Do not modify the following lines by hand. |
| 1097 |
+-!End of the abilint section |
| 1098 |
+- |
| 1099 |
+- integer, intent(in) :: id |
| 1100 |
+- integer, intent(in) :: nSym |
| 1101 |
+- integer, intent(in) :: sym(3, 3, nSym) |
| 1102 |
+- real(dp), intent(in) :: transNon(3, nSym) |
| 1103 |
+- integer, intent(in) :: symAfm(nSym) |
| 1104 |
+- integer, intent(out) :: errno |
| 1105 |
+- |
| 1106 |
+- type(symmetry_list), pointer :: token |
| 1107 |
+- |
| 1108 |
+- if (AB_DBG) write(0,*) "AB symmetry: call get nSym." |
| 1109 |
+- |
| 1110 |
+- errno = AB6_NO_ERROR |
| 1111 |
+- call get_item(token, id) |
| 1112 |
+- if (.not. associated(token)) then |
| 1113 |
+- errno = AB6_ERROR_OBJ |
| 1114 |
+- return |
| 1115 |
+- end if |
| 1116 |
+- |
| 1117 |
+- if (nSym <= 0) then |
| 1118 |
+- errno = AB6_ERROR_ARG |
| 1119 |
+- return |
| 1120 |
+- else |
| 1121 |
+- allocate(token%data%sym(3, 3, nSym)) |
| 1122 |
+- token%data%sym(:,:,:) = sym(:,:,:) |
| 1123 |
+- allocate(token%data%symAfm(nSym)) |
| 1124 |
+- token%data%symAfm(:) = symAfm(:) |
| 1125 |
+- allocate(token%data%transNon(3, nSym)) |
| 1126 |
+- token%data%transNon(:,:) = transNon(:,:) |
| 1127 |
+- |
| 1128 |
+- token%data%auto = .false. |
| 1129 |
+- token%data%nsym = -nSym |
| 1130 |
+- end if |
| 1131 |
+- |
| 1132 |
+- ! We do the computation of the matrix part. |
| 1133 |
+- call compute_matrices(token%data, errno) |
| 1134 |
+- end subroutine symmetry_set_n_sym |
| 1135 |
+- |
| 1136 |
+- subroutine symmetry_get_matrices(id, nSym, sym, transNon, symAfm, errno) |
| 1137 |
+- |
| 1138 |
+- |
| 1139 |
+-!This section has been created automatically by the script Abilint (TD). |
| 1140 |
+-!Do not modify the following lines by hand. |
| 1141 |
+-!End of the abilint section |
| 1142 |
+- |
| 1143 |
+- integer, intent(in) :: id |
| 1144 |
+- integer, intent(out) :: errno |
| 1145 |
+- integer, intent(out) :: nSym |
| 1146 |
+- integer, intent(out) :: sym(3, 3, AB6_MAX_SYMMETRIES) |
| 1147 |
+- integer, intent(out) :: symAfm(AB6_MAX_SYMMETRIES) |
| 1148 |
+- real(dp), intent(out) :: transNon(3, AB6_MAX_SYMMETRIES) |
| 1149 |
+- |
| 1150 |
+- type(symmetry_list), pointer :: token |
| 1151 |
+- |
| 1152 |
+- if (AB_DBG) write(0,*) "AB symmetry: call get matrices." |
| 1153 |
+- |
| 1154 |
+- errno = AB6_NO_ERROR |
| 1155 |
+- call get_item(token, id) |
| 1156 |
+- if (.not. associated(token)) then |
| 1157 |
+- errno = AB6_ERROR_OBJ |
| 1158 |
+- return |
| 1159 |
+- end if |
| 1160 |
+- |
| 1161 |
+- if (token%data%nSym <= 0) then |
| 1162 |
+- ! We do the computation of the matrix part. |
| 1163 |
+- call compute_matrices(token%data, errno) |
| 1164 |
+- end if |
| 1165 |
+- |
| 1166 |
+- nSym = token%data%nSym |
| 1167 |
+- sym(:, :, 1:nSym) = token%data%sym(:, :,:) |
| 1168 |
+- symAfm(1:nSym) = token%data%symAfm(:) |
| 1169 |
+- transNon(:, 1:nSym) = token%data%transNon(:,:) |
| 1170 |
+- end subroutine symmetry_get_matrices |
| 1171 |
+- |
| 1172 |
+- subroutine symmetry_get_matrices_p(id, nSym, sym, transNon, symAfm, errno) |
| 1173 |
+- |
| 1174 |
+- |
| 1175 |
+-!This section has been created automatically by the script Abilint (TD). |
| 1176 |
+-!Do not modify the following lines by hand. |
| 1177 |
+-!End of the abilint section |
| 1178 |
+- |
| 1179 |
+- integer, intent(in) :: id |
| 1180 |
+- integer, intent(out) :: errno |
| 1181 |
+- integer, intent(out) :: nSym |
| 1182 |
+- integer, pointer :: sym(:,:,:) |
| 1183 |
+- integer, pointer :: symAfm(:) |
| 1184 |
+- real(dp), pointer :: transNon(:,:) |
| 1185 |
+- |
| 1186 |
+- type(symmetry_list), pointer :: token |
| 1187 |
+- |
| 1188 |
+- if (AB_DBG) write(0,*) "AB symmetry: call get matrices as pointers." |
| 1189 |
+- |
| 1190 |
+- errno = AB6_NO_ERROR |
| 1191 |
+- call get_item(token, id) |
| 1192 |
+- if (.not. associated(token)) then |
| 1193 |
+- errno = AB6_ERROR_OBJ |
| 1194 |
+- return |
| 1195 |
+- end if |
| 1196 |
+- |
| 1197 |
+- if (token%data%nSym <= 0) then |
| 1198 |
+- ! We do the computation of the matrix part. |
| 1199 |
+- call compute_matrices(token%data, errno) |
| 1200 |
+- end if |
| 1201 |
+- |
| 1202 |
+- nSym = token%data%nSym |
| 1203 |
+- sym => token%data%sym |
| 1204 |
+- symAfm => token%data%symAfm |
| 1205 |
+- transNon => token%data%transNon |
| 1206 |
+- end subroutine symmetry_get_matrices_p |
| 1207 |
+- |
| 1208 |
+- subroutine symmetry_get_multiplicity(id, multiplicity, errno) |
| 1209 |
+- |
| 1210 |
+- |
| 1211 |
+-!This section has been created automatically by the script Abilint (TD). |
| 1212 |
+-!Do not modify the following lines by hand. |
| 1213 |
+-!End of the abilint section |
| 1214 |
+- |
| 1215 |
+- integer, intent(in) :: id |
| 1216 |
+- integer, intent(out) :: multiplicity, errno |
| 1217 |
+- |
| 1218 |
+- type(symmetry_list), pointer :: token |
| 1219 |
+- |
| 1220 |
+- if (AB_DBG) write(0,*) "AB symmetry: call get multiplicity." |
| 1221 |
+- |
| 1222 |
+- errno = AB6_NO_ERROR |
| 1223 |
+- call get_item(token, id) |
| 1224 |
+- if (.not. associated(token)) then |
| 1225 |
+- errno = AB6_ERROR_OBJ |
| 1226 |
+- return |
| 1227 |
+- end if |
| 1228 |
+- |
| 1229 |
+- if (token%data%multiplicity < 0) then |
| 1230 |
+- ! We do the computation of the matrix part. |
| 1231 |
+- call compute_matrices(token%data, errno) |
| 1232 |
+- end if |
| 1233 |
+- multiplicity = token%data%multiplicity |
| 1234 |
+- end subroutine symmetry_get_multiplicity |
| 1235 |
+- |
| 1236 |
+- subroutine symmetry_get_group(id, spaceGroup, spaceGroupId, & |
| 1237 |
+- & pointGroupMagn, genAfm, errno) |
| 1238 |
+- |
| 1239 |
+- |
| 1240 |
+-!This section has been created automatically by the script Abilint (TD). |
| 1241 |
+-!Do not modify the following lines by hand. |
| 1242 |
+- use interfaces_42_geometry |
| 1243 |
+-!End of the abilint section |
| 1244 |
+- |
| 1245 |
+- integer, intent(in) :: id |
| 1246 |
+- integer, intent(out) :: errno |
| 1247 |
+- real(dp), intent(out) :: genAfm(3) |
| 1248 |
+- character(len=15), intent(out) :: spaceGroup |
| 1249 |
+- integer, intent(out) :: spaceGroupId, pointGroupMagn |
| 1250 |
+- |
| 1251 |
+- type(symmetry_list), pointer :: token |
| 1252 |
+- integer :: sporder |
| 1253 |
+- character(len=1) :: brvLattice |
| 1254 |
+- character(len=15) :: ptintsb,ptschsb,schsb,spgrp |
| 1255 |
+- character(len=35) :: intsbl |
| 1256 |
+- |
| 1257 |
+- if (AB_DBG) write(0,*) "AB symmetry: call get group." |
| 1258 |
+- |
| 1259 |
+- errno = AB6_NO_ERROR |
| 1260 |
+- call get_item(token, id) |
| 1261 |
+- if (.not. associated(token)) then |
| 1262 |
+- errno = AB6_ERROR_OBJ |
| 1263 |
+- return |
| 1264 |
+- end if |
| 1265 |
+- |
| 1266 |
+- if (token%data%multiplicity < 0) then |
| 1267 |
+- ! We do the computation of the matrix part. |
| 1268 |
+- call compute_matrices(token%data, errno) |
| 1269 |
+- end if |
| 1270 |
+- |
| 1271 |
+- if (token%data%multiplicity /= 1) then |
| 1272 |
+- errno = AB6_ERROR_SYM_NOT_PRIMITIVE |
| 1273 |
+- return |
| 1274 |
+- end if |
| 1275 |
+- |
| 1276 |
+- call spgdata(brvLattice,spgrp,intsbl,ptintsb,ptschsb,& |
| 1277 |
+- & schsb,1,token%data%spaceGroup,sporder,1) |
| 1278 |
+- |
| 1279 |
+- write(spaceGroup, "(3A)") brvLattice, " ", trim(spgrp(1:13)) |
| 1280 |
+- pointGroupMagn = token%data%pointGroupMagn |
| 1281 |
+- spaceGroupId = token%data%spaceGroup |
| 1282 |
+- genAfm = token%data%genAfm |
| 1283 |
+- end subroutine symmetry_get_group |
| 1284 |
+- |
| 1285 |
+- subroutine compute_equivalent_atoms(sym) |
| 1286 |
+- |
| 1287 |
+- |
| 1288 |
+-!This section has been created automatically by the script Abilint (TD). |
| 1289 |
+-!Do not modify the following lines by hand. |
| 1290 |
+- use interfaces_32_util |
| 1291 |
+- use interfaces_42_geometry |
| 1292 |
+-!End of the abilint section |
| 1293 |
+- |
| 1294 |
+- type(symmetry_type), intent(inout) :: sym |
| 1295 |
+- |
| 1296 |
+- integer, allocatable :: symrec(:,:,:) |
| 1297 |
+- integer :: isym |
| 1298 |
+- |
| 1299 |
+- if (.not. associated(sym%indexingAtoms)) & |
| 1300 |
+- & allocate(sym%indexingAtoms(4, sym%nSym, sym%nAtoms)) |
| 1301 |
+- |
| 1302 |
+- !Get the symmetry matrices in terms of reciprocal basis |
| 1303 |
+- allocate(symrec(3, 3, sym%nSym)) |
| 1304 |
+- do isym = 1, sym%nSym, 1 |
| 1305 |
+- call mati3inv(sym%sym(:,:,isym), symrec(:,:,isym)) |
| 1306 |
+- end do |
| 1307 |
+- |
| 1308 |
+- !Obtain a list of rotated atom labels: |
| 1309 |
+- call symatm(sym%indexingAtoms, sym%nAtoms, sym%nSym, symrec, & |
| 1310 |
+- & sym%transNon, sym%tolsym, sym%typeAt, sym%xRed) |
| 1311 |
+- |
| 1312 |
+- deallocate(symrec) |
| 1313 |
+- end subroutine compute_equivalent_atoms |
| 1314 |
+- |
| 1315 |
+- subroutine symmetry_get_equivalent_atom(id, equiv, iAtom, errno) |
| 1316 |
+- |
| 1317 |
+- |
| 1318 |
+-!This section has been created automatically by the script Abilint (TD). |
| 1319 |
+-!Do not modify the following lines by hand. |
| 1320 |
+-!End of the abilint section |
| 1321 |
+- |
| 1322 |
+- integer, intent(in) :: id |
| 1323 |
+- integer, intent(in) :: iAtom |
| 1324 |
+- integer, intent(out) :: equiv(4, AB6_MAX_SYMMETRIES) |
| 1325 |
+- integer, intent(out) :: errno |
| 1326 |
+- |
| 1327 |
+- type(symmetry_list), pointer :: token |
| 1328 |
+- |
| 1329 |
+- if (AB_DBG) write(0,*) "AB symmetry: call get equivalent." |
| 1330 |
+- |
| 1331 |
+- errno = AB6_NO_ERROR |
| 1332 |
+- call get_item(token, id) |
| 1333 |
+- if (.not. associated(token)) then |
| 1334 |
+- errno = AB6_ERROR_OBJ |
| 1335 |
+- return |
| 1336 |
+- end if |
| 1337 |
+- |
| 1338 |
+- if (iAtom < 1 .or. iAtom > token%data%nAtoms) then |
| 1339 |
+- errno = AB6_ERROR_ARG |
| 1340 |
+- return |
| 1341 |
+- end if |
| 1342 |
+- |
| 1343 |
+- if (.not. associated(token%data%indexingAtoms)) then |
| 1344 |
+- ! We do the computation of the matrix part. |
| 1345 |
+- call compute_equivalent_atoms(token%data) |
| 1346 |
+- end if |
| 1347 |
+- |
| 1348 |
+- equiv(:, 1:token%data%nSym) = token%data%indexingAtoms(:,:,iAtom) |
| 1349 |
+- end subroutine symmetry_get_equivalent_atom |
| 1350 |
+- |
| 1351 |
+-end module m_ab6_symmetry |
| 1352 |
+diff -urN bigdft-abi-1.0.4.old/libABINIT/src/42_geometry/m_ab7_symmetry.F90 bigdft-abi-1.0.4.new/libABINIT/src/42_geometry/m_ab7_symmetry.F90 |
| 1353 |
+--- bigdft-abi-1.0.4.old/libABINIT/src/42_geometry/m_ab7_symmetry.F90 1970-01-01 01:00:00.000000000 +0100 |
| 1354 |
++++ bigdft-abi-1.0.4.new/libABINIT/src/42_geometry/m_ab7_symmetry.F90 2013-06-11 16:51:00.000000000 +0200 |
| 1355 |
+@@ -0,0 +1,1088 @@ |
| 1356 |
++!* * Fortran90 source file * |
| 1357 |
++!* |
| 1358 |
++!* Copyright (c) 2008-2010 ABINIT Group (Damien Caliste) |
| 1359 |
++!* All rights reserved. |
| 1360 |
++!* |
| 1361 |
++!* This file is part of the ABINIT software package. For license information, |
| 1362 |
++!* please see the COPYING file in the top-level directory of the ABINIT source |
| 1363 |
++!* distribution. |
| 1364 |
++!* |
| 1365 |
++!* |
| 1366 |
++ |
| 1367 |
++module m_ab7_symmetry |
| 1368 |
++ |
| 1369 |
++ use defs_basis |
| 1370 |
++ |
| 1371 |
++ implicit none |
| 1372 |
++ |
| 1373 |
++ private |
| 1374 |
++ |
| 1375 |
++ integer, parameter, public :: AB7_MAX_SYMMETRIES = 384 |
| 1376 |
++ |
| 1377 |
++ type, public :: symmetry_type |
| 1378 |
++ ! The input characteristics |
| 1379 |
++ real(dp) :: tolsym |
| 1380 |
++ real(dp) :: rprimd(3,3), gprimd(3,3), rmet(3,3) |
| 1381 |
++ integer :: nAtoms |
| 1382 |
++ integer, pointer :: typeAt(:) |
| 1383 |
++ real(dp), pointer :: xRed(:,:) |
| 1384 |
++ |
| 1385 |
++ logical :: withField |
| 1386 |
++ real(dp) :: field(3) |
| 1387 |
++ |
| 1388 |
++ logical :: withJellium |
| 1389 |
++ |
| 1390 |
++ integer :: withSpin |
| 1391 |
++ real(dp), pointer :: spinAt(:,:) |
| 1392 |
++ |
| 1393 |
++ logical :: withSpinOrbit |
| 1394 |
++ |
| 1395 |
++ integer :: vacuum(3) |
| 1396 |
++ |
| 1397 |
++ ! The output characteristics |
| 1398 |
++ ! The bravais parameters |
| 1399 |
++ integer :: nBravSym |
| 1400 |
++ integer :: bravais(11), bravSym(3, 3, AB7_MAX_SYMMETRIES) |
| 1401 |
++ ! The symmetry matrices |
| 1402 |
++ logical :: auto |
| 1403 |
++ integer :: nSym |
| 1404 |
++ integer, pointer :: sym(:,:,:) |
| 1405 |
++ real(dp), pointer :: transNon(:,:) |
| 1406 |
++ integer, pointer :: symAfm(:) |
| 1407 |
++ ! Some additional information |
| 1408 |
++ integer :: multiplicity |
| 1409 |
++ real(dp) :: genAfm(3) |
| 1410 |
++ integer :: spaceGroup, pointGroupMagn |
| 1411 |
++ integer, pointer :: indexingAtoms(:,:,:) |
| 1412 |
++ end type symmetry_type |
| 1413 |
++ |
| 1414 |
++ ! We store here a list of symmetry objects to be able to |
| 1415 |
++ ! call several symmetry operations on different objects. |
| 1416 |
++ ! The simplest portable way to do it, is to create |
| 1417 |
++ ! a list of Fortran structure and to use the list index |
| 1418 |
++ ! as an identifier that can be given to the other languages. |
| 1419 |
++ type, private :: symmetry_list |
| 1420 |
++ integer :: id |
| 1421 |
++ type(symmetry_list), pointer :: next |
| 1422 |
++ type(symmetry_type) :: data |
| 1423 |
++ end type symmetry_list |
| 1424 |
++ type(symmetry_list), pointer :: my_symmetries |
| 1425 |
++ integer :: n_symmetries = 0 |
| 1426 |
++ |
| 1427 |
++ logical, private, parameter :: AB_DBG = .false. |
| 1428 |
++ |
| 1429 |
++ public :: symmetry_new |
| 1430 |
++ public :: symmetry_free |
| 1431 |
++ public :: symmetry_set_tolerance |
| 1432 |
++ public :: symmetry_set_lattice |
| 1433 |
++ public :: symmetry_set_structure |
| 1434 |
++ public :: symmetry_set_collinear_spin |
| 1435 |
++ public :: symmetry_set_spin |
| 1436 |
++ public :: symmetry_set_spin_orbit |
| 1437 |
++ public :: symmetry_set_field |
| 1438 |
++ public :: symmetry_set_jellium |
| 1439 |
++ public :: symmetry_set_periodicity |
| 1440 |
++ public :: symmetry_set_n_sym |
| 1441 |
++ |
| 1442 |
++ public :: symmetry_get_from_id |
| 1443 |
++ public :: symmetry_get_n_atoms |
| 1444 |
++ public :: symmetry_get_n_sym |
| 1445 |
++ public :: symmetry_get_multiplicity |
| 1446 |
++ public :: symmetry_get_bravais |
| 1447 |
++ public :: symmetry_get_matrices |
| 1448 |
++ public :: symmetry_get_matrices_p |
| 1449 |
++ public :: symmetry_get_group |
| 1450 |
++ public :: symmetry_get_equivalent_atom |
| 1451 |
++ |
| 1452 |
++contains |
| 1453 |
++ |
| 1454 |
++ subroutine new_item(token) |
| 1455 |
++ |
| 1456 |
++ |
| 1457 |
++!This section has been created automatically by the script Abilint (TD). |
| 1458 |
++!Do not modify the following lines by hand. |
| 1459 |
++!End of the abilint section |
| 1460 |
++ |
| 1461 |
++ type(symmetry_list), pointer :: token |
| 1462 |
++ |
| 1463 |
++ ! We allocate a new list token and prepend it. |
| 1464 |
++ if (AB_DBG) write(0,*) "AB symmetry: create a new token." |
| 1465 |
++ |
| 1466 |
++ ! Init case, very first call. |
| 1467 |
++ if (n_symmetries == 0) then |
| 1468 |
++ nullify(my_symmetries) |
| 1469 |
++ end if |
| 1470 |
++ |
| 1471 |
++ ! Normal treatment. |
| 1472 |
++ n_symmetries = n_symmetries + 1 |
| 1473 |
++ |
| 1474 |
++ allocate(token) |
| 1475 |
++ token%id = n_symmetries |
| 1476 |
++ call new_symmetry(token%data) |
| 1477 |
++ token%next => my_symmetries |
| 1478 |
++ |
| 1479 |
++ my_symmetries => token |
| 1480 |
++ if (AB_DBG) write(0,*) "AB symmetry: creation OK with id ", token%id |
| 1481 |
++ end subroutine new_item |
| 1482 |
++ |
| 1483 |
++ subroutine free_item(token) |
| 1484 |
++ |
| 1485 |
++ |
| 1486 |
++!This section has been created automatically by the script Abilint (TD). |
| 1487 |
++!Do not modify the following lines by hand. |
| 1488 |
++!End of the abilint section |
| 1489 |
++ |
| 1490 |
++ type(symmetry_list), pointer :: token |
| 1491 |
++ |
| 1492 |
++ type(symmetry_list), pointer :: tmp |
| 1493 |
++ |
| 1494 |
++ if (.not. associated(token)) then |
| 1495 |
++ return |
| 1496 |
++ end if |
| 1497 |
++ |
| 1498 |
++ call free_symmetry(token%data) |
| 1499 |
++ |
| 1500 |
++ if (AB_DBG) write(0,*) "AB symmetry: free request on token ", token%id |
| 1501 |
++ ! We remove token from the list. |
| 1502 |
++ if (my_symmetries%id == token%id) then |
| 1503 |
++ my_symmetries => token%next |
| 1504 |
++ else |
| 1505 |
++ tmp => my_symmetries |
| 1506 |
++ do |
| 1507 |
++ if (.not.associated(tmp)) then |
| 1508 |
++ return |
| 1509 |
++ end if |
| 1510 |
++ if (associated(tmp%next) .and. tmp%next%id == token%id) then |
| 1511 |
++ exit |
| 1512 |
++ end if |
| 1513 |
++ tmp => tmp%next |
| 1514 |
++ end do |
| 1515 |
++ tmp%next => token%next |
| 1516 |
++ end if |
| 1517 |
++ deallocate(token) |
| 1518 |
++ if (AB_DBG) write(0,*) "AB symmetry: free done" |
| 1519 |
++ end subroutine free_item |
| 1520 |
++ |
| 1521 |
++ subroutine get_item(token, id) |
| 1522 |
++ |
| 1523 |
++ |
| 1524 |
++ type(symmetry_list), pointer :: token |
| 1525 |
++ integer, intent(in) :: id |
| 1526 |
++ |
| 1527 |
++ type(symmetry_list), pointer :: tmp |
| 1528 |
++ |
| 1529 |
++ if (AB_DBG) write(0,*) "AB symmetry: request list element ", id |
| 1530 |
++ nullify(token) |
| 1531 |
++ |
| 1532 |
++ tmp => my_symmetries |
| 1533 |
++ do |
| 1534 |
++ if (.not. associated(tmp)) then |
| 1535 |
++ exit |
| 1536 |
++ end if |
| 1537 |
++ if (tmp%id == id) then |
| 1538 |
++ token => tmp |
| 1539 |
++ return |
| 1540 |
++ end if |
| 1541 |
++ tmp => tmp%next |
| 1542 |
++ end do |
| 1543 |
++ end subroutine get_item |
| 1544 |
++ |
| 1545 |
++ subroutine symmetry_get_from_id(sym, id, errno) |
| 1546 |
++ |
| 1547 |
++ type(symmetry_type), pointer :: sym |
| 1548 |
++ integer, intent(in) :: id |
| 1549 |
++ integer, intent(out) :: errno |
| 1550 |
++ |
| 1551 |
++ type(symmetry_list), pointer :: token |
| 1552 |
++ |
| 1553 |
++ errno = AB7_NO_ERROR |
| 1554 |
++ call get_item(token, id) |
| 1555 |
++ if (associated(token)) then |
| 1556 |
++ sym => token%data |
| 1557 |
++ if (sym%nSym <= 0) then |
| 1558 |
++ ! We do the computation of the matrix part. |
| 1559 |
++ call compute_matrices(sym, errno) |
| 1560 |
++ end if |
| 1561 |
++ else |
| 1562 |
++ errno = AB7_ERROR_OBJ |
| 1563 |
++ nullify(sym) |
| 1564 |
++ end if |
| 1565 |
++ end subroutine symmetry_get_from_id |
| 1566 |
++ |
| 1567 |
++ subroutine new_symmetry(sym) |
| 1568 |
++ |
| 1569 |
++ |
| 1570 |
++ type(symmetry_type), intent(out) :: sym |
| 1571 |
++ |
| 1572 |
++ if (AB_DBG) write(0,*) "AB symmetry: create a new symmetry object." |
| 1573 |
++ nullify(sym%xRed) |
| 1574 |
++ nullify(sym%spinAt) |
| 1575 |
++ nullify(sym%typeAt) |
| 1576 |
++ sym%tolsym = tol8 |
| 1577 |
++ sym%auto = .true. |
| 1578 |
++ sym%nSym = 0 |
| 1579 |
++ nullify(sym%sym) |
| 1580 |
++ nullify(sym%symAfm) |
| 1581 |
++ nullify(sym%transNon) |
| 1582 |
++ sym%nBravSym = -1 |
| 1583 |
++ sym%withField = .false. |
| 1584 |
++ sym%withJellium = .false. |
| 1585 |
++ sym%withSpin = 1 |
| 1586 |
++ sym%withSpinOrbit = .false. |
| 1587 |
++ sym%multiplicity = -1 |
| 1588 |
++ nullify(sym%indexingAtoms) |
| 1589 |
++ sym%vacuum = 0 |
| 1590 |
++ end subroutine new_symmetry |
| 1591 |
++ |
| 1592 |
++ subroutine free_symmetry(sym) |
| 1593 |
++ |
| 1594 |
++ |
| 1595 |
++ type(symmetry_type), intent(inout) :: sym |
| 1596 |
++ |
| 1597 |
++ if (AB_DBG) write(0,*) "AB symmetry: free a symmetry." |
| 1598 |
++ |
| 1599 |
++ if (associated(sym%xRed)) deallocate(sym%xRed) |
| 1600 |
++ if (associated(sym%spinAt)) deallocate(sym%spinAt) |
| 1601 |
++ if (associated(sym%typeAt)) deallocate(sym%typeAt) |
| 1602 |
++ if (associated(sym%indexingAtoms)) deallocate(sym%indexingAtoms) |
| 1603 |
++ if (associated(sym%sym)) deallocate(sym%sym) |
| 1604 |
++ if (associated(sym%symAfm)) deallocate(sym%symAfm) |
| 1605 |
++ if (associated(sym%transNon)) deallocate(sym%transNon) |
| 1606 |
++ end subroutine free_symmetry |
| 1607 |
++ |
| 1608 |
++ |
| 1609 |
++ |
| 1610 |
++ |
| 1611 |
++ |
| 1612 |
++ subroutine symmetry_new(id) |
| 1613 |
++ |
| 1614 |
++ |
| 1615 |
++!This section has been created automatically by the script Abilint (TD). |
| 1616 |
++!Do not modify the following lines by hand. |
| 1617 |
++!End of the abilint section |
| 1618 |
++ |
| 1619 |
++ integer, intent(out) :: id |
| 1620 |
++ |
| 1621 |
++ type(symmetry_list), pointer :: token |
| 1622 |
++ |
| 1623 |
++ if (AB_DBG) write(0,*) "AB symmetry: call new symmetry." |
| 1624 |
++ call new_item(token) |
| 1625 |
++ id = token%id |
| 1626 |
++ end subroutine symmetry_new |
| 1627 |
++ |
| 1628 |
++ subroutine symmetry_free(id) |
| 1629 |
++ |
| 1630 |
++ |
| 1631 |
++!This section has been created automatically by the script Abilint (TD). |
| 1632 |
++!Do not modify the following lines by hand. |
| 1633 |
++!End of the abilint section |
| 1634 |
++ |
| 1635 |
++ integer, intent(in) :: id |
| 1636 |
++ |
| 1637 |
++ type(symmetry_list), pointer :: token |
| 1638 |
++ |
| 1639 |
++ if (AB_DBG) write(0,*) "AB symmetry: call free symmetry." |
| 1640 |
++ |
| 1641 |
++ call get_item(token, id) |
| 1642 |
++ if (associated(token)) call free_item(token) |
| 1643 |
++ end subroutine symmetry_free |
| 1644 |
++ |
| 1645 |
++ subroutine symmetry_set_tolerance(id, tolsym, errno) |
| 1646 |
++ |
| 1647 |
++ |
| 1648 |
++!This section has been created automatically by the script Abilint (TD). |
| 1649 |
++!Do not modify the following lines by hand. |
| 1650 |
++!End of the abilint section |
| 1651 |
++ |
| 1652 |
++ integer, intent(in) :: id |
| 1653 |
++ real(dp), intent(in) :: tolsym |
| 1654 |
++ integer, intent(out) :: errno |
| 1655 |
++ |
| 1656 |
++ type(symmetry_list), pointer :: token |
| 1657 |
++ |
| 1658 |
++ if (AB_DBG) write(0,*) "AB symmetry: call set tolerance." |
| 1659 |
++ |
| 1660 |
++ errno = AB7_NO_ERROR |
| 1661 |
++ call get_item(token, id) |
| 1662 |
++ if (.not. associated(token)) then |
| 1663 |
++ errno = AB7_ERROR_OBJ |
| 1664 |
++ return |
| 1665 |
++ end if |
| 1666 |
++ |
| 1667 |
++ token%data%tolsym = tolsym |
| 1668 |
++ |
| 1669 |
++ ! We unset all the computed symmetries |
| 1670 |
++ token%data%nBravSym = -1 |
| 1671 |
++ if (token%data%auto) then |
| 1672 |
++ token%data%nSym = 0 |
| 1673 |
++ end if |
| 1674 |
++ end subroutine symmetry_set_tolerance |
| 1675 |
++ |
| 1676 |
++ subroutine symmetry_set_lattice(id, rprimd, errno) |
| 1677 |
++ |
| 1678 |
++ |
| 1679 |
++!This section has been created automatically by the script Abilint (TD). |
| 1680 |
++!Do not modify the following lines by hand. |
| 1681 |
++ use interfaces_42_geometry |
| 1682 |
++!End of the abilint section |
| 1683 |
++ |
| 1684 |
++ integer, intent(in) :: id |
| 1685 |
++ real(dp), intent(in) :: rprimd(3,3) |
| 1686 |
++ integer, intent(out) :: errno |
| 1687 |
++ |
| 1688 |
++ type(symmetry_list), pointer :: token |
| 1689 |
++ real(dp) :: ucvol |
| 1690 |
++ real(dp) :: gmet(3,3) |
| 1691 |
++ |
| 1692 |
++ if (AB_DBG) write(0,*) "AB symmetry: call set lattice." |
| 1693 |
++ if (AB_DBG) write(0, "(A,3F12.6,A)") " (", rprimd(:,1), ")" |
| 1694 |
++ if (AB_DBG) write(0, "(A,3F12.6,A)") " (", rprimd(:,2), ")" |
| 1695 |
++ if (AB_DBG) write(0, "(A,3F12.6,A)") " (", rprimd(:,3), ")" |
| 1696 |
++ |
| 1697 |
++ errno = AB7_NO_ERROR |
| 1698 |
++ call get_item(token, id) |
| 1699 |
++ if (.not. associated(token)) then |
| 1700 |
++ errno = AB7_ERROR_OBJ |
| 1701 |
++ return |
| 1702 |
++ end if |
| 1703 |
++ |
| 1704 |
++ token%data%rprimd = rprimd |
| 1705 |
++ call metric(gmet, token%data%gprimd, -1, token%data%rmet, rprimd, ucvol) |
| 1706 |
++ |
| 1707 |
++ ! We unset all the computed symmetries |
| 1708 |
++ token%data%nBravSym = -1 |
| 1709 |
++ if (token%data%auto) then |
| 1710 |
++ token%data%nSym = 0 |
| 1711 |
++ end if |
| 1712 |
++ end subroutine symmetry_set_lattice |
| 1713 |
++ |
| 1714 |
++ subroutine symmetry_set_structure(id, nAtoms, typeAt, xRed, errno) |
| 1715 |
++ |
| 1716 |
++ |
| 1717 |
++!This section has been created automatically by the script Abilint (TD). |
| 1718 |
++!Do not modify the following lines by hand. |
| 1719 |
++!End of the abilint section |
| 1720 |
++ |
| 1721 |
++ integer, intent(in) :: id |
| 1722 |
++ integer, intent(in) :: nAtoms |
| 1723 |
++ integer, intent(in) :: typeAt(nAtoms) |
| 1724 |
++ real(dp), intent(in) :: xRed(3,nAtoms) |
| 1725 |
++ integer, intent(out) :: errno |
| 1726 |
++ |
| 1727 |
++ type(symmetry_list), pointer :: token |
| 1728 |
++ integer :: i |
| 1729 |
++ |
| 1730 |
++ if (AB_DBG) write(0,*) "AB symmetry: call set structure." |
| 1731 |
++ if (AB_DBG) write(0, "(A,I3,A)") " ", nAtoms, " atoms" |
| 1732 |
++ if (AB_DBG) then |
| 1733 |
++ do i = 1, nAtoms, 1 |
| 1734 |
++ write(0, "(A,3F12.6,I3)") " ", xRed(:, i), typeAt(i) |
| 1735 |
++ end do |
| 1736 |
++ end if |
| 1737 |
++ |
| 1738 |
++ errno = AB7_NO_ERROR |
| 1739 |
++ call get_item(token, id) |
| 1740 |
++ if (.not. associated(token)) then |
| 1741 |
++ errno = AB7_ERROR_OBJ |
| 1742 |
++ return |
| 1743 |
++ end if |
| 1744 |
++ |
| 1745 |
++ token%data%nAtoms = nAtoms |
| 1746 |
++ allocate(token%data%typeAt(nAtoms)) |
| 1747 |
++ token%data%typeAt = typeAt |
| 1748 |
++ allocate(token%data%xRed(3, nAtoms)) |
| 1749 |
++ token%data%xRed = xRed |
| 1750 |
++ |
| 1751 |
++ ! We unset only the symmetries |
| 1752 |
++ if (token%data%auto) then |
| 1753 |
++ token%data%nSym = 0 |
| 1754 |
++ end if |
| 1755 |
++ if (associated(token%data%indexingAtoms)) deallocate(token%data%indexingAtoms) |
| 1756 |
++ end subroutine symmetry_set_structure |
| 1757 |
++ |
| 1758 |
++ subroutine symmetry_set_spin(id, nAtoms, spinAt, errno) |
| 1759 |
++ |
| 1760 |
++ |
| 1761 |
++!This section has been created automatically by the script Abilint (TD). |
| 1762 |
++!Do not modify the following lines by hand. |
| 1763 |
++!End of the abilint section |
| 1764 |
++ |
| 1765 |
++ integer, intent(in) :: id |
| 1766 |
++ integer, intent(in) :: nAtoms |
| 1767 |
++ real(dp), intent(in) :: spinAt(3,nAtoms) |
| 1768 |
++ integer, intent(out) :: errno |
| 1769 |
++ |
| 1770 |
++ type(symmetry_list), pointer :: token |
| 1771 |
++ integer :: i |
| 1772 |
++ |
| 1773 |
++ if (AB_DBG) write(0,*) "AB symmetry: call set spin." |
| 1774 |
++ if (AB_DBG) then |
| 1775 |
++ do i = 1, nAtoms, 1 |
| 1776 |
++ write(0, "(A,3F12.6)") " ", spinAt(:, i) |
| 1777 |
++ end do |
| 1778 |
++ end if |
| 1779 |
++ |
| 1780 |
++ errno = AB7_NO_ERROR |
| 1781 |
++ call get_item(token, id) |
| 1782 |
++ if (.not. associated(token)) then |
| 1783 |
++ errno = AB7_ERROR_OBJ |
| 1784 |
++ return |
| 1785 |
++ end if |
| 1786 |
++ if (token%data%nAtoms /= nAtoms) then |
| 1787 |
++ errno = AB7_ERROR_ARG |
| 1788 |
++ return |
| 1789 |
++ end if |
| 1790 |
++ |
| 1791 |
++ token%data%withSpin = 4 |
| 1792 |
++ allocate(token%data%spinAt(3, nAtoms)) |
| 1793 |
++ token%data%spinAt = spinAt |
| 1794 |
++ |
| 1795 |
++ ! We unset only the symmetries |
| 1796 |
++ if (token%data%auto) then |
| 1797 |
++ token%data%nSym = 0 |
| 1798 |
++ end if |
| 1799 |
++ end subroutine symmetry_set_spin |
| 1800 |
++ |
| 1801 |
++ subroutine symmetry_set_collinear_spin(id, nAtoms, spinAt, errno) |
| 1802 |
++ |
| 1803 |
++ |
| 1804 |
++!This section has been created automatically by the script Abilint (TD). |
| 1805 |
++!Do not modify the following lines by hand. |
| 1806 |
++!End of the abilint section |
| 1807 |
++ |
| 1808 |
++ integer, intent(in) :: id |
| 1809 |
++ integer, intent(in) :: nAtoms |
| 1810 |
++ integer, intent(in) :: spinAt(nAtoms) |
| 1811 |
++ integer, intent(out) :: errno |
| 1812 |
++ |
| 1813 |
++ type(symmetry_list), pointer :: token |
| 1814 |
++ integer :: i |
| 1815 |
++ |
| 1816 |
++ if (AB_DBG) write(0,*) "AB symmetry: call set collinear spin." |
| 1817 |
++ if (AB_DBG) then |
| 1818 |
++ do i = 1, nAtoms, 1 |
| 1819 |
++ write(0, "(A,I3)") " ", spinAt(i) |
| 1820 |
++ end do |
| 1821 |
++ end if |
| 1822 |
++ |
| 1823 |
++ errno = AB7_NO_ERROR |
| 1824 |
++ call get_item(token, id) |
| 1825 |
++ if (.not. associated(token)) then |
| 1826 |
++ errno = AB7_ERROR_OBJ |
| 1827 |
++ return |
| 1828 |
++ end if |
| 1829 |
++ if (token%data%nAtoms /= nAtoms) then |
| 1830 |
++ errno = AB7_ERROR_ARG |
| 1831 |
++ return |
| 1832 |
++ end if |
| 1833 |
++ |
| 1834 |
++ token%data%withSpin = 2 |
| 1835 |
++ allocate(token%data%spinAt(1, nAtoms)) |
| 1836 |
++ token%data%spinAt = real(reshape(spinAt, (/ 1, nAtoms /)), dp) |
| 1837 |
++ |
| 1838 |
++ ! We unset only the symmetries |
| 1839 |
++ if (token%data%auto) then |
| 1840 |
++ token%data%nSym = 0 |
| 1841 |
++ end if |
| 1842 |
++ end subroutine symmetry_set_collinear_spin |
| 1843 |
++ |
| 1844 |
++ subroutine symmetry_set_spin_orbit(id, withSpinOrbit, errno) |
| 1845 |
++ |
| 1846 |
++ |
| 1847 |
++!This section has been created automatically by the script Abilint (TD). |
| 1848 |
++!Do not modify the following lines by hand. |
| 1849 |
++!End of the abilint section |
| 1850 |
++ |
| 1851 |
++ integer, intent(in) :: id |
| 1852 |
++ logical, intent(in) :: withSpinOrbit |
| 1853 |
++ integer, intent(out) :: errno |
| 1854 |
++ |
| 1855 |
++ type(symmetry_list), pointer :: token |
| 1856 |
++ |
| 1857 |
++ if (AB_DBG) write(0,*) "AB symmetry: call set spin orbit." |
| 1858 |
++ |
| 1859 |
++ errno = AB7_NO_ERROR |
| 1860 |
++ call get_item(token, id) |
| 1861 |
++ if (.not. associated(token)) then |
| 1862 |
++ errno = AB7_ERROR_OBJ |
| 1863 |
++ return |
| 1864 |
++ end if |
| 1865 |
++ |
| 1866 |
++ token%data%withSpinOrbit = withSpinOrbit |
| 1867 |
++ |
| 1868 |
++ ! We unset only the symmetries |
| 1869 |
++ if (token%data%auto) then |
| 1870 |
++ token%data%nSym = 0 |
| 1871 |
++ end if |
| 1872 |
++ end subroutine symmetry_set_spin_orbit |
| 1873 |
++ |
| 1874 |
++ subroutine symmetry_set_field(id, field, errno) |
| 1875 |
++ |
| 1876 |
++ |
| 1877 |
++!This section has been created automatically by the script Abilint (TD). |
| 1878 |
++!Do not modify the following lines by hand. |
| 1879 |
++!End of the abilint section |
| 1880 |
++ |
| 1881 |
++ integer, intent(in) :: id |
| 1882 |
++ real(dp), intent(in) :: field(3) |
| 1883 |
++ integer, intent(out) :: errno |
| 1884 |
++ |
| 1885 |
++ type(symmetry_list), pointer :: token |
| 1886 |
++ |
| 1887 |
++ if (AB_DBG) write(0,*) "AB symmetry: call set field." |
| 1888 |
++ |
| 1889 |
++ errno = AB7_NO_ERROR |
| 1890 |
++ call get_item(token, id) |
| 1891 |
++ if (.not. associated(token)) then |
| 1892 |
++ errno = AB7_ERROR_OBJ |
| 1893 |
++ return |
| 1894 |
++ end if |
| 1895 |
++ |
| 1896 |
++ token%data%withField = .true. |
| 1897 |
++ token%data%field = field |
| 1898 |
++ |
| 1899 |
++ ! We unset all the computed symmetries |
| 1900 |
++ token%data%nBravSym = -1 |
| 1901 |
++ if (token%data%auto) then |
| 1902 |
++ token%data%nSym = 0 |
| 1903 |
++ end if |
| 1904 |
++ end subroutine symmetry_set_field |
| 1905 |
++ |
| 1906 |
++ subroutine symmetry_set_jellium(id, jellium, errno) |
| 1907 |
++ |
| 1908 |
++ |
| 1909 |
++!This section has been created automatically by the script Abilint (TD). |
| 1910 |
++!Do not modify the following lines by hand. |
| 1911 |
++!End of the abilint section |
| 1912 |
++ |
| 1913 |
++ integer, intent(in) :: id |
| 1914 |
++ logical, intent(in) :: jellium |
| 1915 |
++ integer, intent(out) :: errno |
| 1916 |
++ |
| 1917 |
++ type(symmetry_list), pointer :: token |
| 1918 |
++ |
| 1919 |
++ if (AB_DBG) write(0,*) "AB symmetry: call set jellium." |
| 1920 |
++ |
| 1921 |
++ errno = AB7_NO_ERROR |
| 1922 |
++ call get_item(token, id) |
| 1923 |
++ if (.not. associated(token)) then |
| 1924 |
++ errno = AB7_ERROR_OBJ |
| 1925 |
++ return |
| 1926 |
++ end if |
| 1927 |
++ |
| 1928 |
++ token%data%withJellium = jellium |
| 1929 |
++ |
| 1930 |
++ ! We unset only the symmetries |
| 1931 |
++ if (token%data%auto) then |
| 1932 |
++ token%data%nSym = 0 |
| 1933 |
++ end if |
| 1934 |
++ end subroutine symmetry_set_jellium |
| 1935 |
++ |
| 1936 |
++ subroutine symmetry_set_periodicity(id, periodic, errno) |
| 1937 |
++ |
| 1938 |
++ |
| 1939 |
++!This section has been created automatically by the script Abilint (TD). |
| 1940 |
++!Do not modify the following lines by hand. |
| 1941 |
++!End of the abilint section |
| 1942 |
++ |
| 1943 |
++ integer, intent(in) :: id |
| 1944 |
++ logical, intent(in) :: periodic(3) |
| 1945 |
++ integer, intent(out) :: errno |
| 1946 |
++ |
| 1947 |
++ type(symmetry_list), pointer :: token |
| 1948 |
++ |
| 1949 |
++ if (AB_DBG) write(0,*) "AB symmetry: call set periodicity." |
| 1950 |
++ if (AB_DBG) write(0, "(A,3L1,A)") " (", periodic, ")" |
| 1951 |
++ |
| 1952 |
++ errno = AB7_NO_ERROR |
| 1953 |
++ call get_item(token, id) |
| 1954 |
++ if (.not. associated(token)) then |
| 1955 |
++ errno = AB7_ERROR_OBJ |
| 1956 |
++ return |
| 1957 |
++ end if |
| 1958 |
++ |
| 1959 |
++ token%data%vacuum = 0 |
| 1960 |
++ if (.not. periodic(1)) token%data%vacuum(1) = 1 |
| 1961 |
++ if (.not. periodic(2)) token%data%vacuum(2) = 1 |
| 1962 |
++ if (.not. periodic(3)) token%data%vacuum(3) = 1 |
| 1963 |
++ end subroutine symmetry_set_periodicity |
| 1964 |
++ |
| 1965 |
++ |
| 1966 |
++ |
| 1967 |
++ |
| 1968 |
++ |
| 1969 |
++ subroutine symmetry_get_n_atoms(id, nAtoms, errno) |
| 1970 |
++ !scalars |
| 1971 |
++ |
| 1972 |
++!This section has been created automatically by the script Abilint (TD). |
| 1973 |
++!Do not modify the following lines by hand. |
| 1974 |
++!End of the abilint section |
| 1975 |
++ |
| 1976 |
++ integer, intent(in) :: id |
| 1977 |
++ integer, intent(out) :: errno |
| 1978 |
++ integer, intent(out) :: nAtoms |
| 1979 |
++ |
| 1980 |
++ type(symmetry_list), pointer :: token |
| 1981 |
++ |
| 1982 |
++ if (AB_DBG) write(0,*) "AB symmetry: call get nAtoms." |
| 1983 |
++ |
| 1984 |
++ errno = AB7_NO_ERROR |
| 1985 |
++ call get_item(token, id) |
| 1986 |
++ if (.not. associated(token)) then |
| 1987 |
++ errno = AB7_ERROR_OBJ |
| 1988 |
++ return |
| 1989 |
++ end if |
| 1990 |
++ |
| 1991 |
++ nAtoms = token%data%nAtoms |
| 1992 |
++ end subroutine symmetry_get_n_atoms |
| 1993 |
++ |
| 1994 |
++ subroutine compute_bravais(sym) |
| 1995 |
++ |
| 1996 |
++ |
| 1997 |
++!This section has been created automatically by the script Abilint (TD). |
| 1998 |
++!Do not modify the following lines by hand. |
| 1999 |
++ use interfaces_42_geometry |
| 2000 |
++!End of the abilint section |
| 2001 |
++ |
| 2002 |
++ type(symmetry_type), intent(inout) :: sym |
| 2003 |
++ |
| 2004 |
++ integer :: berryopt |
| 2005 |
++ |
| 2006 |
++ ! We do the computation |
| 2007 |
++ if (sym%withField) then |
| 2008 |
++ berryopt = 4 |
| 2009 |
++ else |
| 2010 |
++ berryopt = 0 |
| 2011 |
++ end if |
| 2012 |
++ if (AB_DBG) write(0,*) "AB symmetry: call ABINIT symlatt." |
| 2013 |
++ call symlatt(sym%bravais, AB7_MAX_SYMMETRIES, & |
| 2014 |
++ & sym%nBravSym, sym%bravSym, sym%rprimd, sym%tolsym) |
| 2015 |
++ if (AB_DBG) write(0,*) "AB symmetry: call ABINIT OK." |
| 2016 |
++ if (AB_DBG) write(0, "(A,I3)") " nSymBrav :", sym%nBravSym |
| 2017 |
++ if (AB_DBG) write(0, "(A,I3)") " holohedry:", sym%bravais(1) |
| 2018 |
++ if (AB_DBG) write(0, "(A,I3)") " center :", sym%bravais(2) |
| 2019 |
++ end subroutine compute_bravais |
| 2020 |
++ |
| 2021 |
++ subroutine symmetry_get_bravais(id, bravais, holohedry, center, & |
| 2022 |
++ & nBravSym, bravSym, errno) |
| 2023 |
++ !scalars |
| 2024 |
++ |
| 2025 |
++!This section has been created automatically by the script Abilint (TD). |
| 2026 |
++!Do not modify the following lines by hand. |
| 2027 |
++!End of the abilint section |
| 2028 |
++ |
| 2029 |
++ integer, intent(in) :: id |
| 2030 |
++ integer, intent(out) :: errno |
| 2031 |
++ integer, intent(out) :: nBravSym, holohedry, center |
| 2032 |
++ !arrays |
| 2033 |
++ integer, intent(out) :: bravais(3,3), bravSym(3, 3, AB7_MAX_SYMMETRIES) |
| 2034 |
++ |
| 2035 |
++ type(symmetry_list), pointer :: token |
| 2036 |
++ |
| 2037 |
++ if (AB_DBG) write(0,*) "AB symmetry: call get bravais." |
| 2038 |
++ |
| 2039 |
++ errno = AB7_NO_ERROR |
| 2040 |
++ call get_item(token, id) |
| 2041 |
++ if (.not. associated(token)) then |
| 2042 |
++ errno = AB7_ERROR_OBJ |
| 2043 |
++ return |
| 2044 |
++ end if |
| 2045 |
++ |
| 2046 |
++ if (token%data%nBravSym < 0) then |
| 2047 |
++ ! We do the computation |
| 2048 |
++ call compute_bravais(token%data) |
| 2049 |
++ end if |
| 2050 |
++ |
| 2051 |
++ holohedry = token%data%bravais(1) |
| 2052 |
++ center = token%data%bravais(2) |
| 2053 |
++ bravais = reshape(token%data%bravais(3:11), (/ 3,3 /)) |
| 2054 |
++ nBravSym = token%data%nBravSym |
| 2055 |
++ bravSym(:, :, 1:nBravSym) = token%data%bravSym(:, :, 1:nBravSym) |
| 2056 |
++ end subroutine symmetry_get_bravais |
| 2057 |
++ |
| 2058 |
++ subroutine compute_matrices(sym, errno) |
| 2059 |
++ |
| 2060 |
++ |
| 2061 |
++!This section has been created automatically by the script Abilint (TD). |
| 2062 |
++!Do not modify the following lines by hand. |
| 2063 |
++ use interfaces_42_geometry |
| 2064 |
++!End of the abilint section |
| 2065 |
++ |
| 2066 |
++ type(symmetry_type), intent(inout) :: sym |
| 2067 |
++ integer, intent(out) :: errno |
| 2068 |
++ |
| 2069 |
++ integer :: berryopt, jellslab, noncol |
| 2070 |
++ integer :: use_inversion |
| 2071 |
++ real(dp), pointer :: spinAt_(:,:) |
| 2072 |
++ integer :: sym_(3, 3, AB7_MAX_SYMMETRIES) |
| 2073 |
++ real(dp) :: transNon_(3, AB7_MAX_SYMMETRIES) |
| 2074 |
++ integer :: symAfm_(AB7_MAX_SYMMETRIES) |
| 2075 |
++ |
| 2076 |
++ errno = AB7_NO_ERROR |
| 2077 |
++ |
| 2078 |
++ if (sym%nBravSym < 0) then |
| 2079 |
++ ! We do the computation of the Bravais part. |
| 2080 |
++ call compute_bravais(sym) |
| 2081 |
++ end if |
| 2082 |
++ |
| 2083 |
++ if (sym%withField) then |
| 2084 |
++ berryopt = 4 |
| 2085 |
++ else |
| 2086 |
++ berryopt = 0 |
| 2087 |
++ end if |
| 2088 |
++ if (sym%withJellium) then |
| 2089 |
++ jellslab = 1 |
| 2090 |
++ else |
| 2091 |
++ jellslab = 0 |
| 2092 |
++ end if |
| 2093 |
++ if (sym%withSpin == 4) then |
| 2094 |
++ noncol = 1 |
| 2095 |
++ spinAt_ => sym%spinAt |
| 2096 |
++ else if (sym%withSpin == 2) then |
| 2097 |
++ noncol = 0 |
| 2098 |
++ spinAt_ => sym%spinAt |
| 2099 |
++ else |
| 2100 |
++ noncol = 0 |
| 2101 |
++ allocate(spinAt_(3, sym%nAtoms)) |
| 2102 |
++ spinAt_ = 0 |
| 2103 |
++ end if |
| 2104 |
++ if (sym%withSpinOrbit) then |
| 2105 |
++ use_inversion = 0 |
| 2106 |
++ else |
| 2107 |
++ use_inversion = 1 |
| 2108 |
++ end if |
| 2109 |
++ |
| 2110 |
++ if (sym%nsym == 0) then |
| 2111 |
++ if (AB_DBG) write(0,*) "AB symmetry: call ABINIT symfind." |
| 2112 |
++ call symfind(berryopt, sym%field, sym%gprimd, jellslab, AB7_MAX_SYMMETRIES, & |
| 2113 |
++ & sym%nAtoms, noncol, sym%nBravSym, sym%nSym, sym%bravSym, spinAt_, & |
| 2114 |
++ & symAfm_, sym_, transNon_, sym%tolsym, sym%typeAt, & |
| 2115 |
++ & use_inversion, sym%xRed) |
| 2116 |
++ if (AB_DBG) write(0,*) "AB symmetry: call ABINIT OK." |
| 2117 |
++ if (AB_DBG) write(0, "(A,I3)") " nSym:", sym%nSym |
| 2118 |
++ if (associated(sym%sym)) deallocate(sym%sym) |
| 2119 |
++ if (associated(sym%symAfm)) deallocate(sym%symAfm) |
| 2120 |
++ if (associated(sym%transNon)) deallocate(sym%transNon) |
| 2121 |
++ allocate(sym%sym(3, 3, sym%nSym)) |
| 2122 |
++ sym%sym(:,:,:) = sym_(:,:, 1:sym%nSym) |
| 2123 |
++ allocate(sym%symAfm(sym%nSym)) |
| 2124 |
++ sym%symAfm(:) = symAfm_(1:sym%nSym) |
| 2125 |
++ allocate(sym%transNon(3, sym%nSym)) |
| 2126 |
++ sym%transNon(:,:) = transNon_(:, 1:sym%nSym) |
| 2127 |
++ else if (sym%nsym < 0) then |
| 2128 |
++ sym%nsym = -sym%nsym |
| 2129 |
++ sym_(:,:, 1:sym%nSym) = sym%sym(:,:,:) |
| 2130 |
++ transNon_(:, 1:sym%nSym) = sym%transNon(:,:) |
| 2131 |
++ symAfm_(1:sym%nSym) = sym%symAfm(:) |
| 2132 |
++ end if |
| 2133 |
++ |
| 2134 |
++ if (sym%withSpin == 1) then |
| 2135 |
++ deallocate(spinAt_) |
| 2136 |
++ end if |
| 2137 |
++ |
| 2138 |
++ if (AB_DBG) write(0,*) "AB symmetry: call ABINIT symanal." |
| 2139 |
++ call symanal(sym%bravais, 0, sym%genAfm, AB7_MAX_SYMMETRIES, sym%nSym, & |
| 2140 |
++ & sym%pointGroupMagn, sym%rprimd, sym%spaceGroup, symAfm_, & |
| 2141 |
++ & sym_, transNon_, sym%tolsym) |
| 2142 |
++ if (AB_DBG) write(0,*) "AB symmetry: call ABINIT OK." |
| 2143 |
++ sym%transNon(:,:) = transNon_(:, 1:sym%nSym) |
| 2144 |
++ |
| 2145 |
++ if (sym%bravais(1) < 0) then |
| 2146 |
++ sym%multiplicity = 2 |
| 2147 |
++ else |
| 2148 |
++ sym%multiplicity = 1 |
| 2149 |
++ end if |
| 2150 |
++ if (AB_DBG) write(0, "(A,I3)") " multi:", sym%multiplicity |
| 2151 |
++ if (AB_DBG) write(0, "(A,I3)") " space:", sym%spaceGroup |
| 2152 |
++ end subroutine compute_matrices |
| 2153 |
++ |
| 2154 |
++ subroutine symmetry_get_n_sym(id, nSym, errno) |
| 2155 |
++ !scalars |
| 2156 |
++ |
| 2157 |
++!This section has been created automatically by the script Abilint (TD). |
| 2158 |
++!Do not modify the following lines by hand. |
| 2159 |
++!End of the abilint section |
| 2160 |
++ |
| 2161 |
++ integer, intent(in) :: id |
| 2162 |
++ integer, intent(out) :: errno |
| 2163 |
++ integer, intent(out) :: nSym |
| 2164 |
++ |
| 2165 |
++ type(symmetry_list), pointer :: token |
| 2166 |
++ |
| 2167 |
++ if (AB_DBG) write(0,*) "AB symmetry: call get nSym." |
| 2168 |
++ |
| 2169 |
++ errno = AB7_NO_ERROR |
| 2170 |
++ call get_item(token, id) |
| 2171 |
++ if (.not. associated(token)) then |
| 2172 |
++ errno = AB7_ERROR_OBJ |
| 2173 |
++ return |
| 2174 |
++ end if |
| 2175 |
++ |
| 2176 |
++ if (token%data%nSym <= 0) then |
| 2177 |
++ ! We do the computation of the matrix part. |
| 2178 |
++ call compute_matrices(token%data, errno) |
| 2179 |
++ end if |
| 2180 |
++ |
| 2181 |
++ nSym = token%data%nSym |
| 2182 |
++ end subroutine symmetry_get_n_sym |
| 2183 |
++ |
| 2184 |
++ subroutine symmetry_set_n_sym(id, nSym, sym, transNon, symAfm, errno) |
| 2185 |
++ !scalars |
| 2186 |
++ |
| 2187 |
++!This section has been created automatically by the script Abilint (TD). |
| 2188 |
++!Do not modify the following lines by hand. |
| 2189 |
++!End of the abilint section |
| 2190 |
++ |
| 2191 |
++ integer, intent(in) :: id |
| 2192 |
++ integer, intent(in) :: nSym |
| 2193 |
++ integer, intent(in) :: sym(3, 3, nSym) |
| 2194 |
++ real(dp), intent(in) :: transNon(3, nSym) |
| 2195 |
++ integer, intent(in) :: symAfm(nSym) |
| 2196 |
++ integer, intent(out) :: errno |
| 2197 |
++ |
| 2198 |
++ type(symmetry_list), pointer :: token |
| 2199 |
++ |
| 2200 |
++ if (AB_DBG) write(0,*) "AB symmetry: call get nSym." |
| 2201 |
++ |
| 2202 |
++ errno = AB7_NO_ERROR |
| 2203 |
++ call get_item(token, id) |
| 2204 |
++ if (.not. associated(token)) then |
| 2205 |
++ errno = AB7_ERROR_OBJ |
| 2206 |
++ return |
| 2207 |
++ end if |
| 2208 |
++ |
| 2209 |
++ if (nSym <= 0) then |
| 2210 |
++ errno = AB7_ERROR_ARG |
| 2211 |
++ return |
| 2212 |
++ else |
| 2213 |
++ allocate(token%data%sym(3, 3, nSym)) |
| 2214 |
++ token%data%sym(:,:,:) = sym(:,:,:) |
| 2215 |
++ allocate(token%data%symAfm(nSym)) |
| 2216 |
++ token%data%symAfm(:) = symAfm(:) |
| 2217 |
++ allocate(token%data%transNon(3, nSym)) |
| 2218 |
++ token%data%transNon(:,:) = transNon(:,:) |
| 2219 |
++ |
| 2220 |
++ token%data%auto = .false. |
| 2221 |
++ token%data%nsym = -nSym |
| 2222 |
++ end if |
| 2223 |
++ |
| 2224 |
++ ! We do the computation of the matrix part. |
| 2225 |
++ call compute_matrices(token%data, errno) |
| 2226 |
++ end subroutine symmetry_set_n_sym |
| 2227 |
++ |
| 2228 |
++ subroutine symmetry_get_matrices(id, nSym, sym, transNon, symAfm, errno) |
| 2229 |
++ |
| 2230 |
++ |
| 2231 |
++!This section has been created automatically by the script Abilint (TD). |
| 2232 |
++!Do not modify the following lines by hand. |
| 2233 |
++!End of the abilint section |
| 2234 |
++ |
| 2235 |
++ integer, intent(in) :: id |
| 2236 |
++ integer, intent(out) :: errno |
| 2237 |
++ integer, intent(out) :: nSym |
| 2238 |
++ integer, intent(out) :: sym(3, 3, AB7_MAX_SYMMETRIES) |
| 2239 |
++ integer, intent(out) :: symAfm(AB7_MAX_SYMMETRIES) |
| 2240 |
++ real(dp), intent(out) :: transNon(3, AB7_MAX_SYMMETRIES) |
| 2241 |
++ |
| 2242 |
++ type(symmetry_list), pointer :: token |
| 2243 |
++ |
| 2244 |
++ if (AB_DBG) write(0,*) "AB symmetry: call get matrices." |
| 2245 |
++ |
| 2246 |
++ errno = AB7_NO_ERROR |
| 2247 |
++ call get_item(token, id) |
| 2248 |
++ if (.not. associated(token)) then |
| 2249 |
++ errno = AB7_ERROR_OBJ |
| 2250 |
++ return |
| 2251 |
++ end if |
| 2252 |
++ |
| 2253 |
++ if (token%data%nSym <= 0) then |
| 2254 |
++ ! We do the computation of the matrix part. |
| 2255 |
++ call compute_matrices(token%data, errno) |
| 2256 |
++ end if |
| 2257 |
++ |
| 2258 |
++ nSym = token%data%nSym |
| 2259 |
++ sym(:, :, 1:nSym) = token%data%sym(:, :,:) |
| 2260 |
++ symAfm(1:nSym) = token%data%symAfm(:) |
| 2261 |
++ transNon(:, 1:nSym) = token%data%transNon(:,:) |
| 2262 |
++ end subroutine symmetry_get_matrices |
| 2263 |
++ |
| 2264 |
++ subroutine symmetry_get_matrices_p(id, nSym, sym, transNon, symAfm, errno) |
| 2265 |
++ |
| 2266 |
++ |
| 2267 |
++!This section has been created automatically by the script Abilint (TD). |
| 2268 |
++!Do not modify the following lines by hand. |
| 2269 |
++!End of the abilint section |
| 2270 |
++ |
| 2271 |
++ integer, intent(in) :: id |
| 2272 |
++ integer, intent(out) :: errno |
| 2273 |
++ integer, intent(out) :: nSym |
| 2274 |
++ integer, pointer :: sym(:,:,:) |
| 2275 |
++ integer, pointer :: symAfm(:) |
| 2276 |
++ real(dp), pointer :: transNon(:,:) |
| 2277 |
++ |
| 2278 |
++ type(symmetry_list), pointer :: token |
| 2279 |
++ |
| 2280 |
++ if (AB_DBG) write(0,*) "AB symmetry: call get matrices as pointers." |
| 2281 |
++ |
| 2282 |
++ errno = AB7_NO_ERROR |
| 2283 |
++ call get_item(token, id) |
| 2284 |
++ if (.not. associated(token)) then |
| 2285 |
++ errno = AB7_ERROR_OBJ |
| 2286 |
++ return |
| 2287 |
++ end if |
| 2288 |
++ |
| 2289 |
++ if (token%data%nSym <= 0) then |
| 2290 |
++ ! We do the computation of the matrix part. |
| 2291 |
++ call compute_matrices(token%data, errno) |
| 2292 |
++ end if |
| 2293 |
++ |
| 2294 |
++ nSym = token%data%nSym |
| 2295 |
++ sym => token%data%sym |
| 2296 |
++ symAfm => token%data%symAfm |
| 2297 |
++ transNon => token%data%transNon |
| 2298 |
++ end subroutine symmetry_get_matrices_p |
| 2299 |
++ |
| 2300 |
++ subroutine symmetry_get_multiplicity(id, multiplicity, errno) |
| 2301 |
++ |
| 2302 |
++ |
| 2303 |
++!This section has been created automatically by the script Abilint (TD). |
| 2304 |
++!Do not modify the following lines by hand. |
| 2305 |
++!End of the abilint section |
| 2306 |
++ |
| 2307 |
++ integer, intent(in) :: id |
| 2308 |
++ integer, intent(out) :: multiplicity, errno |
| 2309 |
++ |
| 2310 |
++ type(symmetry_list), pointer :: token |
| 2311 |
++ |
| 2312 |
++ if (AB_DBG) write(0,*) "AB symmetry: call get multiplicity." |
| 2313 |
++ |
| 2314 |
++ errno = AB7_NO_ERROR |
| 2315 |
++ call get_item(token, id) |
| 2316 |
++ if (.not. associated(token)) then |
| 2317 |
++ errno = AB7_ERROR_OBJ |
| 2318 |
++ return |
| 2319 |
++ end if |
| 2320 |
++ |
| 2321 |
++ if (token%data%multiplicity < 0) then |
| 2322 |
++ ! We do the computation of the matrix part. |
| 2323 |
++ call compute_matrices(token%data, errno) |
| 2324 |
++ end if |
| 2325 |
++ multiplicity = token%data%multiplicity |
| 2326 |
++ end subroutine symmetry_get_multiplicity |
| 2327 |
++ |
| 2328 |
++ subroutine symmetry_get_group(id, spaceGroup, spaceGroupId, & |
| 2329 |
++ & pointGroupMagn, genAfm, errno) |
| 2330 |
++ |
| 2331 |
++ |
| 2332 |
++!This section has been created automatically by the script Abilint (TD). |
| 2333 |
++!Do not modify the following lines by hand. |
| 2334 |
++ use interfaces_42_geometry |
| 2335 |
++!End of the abilint section |
| 2336 |
++ |
| 2337 |
++ integer, intent(in) :: id |
| 2338 |
++ integer, intent(out) :: errno |
| 2339 |
++ real(dp), intent(out) :: genAfm(3) |
| 2340 |
++ character(len=15), intent(out) :: spaceGroup |
| 2341 |
++ integer, intent(out) :: spaceGroupId, pointGroupMagn |
| 2342 |
++ |
| 2343 |
++ type(symmetry_list), pointer :: token |
| 2344 |
++ integer :: sporder |
| 2345 |
++ character(len=1) :: brvLattice |
| 2346 |
++ character(len=15) :: ptintsb,ptschsb,schsb,spgrp |
| 2347 |
++ character(len=35) :: intsbl |
| 2348 |
++ |
| 2349 |
++ if (AB_DBG) write(0,*) "AB symmetry: call get group." |
| 2350 |
++ |
| 2351 |
++ errno = AB7_NO_ERROR |
| 2352 |
++ call get_item(token, id) |
| 2353 |
++ if (.not. associated(token)) then |
| 2354 |
++ errno = AB7_ERROR_OBJ |
| 2355 |
++ return |
| 2356 |
++ end if |
| 2357 |
++ |
| 2358 |
++ if (token%data%multiplicity < 0) then |
| 2359 |
++ ! We do the computation of the matrix part. |
| 2360 |
++ call compute_matrices(token%data, errno) |
| 2361 |
++ end if |
| 2362 |
++ |
| 2363 |
++ if (token%data%multiplicity /= 1) then |
| 2364 |
++ errno = AB7_ERROR_SYM_NOT_PRIMITIVE |
| 2365 |
++ return |
| 2366 |
++ end if |
| 2367 |
++ |
| 2368 |
++ call spgdata(brvLattice,spgrp,intsbl,ptintsb,ptschsb,& |
| 2369 |
++ & schsb,1,token%data%spaceGroup,sporder,1) |
| 2370 |
++ |
| 2371 |
++ write(spaceGroup, "(3A)") brvLattice, " ", trim(spgrp(1:13)) |
| 2372 |
++ pointGroupMagn = token%data%pointGroupMagn |
| 2373 |
++ spaceGroupId = token%data%spaceGroup |
| 2374 |
++ genAfm = token%data%genAfm |
| 2375 |
++ end subroutine symmetry_get_group |
| 2376 |
++ |
| 2377 |
++ subroutine compute_equivalent_atoms(sym) |
| 2378 |
++ |
| 2379 |
++ |
| 2380 |
++!This section has been created automatically by the script Abilint (TD). |
| 2381 |
++!Do not modify the following lines by hand. |
| 2382 |
++ use interfaces_32_util |
| 2383 |
++ use interfaces_42_geometry |
| 2384 |
++!End of the abilint section |
| 2385 |
++ |
| 2386 |
++ type(symmetry_type), intent(inout) :: sym |
| 2387 |
++ |
| 2388 |
++ integer, allocatable :: symrec(:,:,:) |
| 2389 |
++ integer :: isym |
| 2390 |
++ |
| 2391 |
++ if (.not. associated(sym%indexingAtoms)) & |
| 2392 |
++ & allocate(sym%indexingAtoms(4, sym%nSym, sym%nAtoms)) |
| 2393 |
++ |
| 2394 |
++ !Get the symmetry matrices in terms of reciprocal basis |
| 2395 |
++ allocate(symrec(3, 3, sym%nSym)) |
| 2396 |
++ do isym = 1, sym%nSym, 1 |
| 2397 |
++ call mati3inv(sym%sym(:,:,isym), symrec(:,:,isym)) |
| 2398 |
++ end do |
| 2399 |
++ |
| 2400 |
++ !Obtain a list of rotated atom labels: |
| 2401 |
++ call symatm(sym%indexingAtoms, sym%nAtoms, sym%nSym, symrec, & |
| 2402 |
++ & sym%transNon, sym%tolsym, sym%typeAt, sym%xRed) |
| 2403 |
++ |
| 2404 |
++ deallocate(symrec) |
| 2405 |
++ end subroutine compute_equivalent_atoms |
| 2406 |
++ |
| 2407 |
++ subroutine symmetry_get_equivalent_atom(id, equiv, iAtom, errno) |
| 2408 |
++ |
| 2409 |
++ |
| 2410 |
++!This section has been created automatically by the script Abilint (TD). |
| 2411 |
++!Do not modify the following lines by hand. |
| 2412 |
++!End of the abilint section |
| 2413 |
++ |
| 2414 |
++ integer, intent(in) :: id |
| 2415 |
++ integer, intent(in) :: iAtom |
| 2416 |
++ integer, intent(out) :: equiv(4, AB7_MAX_SYMMETRIES) |
| 2417 |
++ integer, intent(out) :: errno |
| 2418 |
++ |
| 2419 |
++ type(symmetry_list), pointer :: token |
| 2420 |
++ |
| 2421 |
++ if (AB_DBG) write(0,*) "AB symmetry: call get equivalent." |
| 2422 |
++ |
| 2423 |
++ errno = AB7_NO_ERROR |
| 2424 |
++ call get_item(token, id) |
| 2425 |
++ if (.not. associated(token)) then |
| 2426 |
++ errno = AB7_ERROR_OBJ |
| 2427 |
++ return |
| 2428 |
++ end if |
| 2429 |
++ |
| 2430 |
++ if (iAtom < 1 .or. iAtom > token%data%nAtoms) then |
| 2431 |
++ errno = AB7_ERROR_ARG |
| 2432 |
++ return |
| 2433 |
++ end if |
| 2434 |
++ |
| 2435 |
++ if (.not. associated(token%data%indexingAtoms)) then |
| 2436 |
++ ! We do the computation of the matrix part. |
| 2437 |
++ call compute_equivalent_atoms(token%data) |
| 2438 |
++ end if |
| 2439 |
++ |
| 2440 |
++ equiv(:, 1:token%data%nSym) = token%data%indexingAtoms(:,:,iAtom) |
| 2441 |
++ end subroutine symmetry_get_equivalent_atom |
| 2442 |
++ |
| 2443 |
++end module m_ab7_symmetry |
| 2444 |
+diff -urN bigdft-abi-1.0.4.old/libABINIT/src/42_geometry/symfind.F90 bigdft-abi-1.0.4.new/libABINIT/src/42_geometry/symfind.F90 |
| 2445 |
+--- bigdft-abi-1.0.4.old/libABINIT/src/42_geometry/symfind.F90 2012-07-09 16:43:33.000000000 +0200 |
| 2446 |
++++ bigdft-abi-1.0.4.new/libABINIT/src/42_geometry/symfind.F90 2013-06-11 16:51:00.000000000 +0200 |
| 2447 |
+@@ -49,7 +49,7 @@ |
| 2448 |
+ !! be 0 0 0 each for a symmorphic space group) |
| 2449 |
+ !! |
| 2450 |
+ !! PARENTS |
| 2451 |
+-!! ingeo,ab6_symmetry_f90 |
| 2452 |
++!! ingeo,ab7_symmetry_f90 |
| 2453 |
+ !! |
| 2454 |
+ !! CHILDREN |
| 2455 |
+ !! leave_new,wrtout |
| 2456 |
+diff -urN bigdft-abi-1.0.4.old/libABINIT/src/56_mixing/findminscf.F90 bigdft-abi-1.0.4.new/libABINIT/src/56_mixing/findminscf.F90 |
| 2457 |
+--- bigdft-abi-1.0.4.old/libABINIT/src/56_mixing/findminscf.F90 2012-07-09 16:43:33.000000000 +0200 |
| 2458 |
++++ bigdft-abi-1.0.4.new/libABINIT/src/56_mixing/findminscf.F90 2013-06-11 16:51:00.000000000 +0200 |
| 2459 |
+@@ -92,7 +92,7 @@ |
| 2460 |
+ !write(6,*)' choice,lambda_1,lambda_2=',choice,lambda_1,lambda_2 |
| 2461 |
+ !ENDDEBUG |
| 2462 |
+ |
| 2463 |
+- errid = AB6_NO_ERROR |
| 2464 |
++ errid = AB7_NO_ERROR |
| 2465 |
+ d_lambda=lambda_1-lambda_2 |
| 2466 |
+ |
| 2467 |
+ if(choice==1) then |
| 2468 |
+@@ -111,7 +111,7 @@ |
| 2469 |
+ & +0.5_dp*d2edv2_1*(lambda_2-lambda_1)**2 |
| 2470 |
+ |
| 2471 |
+ if(d2edv2_mid<0.0_dp)then |
| 2472 |
+- errid = AB6_ERROR_MIXING_INTERNAL |
| 2473 |
++ errid = AB7_ERROR_MIXING_INTERNAL |
| 2474 |
+ write(errmess, '(a,a,a,a,es18.10,a)' ) ch10,& |
| 2475 |
+ & ' findminscf : WARNING -',ch10,& |
| 2476 |
+ & ' (scfcge) The second derivative is negative, equal to',d2edv2_mid ,'.' |
| 2477 |
+@@ -128,7 +128,7 @@ |
| 2478 |
+ d2edv2_2=d2edv2_1 |
| 2479 |
+ d2edv2_predict=d2edv2_1 |
| 2480 |
+ if(d2edv2_predict<0.0_dp)then |
| 2481 |
+- errid = AB6_ERROR_MIXING_INTERNAL |
| 2482 |
++ errid = AB7_ERROR_MIXING_INTERNAL |
| 2483 |
+ write(errmess, '(a,a,a,a,es18.10,a,a,a)' ) ch10,& |
| 2484 |
+ & ' findmin : WARNING -',ch10,& |
| 2485 |
+ & ' (scfcge) The second derivative is negative, equal to',d2edv2_predict,'.',& |
| 2486 |
+diff -urN bigdft-abi-1.0.4.old/libABINIT/src/56_mixing/m_ab6_mixing.F90 bigdft-abi-1.0.4.new/libABINIT/src/56_mixing/m_ab6_mixing.F90 |
| 2487 |
+--- bigdft-abi-1.0.4.old/libABINIT/src/56_mixing/m_ab6_mixing.F90 2012-07-09 16:43:33.000000000 +0200 |
| 2488 |
++++ bigdft-abi-1.0.4.new/libABINIT/src/56_mixing/m_ab6_mixing.F90 1970-01-01 01:00:00.000000000 +0100 |
| 2489 |
+@@ -1,688 +0,0 @@ |
| 2490 |
+-#if defined HAVE_CONFIG_H |
| 2491 |
+-#include "config.h" |
| 2492 |
+-#endif |
| 2493 |
+- |
| 2494 |
+- module m_ab6_mixing |
| 2495 |
+- |
| 2496 |
+- use m_profiling |
| 2497 |
+- use defs_basis |
| 2498 |
+- |
| 2499 |
+- implicit none |
| 2500 |
+- |
| 2501 |
+- private |
| 2502 |
+- |
| 2503 |
+- integer, parameter, public :: AB6_MIXING_NONE = 0 |
| 2504 |
+- integer, parameter, public :: AB6_MIXING_EIG = 1 |
| 2505 |
+- integer, parameter, public :: AB6_MIXING_SIMPLE = 2 |
| 2506 |
+- integer, parameter, public :: AB6_MIXING_ANDERSON = 3 |
| 2507 |
+- integer, parameter, public :: AB6_MIXING_ANDERSON_2 = 4 |
| 2508 |
+- integer, parameter, public :: AB6_MIXING_CG_ENERGY = 5 |
| 2509 |
+- integer, parameter, public :: AB6_MIXING_CG_ENERGY_2 = 6 |
| 2510 |
+- integer, parameter, public :: AB6_MIXING_PULAY = 7 |
| 2511 |
+- |
| 2512 |
+- integer, parameter, public :: AB6_MIXING_POTENTIAL = 0 |
| 2513 |
+- integer, parameter, public :: AB6_MIXING_DENSITY = 1 |
| 2514 |
+- |
| 2515 |
+- integer, parameter, public :: AB6_MIXING_REAL_SPACE = 1 |
| 2516 |
+- integer, parameter, public :: AB6_MIXING_FOURRIER_SPACE = 2 |
| 2517 |
+- |
| 2518 |
+- type, public :: ab6_mixing_object |
| 2519 |
+- integer :: iscf |
| 2520 |
+- integer :: nfft, nspden, kind, space |
| 2521 |
+- |
| 2522 |
+- logical :: useprec |
| 2523 |
+- integer :: mffmem |
| 2524 |
+- character(len = fnlen) :: diskCache |
| 2525 |
+- integer :: n_index, n_fftgr, n_pulayit, n_pawmix |
| 2526 |
+- integer, dimension(:), pointer :: i_rhor, i_vtrial, i_vresid, i_vrespc |
| 2527 |
+- real(dp), dimension(:,:,:), pointer :: f_fftgr, f_atm |
| 2528 |
+- real(dp), dimension(:,:), pointer :: f_paw |
| 2529 |
+- |
| 2530 |
+- ! Private |
| 2531 |
+- integer :: n_atom |
| 2532 |
+- real(dp), pointer :: xred(:,:), dtn_pc(:,:) |
| 2533 |
+- end type ab6_mixing_object |
| 2534 |
+- |
| 2535 |
+- public :: ab6_mixing_new |
| 2536 |
+- public :: ab6_mixing_deallocate |
| 2537 |
+- |
| 2538 |
+- public :: ab6_mixing_use_disk_cache |
| 2539 |
+- public :: ab6_mixing_use_moving_atoms |
| 2540 |
+- public :: ab6_mixing_copy_current_step |
| 2541 |
+- |
| 2542 |
+- public :: ab6_mixing_eval_allocate |
| 2543 |
+- public :: ab6_mixing_eval |
| 2544 |
+- public :: ab6_mixing_eval_deallocate |
| 2545 |
+- |
| 2546 |
+- contains |
| 2547 |
+- |
| 2548 |
+- subroutine init_(mix) |
| 2549 |
+- implicit none |
| 2550 |
+- |
| 2551 |
+- type(ab6_mixing_object), intent(out) :: mix |
| 2552 |
+- |
| 2553 |
+- ! Default values. |
| 2554 |
+- mix%iscf = AB6_MIXING_NONE |
| 2555 |
+- mix%mffmem = 1 |
| 2556 |
+- mix%n_index = 0 |
| 2557 |
+- mix%n_fftgr = 0 |
| 2558 |
+- mix%n_pulayit = 7 |
| 2559 |
+- mix%n_pawmix = 0 |
| 2560 |
+- mix%n_atom = 0 |
| 2561 |
+- mix%useprec = .true. |
| 2562 |
+- |
| 2563 |
+- call nullify_(mix) |
| 2564 |
+- end subroutine init_ |
| 2565 |
+- |
| 2566 |
+- subroutine nullify_(mix) |
| 2567 |
+- |
| 2568 |
+- |
| 2569 |
+- implicit none |
| 2570 |
+- |
| 2571 |
+- type(ab6_mixing_object), intent(inout) :: mix |
| 2572 |
+- |
| 2573 |
+- ! Nullify internal pointers. |
| 2574 |
+- nullify(mix%i_rhor) |
| 2575 |
+- nullify(mix%i_vtrial) |
| 2576 |
+- nullify(mix%i_vresid) |
| 2577 |
+- nullify(mix%i_vrespc) |
| 2578 |
+- nullify(mix%f_fftgr) |
| 2579 |
+- nullify(mix%f_atm) |
| 2580 |
+- nullify(mix%f_paw) |
| 2581 |
+- nullify(mix%dtn_pc) |
| 2582 |
+- nullify(mix%xred) |
| 2583 |
+- end subroutine nullify_ |
| 2584 |
+- |
| 2585 |
+- subroutine ab6_mixing_new(mix, iscf, kind, space, nfft, nspden, & |
| 2586 |
+- & npawmix, errid, errmess, npulayit, useprec) |
| 2587 |
+- implicit none |
| 2588 |
+- |
| 2589 |
+- type(ab6_mixing_object), intent(out) :: mix |
| 2590 |
+- integer, intent(in) :: iscf, kind, space, nfft, nspden, npawmix |
| 2591 |
+- integer, intent(out) :: errid |
| 2592 |
+- character(len = 500), intent(out) :: errmess |
| 2593 |
+- integer, intent(in), optional :: npulayit |
| 2594 |
+- logical, intent(in), optional :: useprec |
| 2595 |
+- |
| 2596 |
+- integer :: ii, i_stat |
| 2597 |
+- character(len = *), parameter :: subname = "ab6_mixing_new" |
| 2598 |
+- |
| 2599 |
+- ! Set default values. |
| 2600 |
+- call init_(mix) |
| 2601 |
+- |
| 2602 |
+- ! Argument checkings. |
| 2603 |
+- if (kind /= AB6_MIXING_POTENTIAL .and. kind /= AB6_MIXING_DENSITY) then |
| 2604 |
+- errid = AB6_ERROR_MIXING_ARG |
| 2605 |
+- write(errmess, '(a,a,a,a)' )ch10,& |
| 2606 |
+- & ' ab6_mixing_set_arrays: ERROR -',ch10,& |
| 2607 |
+- & ' Mixing must be done on density or potential only.' |
| 2608 |
+- return |
| 2609 |
+- end if |
| 2610 |
+- if (space /= AB6_MIXING_REAL_SPACE .and. & |
| 2611 |
+- & space /= AB6_MIXING_FOURRIER_SPACE) then |
| 2612 |
+- errid = AB6_ERROR_MIXING_ARG |
| 2613 |
+- write(errmess, '(a,a,a,a)' )ch10,& |
| 2614 |
+- & ' ab6_mixing_set_arrays: ERROR -',ch10,& |
| 2615 |
+- & ' Mixing must be done in real or Fourrier space only.' |
| 2616 |
+- return |
| 2617 |
+- end if |
| 2618 |
+- if (iscf /= AB6_MIXING_EIG .and. iscf /= AB6_MIXING_SIMPLE .and. & |
| 2619 |
+- & iscf /= AB6_MIXING_ANDERSON .and. & |
| 2620 |
+- & iscf /= AB6_MIXING_ANDERSON_2 .and. & |
| 2621 |
+- & iscf /= AB6_MIXING_CG_ENERGY .and. & |
| 2622 |
+- & iscf /= AB6_MIXING_PULAY .and. & |
| 2623 |
+- & iscf /= AB6_MIXING_CG_ENERGY_2) then |
| 2624 |
+- errid = AB6_ERROR_MIXING_ARG |
| 2625 |
+- write(errmess, "(A,I0,A)") "Unknown mixing scheme (", iscf, ")." |
| 2626 |
+- return |
| 2627 |
+- end if |
| 2628 |
+- errid = AB6_NO_ERROR |
| 2629 |
+- |
| 2630 |
+- ! Mandatory arguments. |
| 2631 |
+- mix%iscf = iscf |
| 2632 |
+- mix%kind = kind |
| 2633 |
+- mix%space = space |
| 2634 |
+- mix%nfft = nfft |
| 2635 |
+- mix%nspden = nspden |
| 2636 |
+- mix%n_pawmix = npawmix |
| 2637 |
+- |
| 2638 |
+- ! Optional arguments. |
| 2639 |
+- if (present(useprec)) mix%useprec = useprec |
| 2640 |
+- |
| 2641 |
+- ! Set-up internal dimensions. |
| 2642 |
+- !These arrays are needed only in the self-consistent case |
| 2643 |
+- if (iscf == AB6_MIXING_EIG) then |
| 2644 |
+- ! For iscf==1, five additional vectors are needed |
| 2645 |
+- ! The index 1 is attributed to the old trial potential, |
| 2646 |
+- ! The new residual potential, and the new |
| 2647 |
+- ! preconditioned residual potential receive now a temporary index |
| 2648 |
+- ! The indices number 4 and 5 are attributed to work vectors. |
| 2649 |
+- mix%n_fftgr=5 ; mix%n_index=1 |
| 2650 |
+- else if(iscf == AB6_MIXING_SIMPLE) then |
| 2651 |
+- ! For iscf==2, three additional vectors are needed. |
| 2652 |
+- ! The index number 1 is attributed to the old trial vector |
| 2653 |
+- ! The new residual potential, and the new preconditioned |
| 2654 |
+- ! residual potential, receive now a temporary index. |
| 2655 |
+- mix%n_fftgr=3 ; mix%n_index=1 |
| 2656 |
+- if (.not. mix%useprec) mix%n_fftgr = 2 |
| 2657 |
+- else if(iscf == AB6_MIXING_ANDERSON) then |
| 2658 |
+- ! For iscf==3 , four additional vectors are needed. |
| 2659 |
+- ! The index number 1 is attributed to the old trial vector |
| 2660 |
+- ! The new residual potential, and the new and old preconditioned |
| 2661 |
+- ! residual potential, receive now a temporary index. |
| 2662 |
+- mix%n_fftgr=4 ; mix%n_index=2 |
| 2663 |
+- if (.not. mix%useprec) mix%n_fftgr = 3 |
| 2664 |
+- else if (iscf == AB6_MIXING_ANDERSON_2) then |
| 2665 |
+- ! For iscf==4 , six additional vectors are needed. |
| 2666 |
+- ! The indices number 1 and 2 are attributed to two old trial vectors |
| 2667 |
+- ! The new residual potential, and the new and two old preconditioned |
| 2668 |
+- ! residual potentials, receive now a temporary index. |
| 2669 |
+- mix%n_fftgr=6 ; mix%n_index=3 |
| 2670 |
+- if (.not. mix%useprec) mix%n_fftgr = 5 |
| 2671 |
+- else if(iscf == AB6_MIXING_CG_ENERGY .or. iscf == AB6_MIXING_CG_ENERGY_2) then |
| 2672 |
+- ! For iscf==5 or 6, ten additional vectors are needed |
| 2673 |
+- ! The index number 1 is attributed to the old trial vector |
| 2674 |
+- ! The index number 6 is attributed to the search vector |
| 2675 |
+- ! Other indices are attributed now. Altogether ten vectors |
| 2676 |
+- mix%n_fftgr=10 ; mix%n_index=3 |
| 2677 |
+- else if(iscf == AB6_MIXING_PULAY) then |
| 2678 |
+- ! For iscf==7, lot of additional vectors are needed |
| 2679 |
+- ! The index number 1 is attributed to the old trial vector |
| 2680 |
+- ! The index number 2 is attributed to the old residual |
| 2681 |
+- ! The indices number 2 and 3 are attributed to two old precond. residuals |
| 2682 |
+- ! Other indices are attributed now. |
| 2683 |
+- if (present(npulayit)) mix%n_pulayit = npulayit |
| 2684 |
+- mix%n_fftgr=2+2*mix%n_pulayit ; mix%n_index=1+mix%n_pulayit |
| 2685 |
+- if (.not. mix%useprec) mix%n_fftgr = 1+2*mix%n_pulayit |
| 2686 |
+- end if ! iscf cases |
| 2687 |
+- |
| 2688 |
+- ! Allocate new arrays. |
| 2689 |
+- allocate(mix%i_rhor(mix%n_index), stat = i_stat) |
| 2690 |
+- call memocc(i_stat, mix%i_rhor, 'mix%i_rhor', subname) |
| 2691 |
+- allocate(mix%i_vtrial(mix%n_index), stat = i_stat) |
| 2692 |
+- call memocc(i_stat, mix%i_vtrial, 'mix%i_vtrial', subname) |
| 2693 |
+- allocate(mix%i_vresid(mix%n_index), stat = i_stat) |
| 2694 |
+- call memocc(i_stat, mix%i_vresid, 'mix%i_vresid', subname) |
| 2695 |
+- allocate(mix%i_vrespc(mix%n_index), stat = i_stat) |
| 2696 |
+- call memocc(i_stat, mix%i_vrespc, 'mix%i_vrespc', subname) |
| 2697 |
+- |
| 2698 |
+- ! Setup initial values. |
| 2699 |
+- if (iscf == AB6_MIXING_EIG) then |
| 2700 |
+- mix%i_vtrial(1)=1 ; mix%i_vresid(1)=2 ; mix%i_vrespc(1)=3 |
| 2701 |
+- else if(iscf == AB6_MIXING_SIMPLE) then |
| 2702 |
+- mix%i_vtrial(1)=1 ; mix%i_vresid(1)=2 ; mix%i_vrespc(1)=3 |
| 2703 |
+- if (.not. mix%useprec) mix%i_vrespc(1)=2 |
| 2704 |
+- else if(iscf == AB6_MIXING_ANDERSON) then |
| 2705 |
+- mix%i_vtrial(1)=1 ; mix%i_vresid(1)=2 |
| 2706 |
+- if (mix%useprec) then |
| 2707 |
+- mix%i_vrespc(1)=3 ; mix%i_vrespc(2)=4 |
| 2708 |
+- else |
| 2709 |
+- mix%i_vrespc(1)=2 ; mix%i_vrespc(2)=3 |
| 2710 |
+- end if |
| 2711 |
+- else if (iscf == AB6_MIXING_ANDERSON_2) then |
| 2712 |
+- mix%i_vtrial(1)=1 ; mix%i_vtrial(2)=2 |
| 2713 |
+- mix%i_vresid(1)=3 |
| 2714 |
+- if (mix%useprec) then |
| 2715 |
+- mix%i_vrespc(1)=4 ; mix%i_vrespc(2)=5 ; mix%i_vrespc(3)=6 |
| 2716 |
+- else |
| 2717 |
+- mix%i_vrespc(1)=3 ; mix%i_vrespc(2)=4 ; mix%i_vrespc(3)=5 |
| 2718 |
+- end if |
| 2719 |
+- else if(iscf == AB6_MIXING_CG_ENERGY .or. & |
| 2720 |
+- & iscf == AB6_MIXING_CG_ENERGY_2) then |
| 2721 |
+- mix%n_fftgr=10 ; mix%n_index=3 |
| 2722 |
+- mix%i_vtrial(1)=1 |
| 2723 |
+- mix%i_vresid(1)=2 ; mix%i_vresid(2)=4 ; mix%i_vresid(3)=7 |
| 2724 |
+- mix%i_vrespc(1)=3 ; mix%i_vrespc(2)=5 ; mix%i_vrespc(3)=8 |
| 2725 |
+- mix%i_rhor(2)=9 ; mix%i_rhor(3)=10 |
| 2726 |
+- else if(iscf == AB6_MIXING_PULAY) then |
| 2727 |
+- do ii=1,mix%n_pulayit |
| 2728 |
+- mix%i_vtrial(ii)=2*ii-1 ; mix%i_vrespc(ii)=2*ii |
| 2729 |
+- end do |
| 2730 |
+- mix%i_vrespc(mix%n_pulayit+1)=2*mix%n_pulayit+1 |
| 2731 |
+- mix%i_vresid(1)=2*mix%n_pulayit+2 |
| 2732 |
+- if (.not. mix%useprec) mix%i_vresid(1)=2 |
| 2733 |
+- end if ! iscf cases |
| 2734 |
+- end subroutine ab6_mixing_new |
| 2735 |
+- |
| 2736 |
+- subroutine ab6_mixing_use_disk_cache(mix, fnametmp_fft) |
| 2737 |
+- |
| 2738 |
+- |
| 2739 |
+- implicit none |
| 2740 |
+- |
| 2741 |
+- |
| 2742 |
+- type(ab6_mixing_object), intent(inout) :: mix |
| 2743 |
+- character(len = *), intent(in) :: fnametmp_fft |
| 2744 |
+- |
| 2745 |
+- if (len(trim(fnametmp_fft)) > 0) then |
| 2746 |
+- mix%mffmem = 0 |
| 2747 |
+- write(mix%diskCache, "(A)") fnametmp_fft |
| 2748 |
+- else |
| 2749 |
+- mix%mffmem = 1 |
| 2750 |
+- end if |
| 2751 |
+- end subroutine ab6_mixing_use_disk_cache |
| 2752 |
+- |
| 2753 |
+- subroutine ab6_mixing_use_moving_atoms(mix, natom, xred, dtn_pc) |
| 2754 |
+- |
| 2755 |
+- |
| 2756 |
+- type(ab6_mixing_object), intent(inout) :: mix |
| 2757 |
+- integer, intent(in) :: natom |
| 2758 |
+- real(dp), intent(in), target :: dtn_pc(3, natom) |
| 2759 |
+- real(dp), intent(in), target :: xred(3, natom) |
| 2760 |
+- |
| 2761 |
+- mix%n_atom = natom |
| 2762 |
+- mix%dtn_pc => dtn_pc |
| 2763 |
+- mix%xred => xred |
| 2764 |
+- end subroutine ab6_mixing_use_moving_atoms |
| 2765 |
+- |
| 2766 |
+- subroutine ab6_mixing_copy_current_step(mix, arr_resid, errid, errmess, & |
| 2767 |
+- & arr_respc, arr_paw_resid, arr_paw_respc, arr_atm) |
| 2768 |
+- |
| 2769 |
+- |
| 2770 |
+- type(ab6_mixing_object), intent(inout) :: mix |
| 2771 |
+- real(dp), intent(in) :: arr_resid(mix%space * mix%nfft, mix%nspden) |
| 2772 |
+- integer, intent(out) :: errid |
| 2773 |
+- character(len = 500), intent(out) :: errmess |
| 2774 |
+- real(dp), intent(in), optional :: arr_respc(mix%space * mix%nfft, mix%nspden) |
| 2775 |
+- real(dp), intent(in), optional :: arr_paw_resid(mix%n_pawmix), & |
| 2776 |
+- & arr_paw_respc(mix%n_pawmix) |
| 2777 |
+- real(dp), intent(in), optional :: arr_atm(3, mix%n_atom) |
| 2778 |
+- |
| 2779 |
+- if (.not. associated(mix%f_fftgr)) then |
| 2780 |
+- errid = AB6_ERROR_MIXING_ARG |
| 2781 |
+- write(errmess, '(a,a,a,a)' )ch10,& |
| 2782 |
+- & ' ab6_mixing_set_arr_current_step: ERROR -',ch10,& |
| 2783 |
+- & ' Working arrays not yet allocated.' |
| 2784 |
+- return |
| 2785 |
+- end if |
| 2786 |
+- errid = AB6_NO_ERROR |
| 2787 |
+- |
| 2788 |
+- mix%f_fftgr(:,:,mix%i_vresid(1)) = arr_resid(:,:) |
| 2789 |
+- if (present(arr_respc)) mix%f_fftgr(:,:,mix%i_vrespc(1)) = arr_respc(:,:) |
| 2790 |
+- if (present(arr_paw_resid)) mix%f_paw(:, mix%i_vresid(1)) = arr_paw_resid(:) |
| 2791 |
+- if (present(arr_paw_respc)) mix%f_paw(:, mix%i_vrespc(1)) = arr_paw_respc(:) |
| 2792 |
+- if (present(arr_atm)) mix%f_atm(:,:, mix%i_vresid(1)) = arr_atm(:,:) |
| 2793 |
+- end subroutine ab6_mixing_copy_current_step |
| 2794 |
+- |
| 2795 |
+- subroutine ab6_mixing_eval_allocate(mix, istep) |
| 2796 |
+- |
| 2797 |
+- |
| 2798 |
+-!This section has been created automatically by the script Abilint (TD). |
| 2799 |
+-!Do not modify the following lines by hand. |
| 2800 |
+- use interfaces_18_timing |
| 2801 |
+-!End of the abilint section |
| 2802 |
+- |
| 2803 |
+- implicit none |
| 2804 |
+- |
| 2805 |
+- type(ab6_mixing_object), intent(inout) :: mix |
| 2806 |
+- integer, intent(in), optional :: istep |
| 2807 |
+- |
| 2808 |
+- integer :: istep_, i_stat, usepaw |
| 2809 |
+- real(dp) :: tsec(2) |
| 2810 |
+- character(len = *), parameter :: subname = "ab6_mixing_eval_allocate" |
| 2811 |
+- |
| 2812 |
+- istep_ = 1 |
| 2813 |
+- if (present(istep)) istep_ = istep |
| 2814 |
+- |
| 2815 |
+- ! Allocate work array. |
| 2816 |
+- if (.not. associated(mix%f_fftgr)) then |
| 2817 |
+- allocate(mix%f_fftgr(mix%space * mix%nfft,mix%nspden,mix%n_fftgr), stat = i_stat) |
| 2818 |
+- call memocc(i_stat, mix%f_fftgr, 'mix%f_fftgr', subname) |
| 2819 |
+- mix%f_fftgr(:,:,:)=zero |
| 2820 |
+- if (mix%mffmem == 0 .and. istep_ > 1) then |
| 2821 |
+- call timab(83,1,tsec) |
| 2822 |
+- open(unit=tmp_unit,file=mix%diskCache,form='unformatted',status='old') |
| 2823 |
+- rewind(tmp_unit) |
| 2824 |
+- read(tmp_unit) mix%f_fftgr |
| 2825 |
+- if (mix%n_pawmix == 0) close(unit=tmp_unit) |
| 2826 |
+- call timab(83,2,tsec) |
| 2827 |
+- end if |
| 2828 |
+- end if |
| 2829 |
+- ! Allocate PAW work array. |
| 2830 |
+- if (.not. associated(mix%f_paw)) then |
| 2831 |
+- usepaw = 0 |
| 2832 |
+- if (mix%n_pawmix > 0) usepaw = 1 |
| 2833 |
+- allocate(mix%f_paw(max(1,mix%n_pawmix),max(1,mix%n_fftgr * usepaw)), & |
| 2834 |
+- & stat = i_stat) |
| 2835 |
+- call memocc(i_stat, mix%f_paw, 'mix%f_paw', subname) |
| 2836 |
+- if (mix%n_pawmix > 0) then |
| 2837 |
+- mix%f_paw(:,:)=zero |
| 2838 |
+- if (mix%mffmem == 0 .and. istep_ > 1) then |
| 2839 |
+- read(tmp_unit) mix%f_paw |
| 2840 |
+- close(unit=tmp_unit) |
| 2841 |
+- call timab(83,2,tsec) |
| 2842 |
+- end if |
| 2843 |
+- end if |
| 2844 |
+- end if |
| 2845 |
+- ! Allocate atom work array. |
| 2846 |
+- if (.not. associated(mix%f_atm)) then |
| 2847 |
+- allocate(mix%f_atm(3,mix%n_atom,mix%n_fftgr), stat = i_stat) |
| 2848 |
+- call memocc(i_stat, mix%f_atm, 'mix%f_atm', subname) |
| 2849 |
+- end if |
| 2850 |
+- end subroutine ab6_mixing_eval_allocate |
| 2851 |
+- |
| 2852 |
+- subroutine ab6_mixing_eval_deallocate(mix) |
| 2853 |
+- |
| 2854 |
+- |
| 2855 |
+-!This section has been created automatically by the script Abilint (TD). |
| 2856 |
+-!Do not modify the following lines by hand. |
| 2857 |
+- use interfaces_18_timing |
| 2858 |
+-!End of the abilint section |
| 2859 |
+- |
| 2860 |
+- implicit none |
| 2861 |
+- |
| 2862 |
+- type(ab6_mixing_object), intent(inout) :: mix |
| 2863 |
+- |
| 2864 |
+- integer :: i_all, i_stat |
| 2865 |
+- real(dp) :: tsec(2) |
| 2866 |
+- character(len = *), parameter :: subname = "ab6_mixing_eval_deallocate" |
| 2867 |
+- |
| 2868 |
+- ! Save on disk and deallocate work array in case on disk cache only. |
| 2869 |
+- if (mix%mffmem == 0) then |
| 2870 |
+- call timab(83,1,tsec) |
| 2871 |
+- open(unit=tmp_unit,file=mix%diskCache,form='unformatted',status='unknown') |
| 2872 |
+- rewind(tmp_unit) |
| 2873 |
+- ! VALGRIND complains not all of f_fftgr_disk is initialized |
| 2874 |
+- write(tmp_unit) mix%f_fftgr |
| 2875 |
+- if (mix%n_pawmix > 0) then |
| 2876 |
+- write(tmp_unit) mix%f_paw |
| 2877 |
+- end if |
| 2878 |
+- close(unit=tmp_unit) |
| 2879 |
+- call timab(83,2,tsec) |
| 2880 |
+- i_all = -product(shape(mix%f_fftgr))*kind(mix%f_fftgr) |
| 2881 |
+- deallocate(mix%f_fftgr, stat = i_stat) |
| 2882 |
+- call memocc(i_stat, i_all, 'mix%f_atm', subname) |
| 2883 |
+- nullify(mix%f_fftgr) |
| 2884 |
+- if (associated(mix%f_paw)) then |
| 2885 |
+- i_all = -product(shape(mix%f_paw))*kind(mix%f_paw) |
| 2886 |
+- deallocate(mix%f_paw, stat = i_stat) |
| 2887 |
+- call memocc(i_stat, i_all, 'mix%f_paw', subname) |
| 2888 |
+- nullify(mix%f_paw) |
| 2889 |
+- end if |
| 2890 |
+- end if |
| 2891 |
+- end subroutine ab6_mixing_eval_deallocate |
| 2892 |
+- |
| 2893 |
+- subroutine ab6_mixing_eval(mix, arr, istep, nfftot, ucvol, & |
| 2894 |
+- & mpi_comm, mpi_summarize, errid, errmess, & |
| 2895 |
+- & reset, isecur, pawarr, pawopt, response, etotal, potden, & |
| 2896 |
+- & resnrm, fnrm, fdot, user_data) |
| 2897 |
+- |
| 2898 |
+- |
| 2899 |
+-!This section has been created automatically by the script Abilint (TD). |
| 2900 |
+-!Do not modify the following lines by hand. |
| 2901 |
+- use interfaces_56_mixing |
| 2902 |
+-!End of the abilint section |
| 2903 |
+- |
| 2904 |
+- implicit none |
| 2905 |
+- |
| 2906 |
+- type(ab6_mixing_object), intent(inout) :: mix |
| 2907 |
+- integer, intent(in) :: istep, nfftot, mpi_comm |
| 2908 |
+- logical, intent(in) :: mpi_summarize |
| 2909 |
+- real(dp), intent(in) :: ucvol |
| 2910 |
+- real(dp), intent(inout) :: arr(mix%space * mix%nfft,mix%nspden) |
| 2911 |
+- integer, intent(out) :: errid |
| 2912 |
+- character(len = 500), intent(out) :: errmess |
| 2913 |
+- |
| 2914 |
+- logical, intent(in), optional :: reset |
| 2915 |
+- integer, intent(in), optional :: isecur, pawopt, response |
| 2916 |
+- real(dp), intent(inout), optional, target :: pawarr(mix%n_pawmix) |
| 2917 |
+- real(dp), intent(in), optional :: etotal |
| 2918 |
+- real(dp), intent(in), optional :: potden(mix%space * mix%nfft,mix%nspden) |
| 2919 |
+- real(dp), intent(out), optional :: resnrm |
| 2920 |
+- optional :: fnrm, fdot |
| 2921 |
+- integer, intent(in), optional :: user_data(:) |
| 2922 |
+- |
| 2923 |
+- interface |
| 2924 |
+- function fdot(x,y,cplex,nfft,nspden,opt_denpot,user_data) |
| 2925 |
+- integer, intent(in) :: cplex,nfft,nspden,opt_denpot |
| 2926 |
+- double precision, intent(in) :: x(*), y(*) |
| 2927 |
+- integer, intent(in) :: user_data(:) |
| 2928 |
+- |
| 2929 |
+- double precision :: fdot |
| 2930 |
+- end function fdot |
| 2931 |
+- |
| 2932 |
+- function fnrm(x,cplex,nfft,nspden,opt_denpot,user_data) |
| 2933 |
+- integer, intent(in) :: cplex,nfft,nspden,opt_denpot |
| 2934 |
+- double precision, intent(in) :: x(*) |
| 2935 |
+- integer, intent(in) :: user_data(:) |
| 2936 |
+- |
| 2937 |
+- double precision :: fnrm |
| 2938 |
+- end function fnrm |
| 2939 |
+- end interface |
| 2940 |
+- |
| 2941 |
+- character(len = *), parameter :: subname = "ab6_mixing_eval" |
| 2942 |
+- integer :: moveAtm, dbl_nnsclo, initialized, isecur_ |
| 2943 |
+- integer :: usepaw, pawoptmix_, response_, i_stat, i_all |
| 2944 |
+- integer :: user_data_(2) |
| 2945 |
+- real(dp) :: resnrm_ |
| 2946 |
+- real(dp), pointer :: pawarr_(:) |
| 2947 |
+- |
| 2948 |
+- ! Argument checkings. |
| 2949 |
+- if (mix%iscf == AB6_MIXING_NONE) then |
| 2950 |
+- errid = AB6_ERROR_MIXING_ARG |
| 2951 |
+- write(errmess, '(a,a,a,a)' )ch10,& |
| 2952 |
+- & ' ab6_mixing_eval: ERROR -',ch10,& |
| 2953 |
+- & ' No method has been chosen.' |
| 2954 |
+- return |
| 2955 |
+- end if |
| 2956 |
+- if (mix%n_pawmix > 0 .and. .not. present(pawarr)) then |
| 2957 |
+- errid = AB6_ERROR_MIXING_ARG |
| 2958 |
+- write(errmess, '(a,a,a,a)' )ch10,& |
| 2959 |
+- & ' ab6_mixing_eval: ERROR -',ch10,& |
| 2960 |
+- & ' PAW is used, but no pawarr argument provided.' |
| 2961 |
+- return |
| 2962 |
+- end if |
| 2963 |
+- if (mix%n_atom > 0 .and. (.not. associated(mix%dtn_pc) .or. & |
| 2964 |
+- & .not. associated(mix%xred))) then |
| 2965 |
+- errid = AB6_ERROR_MIXING_ARG |
| 2966 |
+- write(errmess, '(a,a,a,a)' )ch10,& |
| 2967 |
+- & ' ab6_mixing_eval: ERROR -',ch10,& |
| 2968 |
+- & ' Moving atoms is used, but no xred or dtn_pc attributes provided.' |
| 2969 |
+- return |
| 2970 |
+- end if |
| 2971 |
+- if ((present(fnrm) .or. present(fdot) .or. present(user_data)) .and. & |
| 2972 |
+- & .not. (present(fnrm) .and. present(fdot) .and. present(user_data))) then |
| 2973 |
+- errid = AB6_ERROR_MIXING_ARG |
| 2974 |
+- write(errmess, '(a,a,a,a)' )ch10,& |
| 2975 |
+- & ' ab6_mixing_eval: ERROR -',ch10,& |
| 2976 |
+- & ' Passing optional norm and dot product routines without user_data argument.' |
| 2977 |
+- return |
| 2978 |
+- end if |
| 2979 |
+- errid = AB6_NO_ERROR |
| 2980 |
+- |
| 2981 |
+- ! Miscellaneous |
| 2982 |
+- moveAtm = 0 |
| 2983 |
+- if (mix%n_atom > 0) moveAtm = 1 |
| 2984 |
+- initialized = 1 |
| 2985 |
+- if (present(reset)) then |
| 2986 |
+- if (reset) initialized = 0 |
| 2987 |
+- end if |
| 2988 |
+- isecur_ = 0 |
| 2989 |
+- if (present(isecur)) isecur_ = isecur |
| 2990 |
+- usepaw = 0 |
| 2991 |
+- if (mix%n_pawmix > 0) usepaw = 1 |
| 2992 |
+- pawoptmix_ = 0 |
| 2993 |
+- if (present(pawopt)) pawoptmix_ = pawopt |
| 2994 |
+- response_ = 0 |
| 2995 |
+- if (present(response)) response_ = response |
| 2996 |
+- if (present(pawarr)) then |
| 2997 |
+- pawarr_ => pawarr |
| 2998 |
+- else |
| 2999 |
+- allocate(pawarr_(1), stat = i_stat) |
| 3000 |
+- call memocc(i_stat, pawarr_, 'pawarr_', subname) |
| 3001 |
+- end if |
| 3002 |
+- |
| 3003 |
+- ! Norm and dot products. |
| 3004 |
+- if (.not. present(user_data)) then |
| 3005 |
+- user_data_(1) = 0 |
| 3006 |
+- if (mpi_summarize) user_data_(1) = 1 |
| 3007 |
+- user_data_(2) = mpi_comm |
| 3008 |
+- end if |
| 3009 |
+- |
| 3010 |
+- ! Do the mixing. |
| 3011 |
+- resnrm_ = 0.d0 |
| 3012 |
+- if (mix%iscf == AB6_MIXING_EIG) then |
| 3013 |
+- ! This routine compute the eigenvalues of the SCF operator |
| 3014 |
+- call scfeig(istep, mix%space * mix%nfft, mix%nspden, & |
| 3015 |
+- & mix%f_fftgr(:,:,mix%i_vrespc(1)), arr, & |
| 3016 |
+- & mix%f_fftgr(:,:,1), mix%f_fftgr(:,:,4:5), errid, errmess) |
| 3017 |
+- else if (mix%iscf == AB6_MIXING_SIMPLE .or. & |
| 3018 |
+- & mix%iscf == AB6_MIXING_ANDERSON .or. & |
| 3019 |
+- & mix%iscf == AB6_MIXING_ANDERSON_2 .or. & |
| 3020 |
+- & mix%iscf == AB6_MIXING_PULAY) then |
| 3021 |
+- if (present(user_data)) then |
| 3022 |
+- call scfopt(mix%space, mix%f_fftgr,mix%f_paw,mix%iscf,istep,& |
| 3023 |
+- & mix%i_vrespc,mix%i_vtrial, mix%nfft,mix%n_pawmix,mix%nspden, & |
| 3024 |
+- & mix%n_fftgr,mix%n_index,mix%kind,pawoptmix_,usepaw,pawarr_, & |
| 3025 |
+- & resnrm_, arr, fnrm, fdot, user_data, errid, errmess) |
| 3026 |
+- else |
| 3027 |
+- call scfopt(mix%space, mix%f_fftgr,mix%f_paw,mix%iscf,istep,& |
| 3028 |
+- & mix%i_vrespc,mix%i_vtrial, mix%nfft,mix%n_pawmix,mix%nspden, & |
| 3029 |
+- & mix%n_fftgr,mix%n_index,mix%kind,pawoptmix_,usepaw,pawarr_, & |
| 3030 |
+- & resnrm_, arr, fnrm_default, fdot_default, user_data_, errid, errmess) |
| 3031 |
+- end if |
| 3032 |
+- ! Change atomic positions |
| 3033 |
+- if((istep==1 .or. mix%iscf==AB6_MIXING_SIMPLE) .and. mix%n_atom > 0)then |
| 3034 |
+- ! GAF: 2009-06-03 |
| 3035 |
+- ! Apparently there are not reason |
| 3036 |
+- ! to restrict iscf=2 for ionmov=5 |
| 3037 |
+- mix%xred(:,:) = mix%xred(:,:) + mix%dtn_pc(:,:) |
| 3038 |
+- end if |
| 3039 |
+- else if (mix%iscf == AB6_MIXING_CG_ENERGY .or. & |
| 3040 |
+- & mix%iscf == AB6_MIXING_CG_ENERGY_2) then |
| 3041 |
+- ! Optimize next vtrial using an algorithm based |
| 3042 |
+- ! on the conjugate gradient minimization of etotal |
| 3043 |
+- if (.not. present(etotal) .or. .not. present(potden)) then |
| 3044 |
+- errid = AB6_ERROR_MIXING_ARG |
| 3045 |
+- write(errmess, '(a,a,a,a)' )ch10,& |
| 3046 |
+- & ' ab6_mixing_eval: ERROR -',ch10,& |
| 3047 |
+- & ' Arguments etotal or potden are missing for CG on energy methods.' |
| 3048 |
+- return |
| 3049 |
+- end if |
| 3050 |
+- if (mix%n_atom == 0) then |
| 3051 |
+- allocate(mix%xred(3,0), stat = i_stat) |
| 3052 |
+- call memocc(i_stat, mix%xred, 'mix%xred', subname) |
| 3053 |
+- allocate(mix%dtn_pc(3,0), stat = i_stat) |
| 3054 |
+- call memocc(i_stat, mix%dtn_pc, 'mix%dtn_pc', subname) |
| 3055 |
+- end if |
| 3056 |
+- if (present(user_data)) then |
| 3057 |
+- call scfcge(mix%space,dbl_nnsclo,mix%dtn_pc,etotal,mix%f_atm,& |
| 3058 |
+- & mix%f_fftgr,initialized,mix%iscf,isecur_,istep,& |
| 3059 |
+- & mix%i_rhor,mix%i_vresid,mix%i_vrespc,moveAtm,& |
| 3060 |
+- & mix%n_atom,mix%nfft,nfftot,& |
| 3061 |
+- & mix%nspden,mix%n_fftgr,mix%n_index,mix%kind,& |
| 3062 |
+- & response_,potden,ucvol,arr,mix%xred, & |
| 3063 |
+- & fnrm, fdot, user_data, errid, errmess) |
| 3064 |
+- else |
| 3065 |
+- call scfcge(mix%space,dbl_nnsclo,mix%dtn_pc,etotal,mix%f_atm,& |
| 3066 |
+- & mix%f_fftgr,initialized,mix%iscf,isecur_,istep,& |
| 3067 |
+- & mix%i_rhor,mix%i_vresid,mix%i_vrespc,moveAtm,& |
| 3068 |
+- & mix%n_atom,mix%nfft,nfftot,& |
| 3069 |
+- & mix%nspden,mix%n_fftgr,mix%n_index,mix%kind,& |
| 3070 |
+- & response_,potden,ucvol,arr,mix%xred, fnrm_default, & |
| 3071 |
+- & fdotn_default, user_data_, errid, errmess) |
| 3072 |
+- end if |
| 3073 |
+- if (mix%n_atom == 0) then |
| 3074 |
+- i_all = -product(shape(mix%xred))*kind(mix%xred) |
| 3075 |
+- deallocate(mix%xred, stat = i_stat) |
| 3076 |
+- call memocc(i_stat, i_all, 'mix%xred', subname) |
| 3077 |
+- i_all = -product(shape(mix%dtn_pc))*kind(mix%dtn_pc) |
| 3078 |
+- deallocate(mix%dtn_pc, stat = i_stat) |
| 3079 |
+- call memocc(i_stat, i_all, 'mix%dtn_pc', subname) |
| 3080 |
+- end if |
| 3081 |
+- if (dbl_nnsclo == 1) errid = AB6_ERROR_MIXING_INC_NNSLOOP |
| 3082 |
+- end if |
| 3083 |
+- |
| 3084 |
+- if (present(resnrm)) resnrm = resnrm_ |
| 3085 |
+- if (.not. present(pawarr)) then |
| 3086 |
+- i_all = -product(shape(pawarr_))*kind(pawarr_) |
| 3087 |
+- deallocate(pawarr_, stat = i_stat) |
| 3088 |
+- call memocc(i_stat, i_all, 'pawarr_', subname) |
| 3089 |
+- end if |
| 3090 |
+- end subroutine ab6_mixing_eval |
| 3091 |
+- |
| 3092 |
+- subroutine ab6_mixing_deallocate(mix) |
| 3093 |
+- implicit none |
| 3094 |
+- |
| 3095 |
+- type(ab6_mixing_object), intent(inout) :: mix |
| 3096 |
+- |
| 3097 |
+- integer :: i_all, i_stat |
| 3098 |
+- character(len = *), parameter :: subname = "ab6_mixing_deallocate" |
| 3099 |
+- |
| 3100 |
+- if (associated(mix%i_rhor)) then |
| 3101 |
+- i_all = -product(shape(mix%i_rhor))*kind(mix%i_rhor) |
| 3102 |
+- deallocate(mix%i_rhor, stat = i_stat) |
| 3103 |
+- call memocc(i_stat, i_all, 'mix%i_rhor', subname) |
| 3104 |
+- end if |
| 3105 |
+- if (associated(mix%i_vtrial)) then |
| 3106 |
+- i_all = -product(shape(mix%i_vtrial))*kind(mix%i_vtrial) |
| 3107 |
+- deallocate(mix%i_vtrial, stat = i_stat) |
| 3108 |
+- call memocc(i_stat, i_all, 'mix%i_vtrial', subname) |
| 3109 |
+- end if |
| 3110 |
+- if (associated(mix%i_vresid)) then |
| 3111 |
+- i_all = -product(shape(mix%i_vresid))*kind(mix%i_vresid) |
| 3112 |
+- deallocate(mix%i_vresid, stat = i_stat) |
| 3113 |
+- call memocc(i_stat, i_all, 'mix%i_vresid', subname) |
| 3114 |
+- end if |
| 3115 |
+- if (associated(mix%i_vrespc)) then |
| 3116 |
+- i_all = -product(shape(mix%i_vrespc))*kind(mix%i_vrespc) |
| 3117 |
+- deallocate(mix%i_vrespc, stat = i_stat) |
| 3118 |
+- call memocc(i_stat, i_all, 'mix%i_vrespc', subname) |
| 3119 |
+- end if |
| 3120 |
+- if (associated(mix%f_fftgr)) then |
| 3121 |
+- i_all = -product(shape(mix%f_fftgr))*kind(mix%f_fftgr) |
| 3122 |
+- deallocate(mix%f_fftgr, stat = i_stat) |
| 3123 |
+- call memocc(i_stat, i_all, 'mix%f_fftgr', subname) |
| 3124 |
+- end if |
| 3125 |
+- if (associated(mix%f_paw)) then |
| 3126 |
+- i_all = -product(shape(mix%f_paw))*kind(mix%f_paw) |
| 3127 |
+- deallocate(mix%f_paw, stat = i_stat) |
| 3128 |
+- call memocc(i_stat, i_all, 'mix%f_paw', subname) |
| 3129 |
+- end if |
| 3130 |
+- if (associated(mix%f_atm)) then |
| 3131 |
+- i_all = -product(shape(mix%f_atm))*kind(mix%f_atm) |
| 3132 |
+- deallocate(mix%f_atm, stat = i_stat) |
| 3133 |
+- call memocc(i_stat, i_all, 'mix%f_atm', subname) |
| 3134 |
+- end if |
| 3135 |
+- |
| 3136 |
+- call nullify_(mix) |
| 3137 |
+- end subroutine ab6_mixing_deallocate |
| 3138 |
+- |
| 3139 |
+- function fnrm_default(x,cplex,nfft,nspden,opt_denpot,user_data) |
| 3140 |
+- integer, intent(in) :: cplex,nfft,nspden,opt_denpot |
| 3141 |
+- double precision, intent(in) :: x(*) |
| 3142 |
+- integer, intent(in) :: user_data(:) |
| 3143 |
+- |
| 3144 |
+- double precision :: fnrm_default |
| 3145 |
+- real(dp) :: resid_new(1) |
| 3146 |
+- |
| 3147 |
+- call sqnormm_v(cplex,1,user_data(2),(user_data(1) /= 0),1,& |
| 3148 |
+- & nfft,resid_new,1,nspden,opt_denpot,x) |
| 3149 |
+- fnrm_default = resid_new(1) |
| 3150 |
+- end function fnrm_default |
| 3151 |
+- |
| 3152 |
+- function fdot_default(x,y,cplex,nfft,nspden,opt_denpot,user_data) |
| 3153 |
+- integer, intent(in) :: cplex,nfft,nspden,opt_denpot |
| 3154 |
+- double precision, intent(in) :: x(*), y(*) |
| 3155 |
+- integer, intent(in) :: user_data(:) |
| 3156 |
+- |
| 3157 |
+- double precision :: fdot_default |
| 3158 |
+- real(dp) :: prod_resid(1) |
| 3159 |
+- |
| 3160 |
+- call dotprodm_v(cplex,1,prod_resid,1,1,user_data(2),(user_data(1) /= 0),1,1,& |
| 3161 |
+- & nfft,1,1,nspden,opt_denpot,x,y) |
| 3162 |
+- fdot_default = prod_resid(1) |
| 3163 |
+- end function fdot_default |
| 3164 |
+- |
| 3165 |
+- function fdotn_default(x,y,cplex,nfft,nspden,opt_denpot,user_data) |
| 3166 |
+- integer, intent(in) :: cplex,nfft,nspden,opt_denpot |
| 3167 |
+- double precision, intent(in) :: x(*), y(*) |
| 3168 |
+- integer, intent(in) :: user_data(:) |
| 3169 |
+- |
| 3170 |
+- double precision :: fdotn_default |
| 3171 |
+- real(dp) :: prod_resid(1,1,1) |
| 3172 |
+- |
| 3173 |
+- call dotprodm_vn(cplex,1,x,prod_resid,1,1,user_data(2),(user_data(1) /= 0),1,1,& |
| 3174 |
+- & 1,nfft,1,nspden,y) |
| 3175 |
+- fdotn_default = prod_resid(1,1,1) |
| 3176 |
+- end function fdotn_default |
| 3177 |
+- end module m_ab6_mixing |
| 3178 |
+diff -urN bigdft-abi-1.0.4.old/libABINIT/src/56_mixing/m_ab7_mixing.F90 bigdft-abi-1.0.4.new/libABINIT/src/56_mixing/m_ab7_mixing.F90 |
| 3179 |
+--- bigdft-abi-1.0.4.old/libABINIT/src/56_mixing/m_ab7_mixing.F90 1970-01-01 01:00:00.000000000 +0100 |
| 3180 |
++++ bigdft-abi-1.0.4.new/libABINIT/src/56_mixing/m_ab7_mixing.F90 2013-06-11 16:51:00.000000000 +0200 |
| 3181 |
+@@ -0,0 +1,688 @@ |
| 3182 |
++#if defined HAVE_CONFIG_H |
| 3183 |
++#include "config.h" |
| 3184 |
++#endif |
| 3185 |
++ |
| 3186 |
++ module m_ab7_mixing |
| 3187 |
++ |
| 3188 |
++ use m_profiling |
| 3189 |
++ use defs_basis |
| 3190 |
++ |
| 3191 |
++ implicit none |
| 3192 |
++ |
| 3193 |
++ private |
| 3194 |
++ |
| 3195 |
++ integer, parameter, public :: AB7_MIXING_NONE = 0 |
| 3196 |
++ integer, parameter, public :: AB7_MIXING_EIG = 1 |
| 3197 |
++ integer, parameter, public :: AB7_MIXING_SIMPLE = 2 |
| 3198 |
++ integer, parameter, public :: AB7_MIXING_ANDERSON = 3 |
| 3199 |
++ integer, parameter, public :: AB7_MIXING_ANDERSON_2 = 4 |
| 3200 |
++ integer, parameter, public :: AB7_MIXING_CG_ENERGY = 5 |
| 3201 |
++ integer, parameter, public :: AB7_MIXING_CG_ENERGY_2 = 6 |
| 3202 |
++ integer, parameter, public :: AB7_MIXING_PULAY = 7 |
| 3203 |
++ |
| 3204 |
++ integer, parameter, public :: AB7_MIXING_POTENTIAL = 0 |
| 3205 |
++ integer, parameter, public :: AB7_MIXING_DENSITY = 1 |
| 3206 |
++ |
| 3207 |
++ integer, parameter, public :: AB7_MIXING_REAL_SPACE = 1 |
| 3208 |
++ integer, parameter, public :: AB7_MIXING_FOURRIER_SPACE = 2 |
| 3209 |
++ |
| 3210 |
++ type, public :: ab7_mixing_object |
| 3211 |
++ integer :: iscf |
| 3212 |
++ integer :: nfft, nspden, kind, space |
| 3213 |
++ |
| 3214 |
++ logical :: useprec |
| 3215 |
++ integer :: mffmem |
| 3216 |
++ character(len = fnlen) :: diskCache |
| 3217 |
++ integer :: n_index, n_fftgr, n_pulayit, n_pawmix |
| 3218 |
++ integer, dimension(:), pointer :: i_rhor, i_vtrial, i_vresid, i_vrespc |
| 3219 |
++ real(dp), dimension(:,:,:), pointer :: f_fftgr, f_atm |
| 3220 |
++ real(dp), dimension(:,:), pointer :: f_paw |
| 3221 |
++ |
| 3222 |
++ ! Private |
| 3223 |
++ integer :: n_atom |
| 3224 |
++ real(dp), pointer :: xred(:,:), dtn_pc(:,:) |
| 3225 |
++ end type ab7_mixing_object |
| 3226 |
++ |
| 3227 |
++ public :: ab7_mixing_new |
| 3228 |
++ public :: ab7_mixing_deallocate |
| 3229 |
++ |
| 3230 |
++ public :: ab7_mixing_use_disk_cache |
| 3231 |
++ public :: ab7_mixing_use_moving_atoms |
| 3232 |
++ public :: ab7_mixing_copy_current_step |
| 3233 |
++ |
| 3234 |
++ public :: ab7_mixing_eval_allocate |
| 3235 |
++ public :: ab7_mixing_eval |
| 3236 |
++ public :: ab7_mixing_eval_deallocate |
| 3237 |
++ |
| 3238 |
++ contains |
| 3239 |
++ |
| 3240 |
++ subroutine init_(mix) |
| 3241 |
++ implicit none |
| 3242 |
++ |
| 3243 |
++ type(ab7_mixing_object), intent(out) :: mix |
| 3244 |
++ |
| 3245 |
++ ! Default values. |
| 3246 |
++ mix%iscf = AB7_MIXING_NONE |
| 3247 |
++ mix%mffmem = 1 |
| 3248 |
++ mix%n_index = 0 |
| 3249 |
++ mix%n_fftgr = 0 |
| 3250 |
++ mix%n_pulayit = 7 |
| 3251 |
++ mix%n_pawmix = 0 |
| 3252 |
++ mix%n_atom = 0 |
| 3253 |
++ mix%useprec = .true. |
| 3254 |
++ |
| 3255 |
++ call nullify_(mix) |
| 3256 |
++ end subroutine init_ |
| 3257 |
++ |
| 3258 |
++ subroutine nullify_(mix) |
| 3259 |
++ |
| 3260 |
++ |
| 3261 |
++ implicit none |
| 3262 |
++ |
| 3263 |
++ type(ab7_mixing_object), intent(inout) :: mix |
| 3264 |
++ |
| 3265 |
++ ! Nullify internal pointers. |
| 3266 |
++ nullify(mix%i_rhor) |
| 3267 |
++ nullify(mix%i_vtrial) |
| 3268 |
++ nullify(mix%i_vresid) |
| 3269 |
++ nullify(mix%i_vrespc) |
| 3270 |
++ nullify(mix%f_fftgr) |
| 3271 |
++ nullify(mix%f_atm) |
| 3272 |
++ nullify(mix%f_paw) |
| 3273 |
++ nullify(mix%dtn_pc) |
| 3274 |
++ nullify(mix%xred) |
| 3275 |
++ end subroutine nullify_ |
| 3276 |
++ |
| 3277 |
++ subroutine ab7_mixing_new(mix, iscf, kind, space, nfft, nspden, & |
| 3278 |
++ & npawmix, errid, errmess, npulayit, useprec) |
| 3279 |
++ implicit none |
| 3280 |
++ |
| 3281 |
++ type(ab7_mixing_object), intent(out) :: mix |
| 3282 |
++ integer, intent(in) :: iscf, kind, space, nfft, nspden, npawmix |
| 3283 |
++ integer, intent(out) :: errid |
| 3284 |
++ character(len = 500), intent(out) :: errmess |
| 3285 |
++ integer, intent(in), optional :: npulayit |
| 3286 |
++ logical, intent(in), optional :: useprec |
| 3287 |
++ |
| 3288 |
++ integer :: ii, i_stat |
| 3289 |
++ character(len = *), parameter :: subname = "ab7_mixing_new" |
| 3290 |
++ |
| 3291 |
++ ! Set default values. |
| 3292 |
++ call init_(mix) |
| 3293 |
++ |
| 3294 |
++ ! Argument checkings. |
| 3295 |
++ if (kind /= AB7_MIXING_POTENTIAL .and. kind /= AB7_MIXING_DENSITY) then |
| 3296 |
++ errid = AB7_ERROR_MIXING_ARG |
| 3297 |
++ write(errmess, '(a,a,a,a)' )ch10,& |
| 3298 |
++ & ' ab7_mixing_set_arrays: ERROR -',ch10,& |
| 3299 |
++ & ' Mixing must be done on density or potential only.' |
| 3300 |
++ return |
| 3301 |
++ end if |
| 3302 |
++ if (space /= AB7_MIXING_REAL_SPACE .and. & |
| 3303 |
++ & space /= AB7_MIXING_FOURRIER_SPACE) then |
| 3304 |
++ errid = AB7_ERROR_MIXING_ARG |
| 3305 |
++ write(errmess, '(a,a,a,a)' )ch10,& |
| 3306 |
++ & ' ab7_mixing_set_arrays: ERROR -',ch10,& |
| 3307 |
++ & ' Mixing must be done in real or Fourrier space only.' |
| 3308 |
++ return |
| 3309 |
++ end if |
| 3310 |
++ if (iscf /= AB7_MIXING_EIG .and. iscf /= AB7_MIXING_SIMPLE .and. & |
| 3311 |
++ & iscf /= AB7_MIXING_ANDERSON .and. & |
| 3312 |
++ & iscf /= AB7_MIXING_ANDERSON_2 .and. & |
| 3313 |
++ & iscf /= AB7_MIXING_CG_ENERGY .and. & |
| 3314 |
++ & iscf /= AB7_MIXING_PULAY .and. & |
| 3315 |
++ & iscf /= AB7_MIXING_CG_ENERGY_2) then |
| 3316 |
++ errid = AB7_ERROR_MIXING_ARG |
| 3317 |
++ write(errmess, "(A,I0,A)") "Unknown mixing scheme (", iscf, ")." |
| 3318 |
++ return |
| 3319 |
++ end if |
| 3320 |
++ errid = AB7_NO_ERROR |
| 3321 |
++ |
| 3322 |
++ ! Mandatory arguments. |
| 3323 |
++ mix%iscf = iscf |
| 3324 |
++ mix%kind = kind |
| 3325 |
++ mix%space = space |
| 3326 |
++ mix%nfft = nfft |
| 3327 |
++ mix%nspden = nspden |
| 3328 |
++ mix%n_pawmix = npawmix |
| 3329 |
++ |
| 3330 |
++ ! Optional arguments. |
| 3331 |
++ if (present(useprec)) mix%useprec = useprec |
| 3332 |
++ |
| 3333 |
++ ! Set-up internal dimensions. |
| 3334 |
++ !These arrays are needed only in the self-consistent case |
| 3335 |
++ if (iscf == AB7_MIXING_EIG) then |
| 3336 |
++ ! For iscf==1, five additional vectors are needed |
| 3337 |
++ ! The index 1 is attributed to the old trial potential, |
| 3338 |
++ ! The new residual potential, and the new |
| 3339 |
++ ! preconditioned residual potential receive now a temporary index |
| 3340 |
++ ! The indices number 4 and 5 are attributed to work vectors. |
| 3341 |
++ mix%n_fftgr=5 ; mix%n_index=1 |
| 3342 |
++ else if(iscf == AB7_MIXING_SIMPLE) then |
| 3343 |
++ ! For iscf==2, three additional vectors are needed. |
| 3344 |
++ ! The index number 1 is attributed to the old trial vector |
| 3345 |
++ ! The new residual potential, and the new preconditioned |
| 3346 |
++ ! residual potential, receive now a temporary index. |
| 3347 |
++ mix%n_fftgr=3 ; mix%n_index=1 |
| 3348 |
++ if (.not. mix%useprec) mix%n_fftgr = 2 |
| 3349 |
++ else if(iscf == AB7_MIXING_ANDERSON) then |
| 3350 |
++ ! For iscf==3 , four additional vectors are needed. |
| 3351 |
++ ! The index number 1 is attributed to the old trial vector |
| 3352 |
++ ! The new residual potential, and the new and old preconditioned |
| 3353 |
++ ! residual potential, receive now a temporary index. |
| 3354 |
++ mix%n_fftgr=4 ; mix%n_index=2 |
| 3355 |
++ if (.not. mix%useprec) mix%n_fftgr = 3 |
| 3356 |
++ else if (iscf == AB7_MIXING_ANDERSON_2) then |
| 3357 |
++ ! For iscf==4 , six additional vectors are needed. |
| 3358 |
++ ! The indices number 1 and 2 are attributed to two old trial vectors |
| 3359 |
++ ! The new residual potential, and the new and two old preconditioned |
| 3360 |
++ ! residual potentials, receive now a temporary index. |
| 3361 |
++ mix%n_fftgr=6 ; mix%n_index=3 |
| 3362 |
++ if (.not. mix%useprec) mix%n_fftgr = 5 |
| 3363 |
++ else if(iscf == AB7_MIXING_CG_ENERGY .or. iscf == AB7_MIXING_CG_ENERGY_2) then |
| 3364 |
++ ! For iscf==5 or 6, ten additional vectors are needed |
| 3365 |
++ ! The index number 1 is attributed to the old trial vector |
| 3366 |
++ ! The index number 6 is attributed to the search vector |
| 3367 |
++ ! Other indices are attributed now. Altogether ten vectors |
| 3368 |
++ mix%n_fftgr=10 ; mix%n_index=3 |
| 3369 |
++ else if(iscf == AB7_MIXING_PULAY) then |
| 3370 |
++ ! For iscf==7, lot of additional vectors are needed |
| 3371 |
++ ! The index number 1 is attributed to the old trial vector |
| 3372 |
++ ! The index number 2 is attributed to the old residual |
| 3373 |
++ ! The indices number 2 and 3 are attributed to two old precond. residuals |
| 3374 |
++ ! Other indices are attributed now. |
| 3375 |
++ if (present(npulayit)) mix%n_pulayit = npulayit |
| 3376 |
++ mix%n_fftgr=2+2*mix%n_pulayit ; mix%n_index=1+mix%n_pulayit |
| 3377 |
++ if (.not. mix%useprec) mix%n_fftgr = 1+2*mix%n_pulayit |
| 3378 |
++ end if ! iscf cases |
| 3379 |
++ |
| 3380 |
++ ! Allocate new arrays. |
| 3381 |
++ allocate(mix%i_rhor(mix%n_index), stat = i_stat) |
| 3382 |
++ call memocc(i_stat, mix%i_rhor, 'mix%i_rhor', subname) |
| 3383 |
++ allocate(mix%i_vtrial(mix%n_index), stat = i_stat) |
| 3384 |
++ call memocc(i_stat, mix%i_vtrial, 'mix%i_vtrial', subname) |
| 3385 |
++ allocate(mix%i_vresid(mix%n_index), stat = i_stat) |
| 3386 |
++ call memocc(i_stat, mix%i_vresid, 'mix%i_vresid', subname) |
| 3387 |
++ allocate(mix%i_vrespc(mix%n_index), stat = i_stat) |
| 3388 |
++ call memocc(i_stat, mix%i_vrespc, 'mix%i_vrespc', subname) |
| 3389 |
++ |
| 3390 |
++ ! Setup initial values. |
| 3391 |
++ if (iscf == AB7_MIXING_EIG) then |
| 3392 |
++ mix%i_vtrial(1)=1 ; mix%i_vresid(1)=2 ; mix%i_vrespc(1)=3 |
| 3393 |
++ else if(iscf == AB7_MIXING_SIMPLE) then |
| 3394 |
++ mix%i_vtrial(1)=1 ; mix%i_vresid(1)=2 ; mix%i_vrespc(1)=3 |
| 3395 |
++ if (.not. mix%useprec) mix%i_vrespc(1)=2 |
| 3396 |
++ else if(iscf == AB7_MIXING_ANDERSON) then |
| 3397 |
++ mix%i_vtrial(1)=1 ; mix%i_vresid(1)=2 |
| 3398 |
++ if (mix%useprec) then |
| 3399 |
++ mix%i_vrespc(1)=3 ; mix%i_vrespc(2)=4 |
| 3400 |
++ else |
| 3401 |
++ mix%i_vrespc(1)=2 ; mix%i_vrespc(2)=3 |
| 3402 |
++ end if |
| 3403 |
++ else if (iscf == AB7_MIXING_ANDERSON_2) then |
| 3404 |
++ mix%i_vtrial(1)=1 ; mix%i_vtrial(2)=2 |
| 3405 |
++ mix%i_vresid(1)=3 |
| 3406 |
++ if (mix%useprec) then |
| 3407 |
++ mix%i_vrespc(1)=4 ; mix%i_vrespc(2)=5 ; mix%i_vrespc(3)=6 |
| 3408 |
++ else |
| 3409 |
++ mix%i_vrespc(1)=3 ; mix%i_vrespc(2)=4 ; mix%i_vrespc(3)=5 |
| 3410 |
++ end if |
| 3411 |
++ else if(iscf == AB7_MIXING_CG_ENERGY .or. & |
| 3412 |
++ & iscf == AB7_MIXING_CG_ENERGY_2) then |
| 3413 |
++ mix%n_fftgr=10 ; mix%n_index=3 |
| 3414 |
++ mix%i_vtrial(1)=1 |
| 3415 |
++ mix%i_vresid(1)=2 ; mix%i_vresid(2)=4 ; mix%i_vresid(3)=7 |
| 3416 |
++ mix%i_vrespc(1)=3 ; mix%i_vrespc(2)=5 ; mix%i_vrespc(3)=8 |
| 3417 |
++ mix%i_rhor(2)=9 ; mix%i_rhor(3)=10 |
| 3418 |
++ else if(iscf == AB7_MIXING_PULAY) then |
| 3419 |
++ do ii=1,mix%n_pulayit |
| 3420 |
++ mix%i_vtrial(ii)=2*ii-1 ; mix%i_vrespc(ii)=2*ii |
| 3421 |
++ end do |
| 3422 |
++ mix%i_vrespc(mix%n_pulayit+1)=2*mix%n_pulayit+1 |
| 3423 |
++ mix%i_vresid(1)=2*mix%n_pulayit+2 |
| 3424 |
++ if (.not. mix%useprec) mix%i_vresid(1)=2 |
| 3425 |
++ end if ! iscf cases |
| 3426 |
++ end subroutine ab7_mixing_new |
| 3427 |
++ |
| 3428 |
++ subroutine ab7_mixing_use_disk_cache(mix, fnametmp_fft) |
| 3429 |
++ |
| 3430 |
++ |
| 3431 |
++ implicit none |
| 3432 |
++ |
| 3433 |
++ |
| 3434 |
++ type(ab7_mixing_object), intent(inout) :: mix |
| 3435 |
++ character(len = *), intent(in) :: fnametmp_fft |
| 3436 |
++ |
| 3437 |
++ if (len(trim(fnametmp_fft)) > 0) then |
| 3438 |
++ mix%mffmem = 0 |
| 3439 |
++ write(mix%diskCache, "(A)") fnametmp_fft |
| 3440 |
++ else |
| 3441 |
++ mix%mffmem = 1 |
| 3442 |
++ end if |
| 3443 |
++ end subroutine ab7_mixing_use_disk_cache |
| 3444 |
++ |
| 3445 |
++ subroutine ab7_mixing_use_moving_atoms(mix, natom, xred, dtn_pc) |
| 3446 |
++ |
| 3447 |
++ |
| 3448 |
++ type(ab7_mixing_object), intent(inout) :: mix |
| 3449 |
++ integer, intent(in) :: natom |
| 3450 |
++ real(dp), intent(in), target :: dtn_pc(3, natom) |
| 3451 |
++ real(dp), intent(in), target :: xred(3, natom) |
| 3452 |
++ |
| 3453 |
++ mix%n_atom = natom |
| 3454 |
++ mix%dtn_pc => dtn_pc |
| 3455 |
++ mix%xred => xred |
| 3456 |
++ end subroutine ab7_mixing_use_moving_atoms |
| 3457 |
++ |
| 3458 |
++ subroutine ab7_mixing_copy_current_step(mix, arr_resid, errid, errmess, & |
| 3459 |
++ & arr_respc, arr_paw_resid, arr_paw_respc, arr_atm) |
| 3460 |
++ |
| 3461 |
++ |
| 3462 |
++ type(ab7_mixing_object), intent(inout) :: mix |
| 3463 |
++ real(dp), intent(in) :: arr_resid(mix%space * mix%nfft, mix%nspden) |
| 3464 |
++ integer, intent(out) :: errid |
| 3465 |
++ character(len = 500), intent(out) :: errmess |
| 3466 |
++ real(dp), intent(in), optional :: arr_respc(mix%space * mix%nfft, mix%nspden) |
| 3467 |
++ real(dp), intent(in), optional :: arr_paw_resid(mix%n_pawmix), & |
| 3468 |
++ & arr_paw_respc(mix%n_pawmix) |
| 3469 |
++ real(dp), intent(in), optional :: arr_atm(3, mix%n_atom) |
| 3470 |
++ |
| 3471 |
++ if (.not. associated(mix%f_fftgr)) then |
| 3472 |
++ errid = AB7_ERROR_MIXING_ARG |
| 3473 |
++ write(errmess, '(a,a,a,a)' )ch10,& |
| 3474 |
++ & ' ab7_mixing_set_arr_current_step: ERROR -',ch10,& |
| 3475 |
++ & ' Working arrays not yet allocated.' |
| 3476 |
++ return |
| 3477 |
++ end if |
| 3478 |
++ errid = AB7_NO_ERROR |
| 3479 |
++ |
| 3480 |
++ mix%f_fftgr(:,:,mix%i_vresid(1)) = arr_resid(:,:) |
| 3481 |
++ if (present(arr_respc)) mix%f_fftgr(:,:,mix%i_vrespc(1)) = arr_respc(:,:) |
| 3482 |
++ if (present(arr_paw_resid)) mix%f_paw(:, mix%i_vresid(1)) = arr_paw_resid(:) |
| 3483 |
++ if (present(arr_paw_respc)) mix%f_paw(:, mix%i_vrespc(1)) = arr_paw_respc(:) |
| 3484 |
++ if (present(arr_atm)) mix%f_atm(:,:, mix%i_vresid(1)) = arr_atm(:,:) |
| 3485 |
++ end subroutine ab7_mixing_copy_current_step |
| 3486 |
++ |
| 3487 |
++ subroutine ab7_mixing_eval_allocate(mix, istep) |
| 3488 |
++ |
| 3489 |
++ |
| 3490 |
++!This section has been created automatically by the script Abilint (TD). |
| 3491 |
++!Do not modify the following lines by hand. |
| 3492 |
++ use interfaces_18_timing |
| 3493 |
++!End of the abilint section |
| 3494 |
++ |
| 3495 |
++ implicit none |
| 3496 |
++ |
| 3497 |
++ type(ab7_mixing_object), intent(inout) :: mix |
| 3498 |
++ integer, intent(in), optional :: istep |
| 3499 |
++ |
| 3500 |
++ integer :: istep_, i_stat, usepaw |
| 3501 |
++ real(dp) :: tsec(2) |
| 3502 |
++ character(len = *), parameter :: subname = "ab7_mixing_eval_allocate" |
| 3503 |
++ |
| 3504 |
++ istep_ = 1 |
| 3505 |
++ if (present(istep)) istep_ = istep |
| 3506 |
++ |
| 3507 |
++ ! Allocate work array. |
| 3508 |
++ if (.not. associated(mix%f_fftgr)) then |
| 3509 |
++ allocate(mix%f_fftgr(mix%space * mix%nfft,mix%nspden,mix%n_fftgr), stat = i_stat) |
| 3510 |
++ call memocc(i_stat, mix%f_fftgr, 'mix%f_fftgr', subname) |
| 3511 |
++ mix%f_fftgr(:,:,:)=zero |
| 3512 |
++ if (mix%mffmem == 0 .and. istep_ > 1) then |
| 3513 |
++ call timab(83,1,tsec) |
| 3514 |
++ open(unit=tmp_unit,file=mix%diskCache,form='unformatted',status='old') |
| 3515 |
++ rewind(tmp_unit) |
| 3516 |
++ read(tmp_unit) mix%f_fftgr |
| 3517 |
++ if (mix%n_pawmix == 0) close(unit=tmp_unit) |
| 3518 |
++ call timab(83,2,tsec) |
| 3519 |
++ end if |
| 3520 |
++ end if |
| 3521 |
++ ! Allocate PAW work array. |
| 3522 |
++ if (.not. associated(mix%f_paw)) then |
| 3523 |
++ usepaw = 0 |
| 3524 |
++ if (mix%n_pawmix > 0) usepaw = 1 |
| 3525 |
++ allocate(mix%f_paw(max(1,mix%n_pawmix),max(1,mix%n_fftgr * usepaw)), & |
| 3526 |
++ & stat = i_stat) |
| 3527 |
++ call memocc(i_stat, mix%f_paw, 'mix%f_paw', subname) |
| 3528 |
++ if (mix%n_pawmix > 0) then |
| 3529 |
++ mix%f_paw(:,:)=zero |
| 3530 |
++ if (mix%mffmem == 0 .and. istep_ > 1) then |
| 3531 |
++ read(tmp_unit) mix%f_paw |
| 3532 |
++ close(unit=tmp_unit) |
| 3533 |
++ call timab(83,2,tsec) |
| 3534 |
++ end if |
| 3535 |
++ end if |
| 3536 |
++ end if |
| 3537 |
++ ! Allocate atom work array. |
| 3538 |
++ if (.not. associated(mix%f_atm)) then |
| 3539 |
++ allocate(mix%f_atm(3,mix%n_atom,mix%n_fftgr), stat = i_stat) |
| 3540 |
++ call memocc(i_stat, mix%f_atm, 'mix%f_atm', subname) |
| 3541 |
++ end if |
| 3542 |
++ end subroutine ab7_mixing_eval_allocate |
| 3543 |
++ |
| 3544 |
++ subroutine ab7_mixing_eval_deallocate(mix) |
| 3545 |
++ |
| 3546 |
++ |
| 3547 |
++!This section has been created automatically by the script Abilint (TD). |
| 3548 |
++!Do not modify the following lines by hand. |
| 3549 |
++ use interfaces_18_timing |
| 3550 |
++!End of the abilint section |
| 3551 |
++ |
| 3552 |
++ implicit none |
| 3553 |
++ |
| 3554 |
++ type(ab7_mixing_object), intent(inout) :: mix |
| 3555 |
++ |
| 3556 |
++ integer :: i_all, i_stat |
| 3557 |
++ real(dp) :: tsec(2) |
| 3558 |
++ character(len = *), parameter :: subname = "ab7_mixing_eval_deallocate" |
| 3559 |
++ |
| 3560 |
++ ! Save on disk and deallocate work array in case on disk cache only. |
| 3561 |
++ if (mix%mffmem == 0) then |
| 3562 |
++ call timab(83,1,tsec) |
| 3563 |
++ open(unit=tmp_unit,file=mix%diskCache,form='unformatted',status='unknown') |
| 3564 |
++ rewind(tmp_unit) |
| 3565 |
++ ! VALGRIND complains not all of f_fftgr_disk is initialized |
| 3566 |
++ write(tmp_unit) mix%f_fftgr |
| 3567 |
++ if (mix%n_pawmix > 0) then |
| 3568 |
++ write(tmp_unit) mix%f_paw |
| 3569 |
++ end if |
| 3570 |
++ close(unit=tmp_unit) |
| 3571 |
++ call timab(83,2,tsec) |
| 3572 |
++ i_all = -product(shape(mix%f_fftgr))*kind(mix%f_fftgr) |
| 3573 |
++ deallocate(mix%f_fftgr, stat = i_stat) |
| 3574 |
++ call memocc(i_stat, i_all, 'mix%f_atm', subname) |
| 3575 |
++ nullify(mix%f_fftgr) |
| 3576 |
++ if (associated(mix%f_paw)) then |
| 3577 |
++ i_all = -product(shape(mix%f_paw))*kind(mix%f_paw) |
| 3578 |
++ deallocate(mix%f_paw, stat = i_stat) |
| 3579 |
++ call memocc(i_stat, i_all, 'mix%f_paw', subname) |
| 3580 |
++ nullify(mix%f_paw) |
| 3581 |
++ end if |
| 3582 |
++ end if |
| 3583 |
++ end subroutine ab7_mixing_eval_deallocate |
| 3584 |
++ |
| 3585 |
++ subroutine ab7_mixing_eval(mix, arr, istep, nfftot, ucvol, & |
| 3586 |
++ & mpi_comm, mpi_summarize, errid, errmess, & |
| 3587 |
++ & reset, isecur, pawarr, pawopt, response, etotal, potden, & |
| 3588 |
++ & resnrm, fnrm, fdot, user_data) |
| 3589 |
++ |
| 3590 |
++ |
| 3591 |
++!This section has been created automatically by the script Abilint (TD). |
| 3592 |
++!Do not modify the following lines by hand. |
| 3593 |
++ use interfaces_56_mixing |
| 3594 |
++!End of the abilint section |
| 3595 |
++ |
| 3596 |
++ implicit none |
| 3597 |
++ |
| 3598 |
++ type(ab7_mixing_object), intent(inout) :: mix |
| 3599 |
++ integer, intent(in) :: istep, nfftot, mpi_comm |
| 3600 |
++ logical, intent(in) :: mpi_summarize |
| 3601 |
++ real(dp), intent(in) :: ucvol |
| 3602 |
++ real(dp), intent(inout) :: arr(mix%space * mix%nfft,mix%nspden) |
| 3603 |
++ integer, intent(out) :: errid |
| 3604 |
++ character(len = 500), intent(out) :: errmess |
| 3605 |
++ |
| 3606 |
++ logical, intent(in), optional :: reset |
| 3607 |
++ integer, intent(in), optional :: isecur, pawopt, response |
| 3608 |
++ real(dp), intent(inout), optional, target :: pawarr(mix%n_pawmix) |
| 3609 |
++ real(dp), intent(in), optional :: etotal |
| 3610 |
++ real(dp), intent(in), optional :: potden(mix%space * mix%nfft,mix%nspden) |
| 3611 |
++ real(dp), intent(out), optional :: resnrm |
| 3612 |
++ optional :: fnrm, fdot |
| 3613 |
++ integer, intent(in), optional :: user_data(:) |
| 3614 |
++ |
| 3615 |
++ interface |
| 3616 |
++ function fdot(x,y,cplex,nfft,nspden,opt_denpot,user_data) |
| 3617 |
++ integer, intent(in) :: cplex,nfft,nspden,opt_denpot |
| 3618 |
++ double precision, intent(in) :: x(*), y(*) |
| 3619 |
++ integer, intent(in) :: user_data(:) |
| 3620 |
++ |
| 3621 |
++ double precision :: fdot |
| 3622 |
++ end function fdot |
| 3623 |
++ |
| 3624 |
++ function fnrm(x,cplex,nfft,nspden,opt_denpot,user_data) |
| 3625 |
++ integer, intent(in) :: cplex,nfft,nspden,opt_denpot |
| 3626 |
++ double precision, intent(in) :: x(*) |
| 3627 |
++ integer, intent(in) :: user_data(:) |
| 3628 |
++ |
| 3629 |
++ double precision :: fnrm |
| 3630 |
++ end function fnrm |
| 3631 |
++ end interface |
| 3632 |
++ |
| 3633 |
++ character(len = *), parameter :: subname = "ab7_mixing_eval" |
| 3634 |
++ integer :: moveAtm, dbl_nnsclo, initialized, isecur_ |
| 3635 |
++ integer :: usepaw, pawoptmix_, response_, i_stat, i_all |
| 3636 |
++ integer :: user_data_(2) |
| 3637 |
++ real(dp) :: resnrm_ |
| 3638 |
++ real(dp), pointer :: pawarr_(:) |
| 3639 |
++ |
| 3640 |
++ ! Argument checkings. |
| 3641 |
++ if (mix%iscf == AB7_MIXING_NONE) then |
| 3642 |
++ errid = AB7_ERROR_MIXING_ARG |
| 3643 |
++ write(errmess, '(a,a,a,a)' )ch10,& |
| 3644 |
++ & ' ab7_mixing_eval: ERROR -',ch10,& |
| 3645 |
++ & ' No method has been chosen.' |
| 3646 |
++ return |
| 3647 |
++ end if |
| 3648 |
++ if (mix%n_pawmix > 0 .and. .not. present(pawarr)) then |
| 3649 |
++ errid = AB7_ERROR_MIXING_ARG |
| 3650 |
++ write(errmess, '(a,a,a,a)' )ch10,& |
| 3651 |
++ & ' ab7_mixing_eval: ERROR -',ch10,& |
| 3652 |
++ & ' PAW is used, but no pawarr argument provided.' |
| 3653 |
++ return |
| 3654 |
++ end if |
| 3655 |
++ if (mix%n_atom > 0 .and. (.not. associated(mix%dtn_pc) .or. & |
| 3656 |
++ & .not. associated(mix%xred))) then |
| 3657 |
++ errid = AB7_ERROR_MIXING_ARG |
| 3658 |
++ write(errmess, '(a,a,a,a)' )ch10,& |
| 3659 |
++ & ' ab7_mixing_eval: ERROR -',ch10,& |
| 3660 |
++ & ' Moving atoms is used, but no xred or dtn_pc attributes provided.' |
| 3661 |
++ return |
| 3662 |
++ end if |
| 3663 |
++ if ((present(fnrm) .or. present(fdot) .or. present(user_data)) .and. & |
| 3664 |
++ & .not. (present(fnrm) .and. present(fdot) .and. present(user_data))) then |
| 3665 |
++ errid = AB7_ERROR_MIXING_ARG |
| 3666 |
++ write(errmess, '(a,a,a,a)' )ch10,& |
| 3667 |
++ & ' ab7_mixing_eval: ERROR -',ch10,& |
| 3668 |
++ & ' Passing optional norm and dot product routines without user_data argument.' |
| 3669 |
++ return |
| 3670 |
++ end if |
| 3671 |
++ errid = AB7_NO_ERROR |
| 3672 |
++ |
| 3673 |
++ ! Miscellaneous |
| 3674 |
++ moveAtm = 0 |
| 3675 |
++ if (mix%n_atom > 0) moveAtm = 1 |
| 3676 |
++ initialized = 1 |
| 3677 |
++ if (present(reset)) then |
| 3678 |
++ if (reset) initialized = 0 |
| 3679 |
++ end if |
| 3680 |
++ isecur_ = 0 |
| 3681 |
++ if (present(isecur)) isecur_ = isecur |
| 3682 |
++ usepaw = 0 |
| 3683 |
++ if (mix%n_pawmix > 0) usepaw = 1 |
| 3684 |
++ pawoptmix_ = 0 |
| 3685 |
++ if (present(pawopt)) pawoptmix_ = pawopt |
| 3686 |
++ response_ = 0 |
| 3687 |
++ if (present(response)) response_ = response |
| 3688 |
++ if (present(pawarr)) then |
| 3689 |
++ pawarr_ => pawarr |
| 3690 |
++ else |
| 3691 |
++ allocate(pawarr_(1), stat = i_stat) |
| 3692 |
++ call memocc(i_stat, pawarr_, 'pawarr_', subname) |
| 3693 |
++ end if |
| 3694 |
++ |
| 3695 |
++ ! Norm and dot products. |
| 3696 |
++ if (.not. present(user_data)) then |
| 3697 |
++ user_data_(1) = 0 |
| 3698 |
++ if (mpi_summarize) user_data_(1) = 1 |
| 3699 |
++ user_data_(2) = mpi_comm |
| 3700 |
++ end if |
| 3701 |
++ |
| 3702 |
++ ! Do the mixing. |
| 3703 |
++ resnrm_ = 0.d0 |
| 3704 |
++ if (mix%iscf == AB7_MIXING_EIG) then |
| 3705 |
++ ! This routine compute the eigenvalues of the SCF operator |
| 3706 |
++ call scfeig(istep, mix%space * mix%nfft, mix%nspden, & |
| 3707 |
++ & mix%f_fftgr(:,:,mix%i_vrespc(1)), arr, & |
| 3708 |
++ & mix%f_fftgr(:,:,1), mix%f_fftgr(:,:,4:5), errid, errmess) |
| 3709 |
++ else if (mix%iscf == AB7_MIXING_SIMPLE .or. & |
| 3710 |
++ & mix%iscf == AB7_MIXING_ANDERSON .or. & |
| 3711 |
++ & mix%iscf == AB7_MIXING_ANDERSON_2 .or. & |
| 3712 |
++ & mix%iscf == AB7_MIXING_PULAY) then |
| 3713 |
++ if (present(user_data)) then |
| 3714 |
++ call scfopt(mix%space, mix%f_fftgr,mix%f_paw,mix%iscf,istep,& |
| 3715 |
++ & mix%i_vrespc,mix%i_vtrial, mix%nfft,mix%n_pawmix,mix%nspden, & |
| 3716 |
++ & mix%n_fftgr,mix%n_index,mix%kind,pawoptmix_,usepaw,pawarr_, & |
| 3717 |
++ & resnrm_, arr, fnrm, fdot, user_data, errid, errmess) |
| 3718 |
++ else |
| 3719 |
++ call scfopt(mix%space, mix%f_fftgr,mix%f_paw,mix%iscf,istep,& |
| 3720 |
++ & mix%i_vrespc,mix%i_vtrial, mix%nfft,mix%n_pawmix,mix%nspden, & |
| 3721 |
++ & mix%n_fftgr,mix%n_index,mix%kind,pawoptmix_,usepaw,pawarr_, & |
| 3722 |
++ & resnrm_, arr, fnrm_default, fdot_default, user_data_, errid, errmess) |
| 3723 |
++ end if |
| 3724 |
++ ! Change atomic positions |
| 3725 |
++ if((istep==1 .or. mix%iscf==AB7_MIXING_SIMPLE) .and. mix%n_atom > 0)then |
| 3726 |
++ ! GAF: 2009-06-03 |
| 3727 |
++ ! Apparently there are not reason |
| 3728 |
++ ! to restrict iscf=2 for ionmov=5 |
| 3729 |
++ mix%xred(:,:) = mix%xred(:,:) + mix%dtn_pc(:,:) |
| 3730 |
++ end if |
| 3731 |
++ else if (mix%iscf == AB7_MIXING_CG_ENERGY .or. & |
| 3732 |
++ & mix%iscf == AB7_MIXING_CG_ENERGY_2) then |
| 3733 |
++ ! Optimize next vtrial using an algorithm based |
| 3734 |
++ ! on the conjugate gradient minimization of etotal |
| 3735 |
++ if (.not. present(etotal) .or. .not. present(potden)) then |
| 3736 |
++ errid = AB7_ERROR_MIXING_ARG |
| 3737 |
++ write(errmess, '(a,a,a,a)' )ch10,& |
| 3738 |
++ & ' ab7_mixing_eval: ERROR -',ch10,& |
| 3739 |
++ & ' Arguments etotal or potden are missing for CG on energy methods.' |
| 3740 |
++ return |
| 3741 |
++ end if |
| 3742 |
++ if (mix%n_atom == 0) then |
| 3743 |
++ allocate(mix%xred(3,0), stat = i_stat) |
| 3744 |
++ call memocc(i_stat, mix%xred, 'mix%xred', subname) |
| 3745 |
++ allocate(mix%dtn_pc(3,0), stat = i_stat) |
| 3746 |
++ call memocc(i_stat, mix%dtn_pc, 'mix%dtn_pc', subname) |
| 3747 |
++ end if |
| 3748 |
++ if (present(user_data)) then |
| 3749 |
++ call scfcge(mix%space,dbl_nnsclo,mix%dtn_pc,etotal,mix%f_atm,& |
| 3750 |
++ & mix%f_fftgr,initialized,mix%iscf,isecur_,istep,& |
| 3751 |
++ & mix%i_rhor,mix%i_vresid,mix%i_vrespc,moveAtm,& |
| 3752 |
++ & mix%n_atom,mix%nfft,nfftot,& |
| 3753 |
++ & mix%nspden,mix%n_fftgr,mix%n_index,mix%kind,& |
| 3754 |
++ & response_,potden,ucvol,arr,mix%xred, & |
| 3755 |
++ & fnrm, fdot, user_data, errid, errmess) |
| 3756 |
++ else |
| 3757 |
++ call scfcge(mix%space,dbl_nnsclo,mix%dtn_pc,etotal,mix%f_atm,& |
| 3758 |
++ & mix%f_fftgr,initialized,mix%iscf,isecur_,istep,& |
| 3759 |
++ & mix%i_rhor,mix%i_vresid,mix%i_vrespc,moveAtm,& |
| 3760 |
++ & mix%n_atom,mix%nfft,nfftot,& |
| 3761 |
++ & mix%nspden,mix%n_fftgr,mix%n_index,mix%kind,& |
| 3762 |
++ & response_,potden,ucvol,arr,mix%xred, fnrm_default, & |
| 3763 |
++ & fdotn_default, user_data_, errid, errmess) |
| 3764 |
++ end if |
| 3765 |
++ if (mix%n_atom == 0) then |
| 3766 |
++ i_all = -product(shape(mix%xred))*kind(mix%xred) |
| 3767 |
++ deallocate(mix%xred, stat = i_stat) |
| 3768 |
++ call memocc(i_stat, i_all, 'mix%xred', subname) |
| 3769 |
++ i_all = -product(shape(mix%dtn_pc))*kind(mix%dtn_pc) |
| 3770 |
++ deallocate(mix%dtn_pc, stat = i_stat) |
| 3771 |
++ call memocc(i_stat, i_all, 'mix%dtn_pc', subname) |
| 3772 |
++ end if |
| 3773 |
++ if (dbl_nnsclo == 1) errid = AB7_ERROR_MIXING_INC_NNSLOOP |
| 3774 |
++ end if |
| 3775 |
++ |
| 3776 |
++ if (present(resnrm)) resnrm = resnrm_ |
| 3777 |
++ if (.not. present(pawarr)) then |
| 3778 |
++ i_all = -product(shape(pawarr_))*kind(pawarr_) |
| 3779 |
++ deallocate(pawarr_, stat = i_stat) |
| 3780 |
++ call memocc(i_stat, i_all, 'pawarr_', subname) |
| 3781 |
++ end if |
| 3782 |
++ end subroutine ab7_mixing_eval |
| 3783 |
++ |
| 3784 |
++ subroutine ab7_mixing_deallocate(mix) |
| 3785 |
++ implicit none |
| 3786 |
++ |
| 3787 |
++ type(ab7_mixing_object), intent(inout) :: mix |
| 3788 |
++ |
| 3789 |
++ integer :: i_all, i_stat |
| 3790 |
++ character(len = *), parameter :: subname = "ab7_mixing_deallocate" |
| 3791 |
++ |
| 3792 |
++ if (associated(mix%i_rhor)) then |
| 3793 |
++ i_all = -product(shape(mix%i_rhor))*kind(mix%i_rhor) |
| 3794 |
++ deallocate(mix%i_rhor, stat = i_stat) |
| 3795 |
++ call memocc(i_stat, i_all, 'mix%i_rhor', subname) |
| 3796 |
++ end if |
| 3797 |
++ if (associated(mix%i_vtrial)) then |
| 3798 |
++ i_all = -product(shape(mix%i_vtrial))*kind(mix%i_vtrial) |
| 3799 |
++ deallocate(mix%i_vtrial, stat = i_stat) |
| 3800 |
++ call memocc(i_stat, i_all, 'mix%i_vtrial', subname) |
| 3801 |
++ end if |
| 3802 |
++ if (associated(mix%i_vresid)) then |
| 3803 |
++ i_all = -product(shape(mix%i_vresid))*kind(mix%i_vresid) |
| 3804 |
++ deallocate(mix%i_vresid, stat = i_stat) |
| 3805 |
++ call memocc(i_stat, i_all, 'mix%i_vresid', subname) |
| 3806 |
++ end if |
| 3807 |
++ if (associated(mix%i_vrespc)) then |
| 3808 |
++ i_all = -product(shape(mix%i_vrespc))*kind(mix%i_vrespc) |
| 3809 |
++ deallocate(mix%i_vrespc, stat = i_stat) |
| 3810 |
++ call memocc(i_stat, i_all, 'mix%i_vrespc', subname) |
| 3811 |
++ end if |
| 3812 |
++ if (associated(mix%f_fftgr)) then |
| 3813 |
++ i_all = -product(shape(mix%f_fftgr))*kind(mix%f_fftgr) |
| 3814 |
++ deallocate(mix%f_fftgr, stat = i_stat) |
| 3815 |
++ call memocc(i_stat, i_all, 'mix%f_fftgr', subname) |
| 3816 |
++ end if |
| 3817 |
++ if (associated(mix%f_paw)) then |
| 3818 |
++ i_all = -product(shape(mix%f_paw))*kind(mix%f_paw) |
| 3819 |
++ deallocate(mix%f_paw, stat = i_stat) |
| 3820 |
++ call memocc(i_stat, i_all, 'mix%f_paw', subname) |
| 3821 |
++ end if |
| 3822 |
++ if (associated(mix%f_atm)) then |
| 3823 |
++ i_all = -product(shape(mix%f_atm))*kind(mix%f_atm) |
| 3824 |
++ deallocate(mix%f_atm, stat = i_stat) |
| 3825 |
++ call memocc(i_stat, i_all, 'mix%f_atm', subname) |
| 3826 |
++ end if |
| 3827 |
++ |
| 3828 |
++ call nullify_(mix) |
| 3829 |
++ end subroutine ab7_mixing_deallocate |
| 3830 |
++ |
| 3831 |
++ function fnrm_default(x,cplex,nfft,nspden,opt_denpot,user_data) |
| 3832 |
++ integer, intent(in) :: cplex,nfft,nspden,opt_denpot |
| 3833 |
++ double precision, intent(in) :: x(*) |
| 3834 |
++ integer, intent(in) :: user_data(:) |
| 3835 |
++ |
| 3836 |
++ double precision :: fnrm_default |
| 3837 |
++ real(dp) :: resid_new(1) |
| 3838 |
++ |
| 3839 |
++ call sqnormm_v(cplex,1,user_data(2),(user_data(1) /= 0),1,& |
| 3840 |
++ & nfft,resid_new,1,nspden,opt_denpot,x) |
| 3841 |
++ fnrm_default = resid_new(1) |
| 3842 |
++ end function fnrm_default |
| 3843 |
++ |
| 3844 |
++ function fdot_default(x,y,cplex,nfft,nspden,opt_denpot,user_data) |
| 3845 |
++ integer, intent(in) :: cplex,nfft,nspden,opt_denpot |
| 3846 |
++ double precision, intent(in) :: x(*), y(*) |
| 3847 |
++ integer, intent(in) :: user_data(:) |
| 3848 |
++ |
| 3849 |
++ double precision :: fdot_default |
| 3850 |
++ real(dp) :: prod_resid(1) |
| 3851 |
++ |
| 3852 |
++ call dotprodm_v(cplex,1,prod_resid,1,1,user_data(2),(user_data(1) /= 0),1,1,& |
| 3853 |
++ & nfft,1,1,nspden,opt_denpot,x,y) |
| 3854 |
++ fdot_default = prod_resid(1) |
| 3855 |
++ end function fdot_default |
| 3856 |
++ |
| 3857 |
++ function fdotn_default(x,y,cplex,nfft,nspden,opt_denpot,user_data) |
| 3858 |
++ integer, intent(in) :: cplex,nfft,nspden,opt_denpot |
| 3859 |
++ double precision, intent(in) :: x(*), y(*) |
| 3860 |
++ integer, intent(in) :: user_data(:) |
| 3861 |
++ |
| 3862 |
++ double precision :: fdotn_default |
| 3863 |
++ real(dp) :: prod_resid(1,1,1) |
| 3864 |
++ |
| 3865 |
++ call dotprodm_vn(cplex,1,x,prod_resid,1,1,user_data(2),(user_data(1) /= 0),1,1,& |
| 3866 |
++ & 1,nfft,1,nspden,y) |
| 3867 |
++ fdotn_default = prod_resid(1,1,1) |
| 3868 |
++ end function fdotn_default |
| 3869 |
++ end module m_ab7_mixing |
| 3870 |
+diff -urN bigdft-abi-1.0.4.old/libABINIT/src/56_mixing/scfcge.F90 bigdft-abi-1.0.4.new/libABINIT/src/56_mixing/scfcge.F90 |
| 3871 |
+--- bigdft-abi-1.0.4.old/libABINIT/src/56_mixing/scfcge.F90 2012-07-09 16:43:33.000000000 +0200 |
| 3872 |
++++ bigdft-abi-1.0.4.new/libABINIT/src/56_mixing/scfcge.F90 2013-06-11 16:51:00.000000000 +0200 |
| 3873 |
+@@ -182,7 +182,7 @@ |
| 3874 |
+ !DEBUG |
| 3875 |
+ !write(6,*)' scfcge : enter ' |
| 3876 |
+ !ENDDEBUG |
| 3877 |
+- errid = AB6_NO_ERROR |
| 3878 |
++ errid = AB7_NO_ERROR |
| 3879 |
+ dbl_nnsclo = 0 |
| 3880 |
+ |
| 3881 |
+ !reduction gives the level of reduction of the error in |
| 3882 |
+@@ -318,7 +318,7 @@ |
| 3883 |
+ & d2edv2_new,d2edv2_old,d2edv2_predict,& |
| 3884 |
+ & etotal,etotal_old,etotal_predict,& |
| 3885 |
+ & lambda_new,lambda_old,lambda_predict,errid_,message) |
| 3886 |
+- if (errid_ /= AB6_NO_ERROR) then |
| 3887 |
++ if (errid_ /= AB7_NO_ERROR) then |
| 3888 |
+ call wrtout(std_out,message,'COLL') |
| 3889 |
+ end if |
| 3890 |
+ |
| 3891 |
+@@ -388,7 +388,7 @@ |
| 3892 |
+ & (abs(lambda_predict)<0.005_dp*lambda_adapt .and. iscf==6).or. & |
| 3893 |
+ & ilinmin==mlinmin ) )then |
| 3894 |
+ if(number_of_restart>12)then |
| 3895 |
+- errid = AB6_ERROR_MIXING_CONVERGENCE |
| 3896 |
++ errid = AB7_ERROR_MIXING_CONVERGENCE |
| 3897 |
+ write(errmess, '(a,a,a,a,a,i3,a,a,a,a,a)' ) ch10,& |
| 3898 |
+ & ' scfcge : ERROR -',ch10,& |
| 3899 |
+ & ' Potential-based CG line minimization not',& |
| 3900 |
+@@ -572,7 +572,7 @@ |
| 3901 |
+ & d2edv2_new,d2edv2_old,d2edv2_predict,& |
| 3902 |
+ & etotal,etotal_old,etotal_predict,& |
| 3903 |
+ & lambda_new,lambda_old,lambda_predict,errid_,message) |
| 3904 |
+- if (errid_ /= AB6_NO_ERROR) then |
| 3905 |
++ if (errid_ /= AB7_NO_ERROR) then |
| 3906 |
+ call wrtout(std_out,message,'COLL') |
| 3907 |
+ end if |
| 3908 |
+ lambda_predict2=0.0_dp |
| 3909 |
+@@ -836,7 +836,7 @@ |
| 3910 |
+ ! End of choice between initialisation or more developed |
| 3911 |
+ ! parts of the CG algorithm |
| 3912 |
+ else |
| 3913 |
+- errid = AB6_ERROR_MIXING_ARG |
| 3914 |
++ errid = AB7_ERROR_MIXING_ARG |
| 3915 |
+ write(errmess, '(a,a,a,a)' ) ch10,& |
| 3916 |
+ & ' scfcge : BUG ',ch10,& |
| 3917 |
+ & ' You should not be here ! ' |
| 3918 |
+diff -urN bigdft-abi-1.0.4.old/libABINIT/src/56_mixing/scfeig.F90 bigdft-abi-1.0.4.new/libABINIT/src/56_mixing/scfeig.F90 |
| 3919 |
+--- bigdft-abi-1.0.4.old/libABINIT/src/56_mixing/scfeig.F90 2012-07-09 16:43:33.000000000 +0200 |
| 3920 |
++++ bigdft-abi-1.0.4.new/libABINIT/src/56_mixing/scfeig.F90 2013-06-11 16:51:00.000000000 +0200 |
| 3921 |
+@@ -71,10 +71,10 @@ |
| 3922 |
+ |
| 3923 |
+ ! ************************************************************************* |
| 3924 |
+ |
| 3925 |
+- errid = AB6_NO_ERROR |
| 3926 |
++ errid = AB7_NO_ERROR |
| 3927 |
+ |
| 3928 |
+ if(nspden==4)then |
| 3929 |
+- errid = AB6_ERROR_MIXING_ARG |
| 3930 |
++ errid = AB7_ERROR_MIXING_ARG |
| 3931 |
+ write(errmess, *) ' scfeig : does not work yet for nspden=4' |
| 3932 |
+ return |
| 3933 |
+ end if |
| 3934 |
+@@ -103,7 +103,7 @@ |
| 3935 |
+ & ' scfeig : initial PC_residual square =',resid_old |
| 3936 |
+ call wrtout(std_out,message,'COLL') |
| 3937 |
+ if(resid_old>1.0d-8)then |
| 3938 |
+- errid = AB6_ERROR_MIXING_ARG |
| 3939 |
++ errid = AB7_ERROR_MIXING_ARG |
| 3940 |
+ write(errmess,'(a,a,a,a,a,a,a,a,a,a)') ch10,& |
| 3941 |
+ & ' scfeig : ERROR -',ch10,& |
| 3942 |
+ & ' This value is not good enough to allow',ch10,& |
| 3943 |
+diff -urN bigdft-abi-1.0.4.old/libABINIT/src/56_mixing/scfopt.F90 bigdft-abi-1.0.4.new/libABINIT/src/56_mixing/scfopt.F90 |
| 3944 |
+--- bigdft-abi-1.0.4.old/libABINIT/src/56_mixing/scfopt.F90 2012-07-09 16:43:33.000000000 +0200 |
| 3945 |
++++ bigdft-abi-1.0.4.new/libABINIT/src/56_mixing/scfopt.F90 2013-06-11 16:51:00.000000000 +0200 |
| 3946 |
+@@ -136,7 +136,7 @@ |
| 3947 |
+ !DEBUG |
| 3948 |
+ !write(6,*)' scfopt : enter ; istep,iscf ',istep,iscf |
| 3949 |
+ !ENDDEBUG |
| 3950 |
+- errid = AB6_NO_ERROR |
| 3951 |
++ errid = AB7_NO_ERROR |
| 3952 |
+ |
| 3953 |
+ i_vstore=i_vtrial(1) |
| 3954 |
+ if (iscf==4) i_vstore=i_vtrial(2) |
| 3955 |
+@@ -322,7 +322,7 @@ |
| 3956 |
+ call wrtout(std_out,message,'COLL') |
| 3957 |
+ |
| 3958 |
+ if (npulay>npulaymax) then |
| 3959 |
+- errid = AB6_ERROR_MIXING_CONVERGENCE |
| 3960 |
++ errid = AB7_ERROR_MIXING_CONVERGENCE |
| 3961 |
+ write(errmess, '(4a)' ) ch10,& |
| 3962 |
+ & ' scfopt : ERROR - ',ch10,& |
| 3963 |
+ & ' Too much iterations required for Pulay algorithm (<50) !' |
| 3964 |
+diff -urN bigdft-abi-1.0.4.old/libABINIT/src/56_recipspace/m_ab6_kpoints.F90 bigdft-abi-1.0.4.new/libABINIT/src/56_recipspace/m_ab6_kpoints.F90 |
| 3965 |
+--- bigdft-abi-1.0.4.old/libABINIT/src/56_recipspace/m_ab6_kpoints.F90 2012-07-09 16:43:33.000000000 +0200 |
| 3966 |
++++ bigdft-abi-1.0.4.new/libABINIT/src/56_recipspace/m_ab6_kpoints.F90 1970-01-01 01:00:00.000000000 +0100 |
| 3967 |
+@@ -1,281 +0,0 @@ |
| 3968 |
+-!* * Fortran90 source file * |
| 3969 |
+-!* |
| 3970 |
+-!* Copyright (C) 2008-2011 ABINIT Group (Damien Caliste) |
| 3971 |
+-!* All rights reserved. |
| 3972 |
+-!* |
| 3973 |
+-!* This file is part of the ABINIT software package. For license information, |
| 3974 |
+-!* please see the COPYING file in the top-level directory of the ABINIT source |
| 3975 |
+-!* distribution. |
| 3976 |
+-!* |
| 3977 |
+-!* |
| 3978 |
+- |
| 3979 |
+-#if defined HAVE_CONFIG_H |
| 3980 |
+-#include "config.inc" |
| 3981 |
+-#endif |
| 3982 |
+- |
| 3983 |
+-module m_ab6_kpoints |
| 3984 |
+- |
| 3985 |
+- use defs_basis |
| 3986 |
+- use m_ab6_symmetry |
| 3987 |
+- |
| 3988 |
+- implicit none |
| 3989 |
+- |
| 3990 |
+- private |
| 3991 |
+- |
| 3992 |
+- logical, private, parameter :: AB_DBG = .false. |
| 3993 |
+- |
| 3994 |
+- public :: kpoints_get_irreductible_zone |
| 3995 |
+- |
| 3996 |
+- public :: kpoints_get_mp_k_grid |
| 3997 |
+- public :: kpoints_get_auto_k_grid |
| 3998 |
+- |
| 3999 |
+- public :: kpoints_binding_mp_k_1 |
| 4000 |
+- public :: kpoints_binding_mp_k_2 |
| 4001 |
+- public :: kpoints_binding_auto_k_1 |
| 4002 |
+- public :: kpoints_binding_auto_k_2 |
| 4003 |
+- |
| 4004 |
+-contains |
| 4005 |
+- |
| 4006 |
+- subroutine kpoints_get_irreductible_zone(irrzon, phnons, & |
| 4007 |
+- & n1, n2, n3, nsppol, nspden, symid, errno) |
| 4008 |
+- |
| 4009 |
+- |
| 4010 |
+-!This section has been created automatically by the script Abilint (TD). |
| 4011 |
+-!Do not modify the following lines by hand. |
| 4012 |
+- use interfaces_56_recipspace |
| 4013 |
+-!End of the abilint section |
| 4014 |
+- |
| 4015 |
+- integer, intent(in) :: symid |
| 4016 |
+- integer, intent(in) :: n1, n2, n3, nsppol, nspden |
| 4017 |
+- integer, intent(out) :: irrzon(n1*n2*n3,2,(nspden/nsppol)-3*(nspden/4)) |
| 4018 |
+- real(dp), intent(out) :: phnons(2,n1*n2*n3,(nspden/nsppol)-3*(nspden/4)) |
| 4019 |
+- integer, intent(out) :: errno |
| 4020 |
+- |
| 4021 |
+- type(symmetry_type), pointer :: sym |
| 4022 |
+- |
| 4023 |
+- if (AB_DBG) write(std_err,*) "AB kpoints: call get irreductible zone." |
| 4024 |
+- |
| 4025 |
+- errno = AB6_NO_ERROR |
| 4026 |
+- call symmetry_get_from_id(sym, symid, errno) |
| 4027 |
+- if (errno /= AB6_NO_ERROR) return |
| 4028 |
+- |
| 4029 |
+- if (sym%withSpin /= nspden) then |
| 4030 |
+- errno = AB6_ERROR_ARG |
| 4031 |
+- return |
| 4032 |
+- end if |
| 4033 |
+- |
| 4034 |
+- call irrzg(irrzon, nspden, nsppol, sym%nSym, n1, n2, n3, phnons, & |
| 4035 |
+- & sym%symAfm, sym%sym, sym%transNon) |
| 4036 |
+- end subroutine kpoints_get_irreductible_zone |
| 4037 |
+- |
| 4038 |
+- |
| 4039 |
+- |
| 4040 |
+- subroutine kpoints_binding_mp_k_1(symid, nkpt, ngkpt, & |
| 4041 |
+- & kptrlatt, kptrlen, nshiftk, shiftk, errno) |
| 4042 |
+- |
| 4043 |
+- |
| 4044 |
+-!This section has been created automatically by the script Abilint (TD). |
| 4045 |
+-!Do not modify the following lines by hand. |
| 4046 |
+- use interfaces_56_recipspace |
| 4047 |
+-!End of the abilint section |
| 4048 |
+- |
| 4049 |
+- integer, intent(in) :: symid |
| 4050 |
+- integer, intent(out) :: errno |
| 4051 |
+- integer, intent(in) :: ngkpt(3) |
| 4052 |
+- integer, intent(inout) :: nshiftk |
| 4053 |
+- real(dp), intent(inout) :: shiftk(3, 8) |
| 4054 |
+- real(dp), intent(out) :: kptrlen |
| 4055 |
+- integer, intent(out) :: kptrlatt(3,3) |
| 4056 |
+- integer, intent(out) :: nkpt |
| 4057 |
+- |
| 4058 |
+- type(symmetry_type), pointer :: sym |
| 4059 |
+- real(dp) :: kpt(3,1), wkpt(1) |
| 4060 |
+- |
| 4061 |
+- if (AB_DBG) write(std_err,*) "AB symmetry: call get k grid1." |
| 4062 |
+- |
| 4063 |
+- errno = AB6_NO_ERROR |
| 4064 |
+- call symmetry_get_from_id(sym, symid, errno) |
| 4065 |
+- if (errno /= AB6_NO_ERROR) return |
| 4066 |
+- |
| 4067 |
+- ! First, compute the number of kpoints |
| 4068 |
+- kptrlatt(:,:) = 0 |
| 4069 |
+- kptrlatt(1,1) = ngkpt(1) |
| 4070 |
+- kptrlatt(2,2) = ngkpt(2) |
| 4071 |
+- kptrlatt(3,3) = ngkpt(3) |
| 4072 |
+- kptrlen = 20. |
| 4073 |
+- |
| 4074 |
+- call getkgrid(6, 1, kpt, 1, kptrlatt, kptrlen, & |
| 4075 |
+- & AB6_MAX_SYMMETRIES, 0, nkpt, nshiftk, sym%nSym, & |
| 4076 |
+- & sym%rprimd, shiftk, sym%symAfm, sym%sym, & |
| 4077 |
+- & sym%vacuum, wkpt) |
| 4078 |
+- end subroutine kpoints_binding_mp_k_1 |
| 4079 |
+- |
| 4080 |
+- subroutine kpoints_binding_mp_k_2(symid, nkpt, kpt, wkpt, & |
| 4081 |
+- & kptrlatt, kptrlen, nshiftk, shiftk, errno) |
| 4082 |
+- |
| 4083 |
+- |
| 4084 |
+-!This section has been created automatically by the script Abilint (TD). |
| 4085 |
+-!Do not modify the following lines by hand. |
| 4086 |
+- use interfaces_56_recipspace |
| 4087 |
+-!End of the abilint section |
| 4088 |
+- |
| 4089 |
+- integer, intent(in) :: symid |
| 4090 |
+- integer, intent(out) :: errno |
| 4091 |
+- integer, intent(inout) :: nshiftk |
| 4092 |
+- real(dp), intent(inout) :: shiftk(3, 8) |
| 4093 |
+- integer, intent(in) :: nkpt |
| 4094 |
+- real(dp), intent(out) :: kpt(3,nkpt), wkpt(nkpt) |
| 4095 |
+- real(dp), intent(inout) :: kptrlen |
| 4096 |
+- integer, intent(inout) :: kptrlatt(3,3) |
| 4097 |
+- |
| 4098 |
+- type(symmetry_type), pointer :: sym |
| 4099 |
+- integer :: nkpt_ |
| 4100 |
+- |
| 4101 |
+- if (AB_DBG) write(std_err,*) "AB symmetry: call get k grid2." |
| 4102 |
+- |
| 4103 |
+- errno = AB6_NO_ERROR |
| 4104 |
+- call symmetry_get_from_id(sym, symid, errno) |
| 4105 |
+- if (errno /= AB6_NO_ERROR) return |
| 4106 |
+- |
| 4107 |
+- ! Then, we call it again to get the actual values for the k points. |
| 4108 |
+- call getkgrid(6, 1, kpt, 1, kptrlatt, kptrlen, & |
| 4109 |
+- & AB6_MAX_SYMMETRIES, nkpt, nkpt_, nshiftk, sym%nSym, & |
| 4110 |
+- & sym%rprimd, shiftk, sym%symAfm, sym%sym, & |
| 4111 |
+- & sym%vacuum, wkpt) |
| 4112 |
+- end subroutine kpoints_binding_mp_k_2 |
| 4113 |
+- |
| 4114 |
+- |
| 4115 |
+- subroutine kpoints_get_mp_k_grid(symid, nkpt, kpt, wkpt, & |
| 4116 |
+- & ngkpt, nshiftk, shiftk, errno) |
| 4117 |
+- |
| 4118 |
+- integer, intent(in) :: symid |
| 4119 |
+- integer, intent(out) :: errno |
| 4120 |
+- integer, intent(in) :: ngkpt(3) |
| 4121 |
+- integer, intent(in) :: nshiftk |
| 4122 |
+- real(dp), intent(in) :: shiftk(3, nshiftk) |
| 4123 |
+- integer, intent(out) :: nkpt |
| 4124 |
+- real(dp), pointer :: kpt(:,:), wkpt(:) |
| 4125 |
+- |
| 4126 |
+- real(dp) :: kptrlen |
| 4127 |
+- integer :: kptrlatt(3,3) |
| 4128 |
+- integer :: nshiftk_ |
| 4129 |
+- real(dp) :: shiftk_(3, 8) |
| 4130 |
+- |
| 4131 |
+- if (AB_DBG) write(std_err,*) "AB symmetry: call get k grid." |
| 4132 |
+- |
| 4133 |
+- nshiftk_ = nshiftk |
| 4134 |
+- shiftk_(:,1:nshiftk_) = shiftk(:,:) |
| 4135 |
+- |
| 4136 |
+- call kpoints_binding_mp_k_1(symid, nkpt, ngkpt, kptrlatt, kptrlen, & |
| 4137 |
+- & nshiftk_, shiftk_, errno) |
| 4138 |
+- if (errno /= AB6_NO_ERROR) return |
| 4139 |
+- allocate(kpt(3, nkpt)) |
| 4140 |
+- allocate(wkpt(nkpt)) |
| 4141 |
+- call kpoints_binding_mp_k_2(symid, nkpt, kpt, wkpt, & |
| 4142 |
+- & kptrlatt, kptrlen, nshiftk_, shiftk_, errno) |
| 4143 |
+- end subroutine kpoints_get_mp_k_grid |
| 4144 |
+- |
| 4145 |
+- |
| 4146 |
+- |
| 4147 |
+- subroutine kpoints_binding_auto_k_1(symid, nkpt, kptrlatt, kptrlen, & |
| 4148 |
+- & nshiftk, shiftk, errno) |
| 4149 |
+- |
| 4150 |
+- |
| 4151 |
+-!This section has been created automatically by the script Abilint (TD). |
| 4152 |
+-!Do not modify the following lines by hand. |
| 4153 |
+- use interfaces_56_recipspace |
| 4154 |
+-!End of the abilint section |
| 4155 |
+- |
| 4156 |
+- integer, intent(in) :: symid |
| 4157 |
+- integer, intent(out) :: errno |
| 4158 |
+- integer, intent(out) :: nkpt |
| 4159 |
+- real(dp), intent(inout) :: kptrlen |
| 4160 |
+- integer, intent(out) :: nshiftk |
| 4161 |
+- real(dp), intent(out) :: shiftk(3, 8) |
| 4162 |
+- integer, intent(out) :: kptrlatt(3,3) |
| 4163 |
+- |
| 4164 |
+- type(symmetry_type), pointer :: sym |
| 4165 |
+- real(dp), allocatable :: kpt(:,:), wkpt(:) |
| 4166 |
+- |
| 4167 |
+- if (AB_DBG) write(std_err,*) "AB symmetry: call get auto k grid1." |
| 4168 |
+- |
| 4169 |
+- errno = AB6_NO_ERROR |
| 4170 |
+- call symmetry_get_from_id(sym, symid, errno) |
| 4171 |
+- if (errno /= AB6_NO_ERROR) return |
| 4172 |
+- |
| 4173 |
+- ! The parameters of the k lattice are not known, compute |
| 4174 |
+- ! kptrlatt, nshiftk, shiftk. |
| 4175 |
+- call testkgrid(sym%bravais,6,kptrlatt,kptrlen,& |
| 4176 |
+- & AB6_MAX_SYMMETRIES,nshiftk,sym%nSym,0,sym%rprimd,& |
| 4177 |
+- & shiftk,sym%symAfm,sym%sym,sym%vacuum) |
| 4178 |
+- if (AB_DBG) write(std_err,*) "AB symmetry: testkgrid -> kptrlatt=", kptrlatt |
| 4179 |
+- |
| 4180 |
+- call getkgrid(6, 1, kpt, 1, kptrlatt, kptrlen, & |
| 4181 |
+- & AB6_MAX_SYMMETRIES, 0, nkpt, nshiftk, sym%nSym, & |
| 4182 |
+- & sym%rprimd, shiftk, sym%symAfm, sym%sym, & |
| 4183 |
+- & sym%vacuum, wkpt) |
| 4184 |
+- if (AB_DBG) write(std_err,*) "AB symmetry: getkgrid -> nkpt=", nkpt |
| 4185 |
+- end subroutine kpoints_binding_auto_k_1 |
| 4186 |
+- |
| 4187 |
+- |
| 4188 |
+- subroutine kpoints_binding_auto_k_2(symid, nkpt, kpt, wkpt, kptrlatt, kptrlen, & |
| 4189 |
+- & nshiftk, shiftk, errno) |
| 4190 |
+- |
| 4191 |
+- |
| 4192 |
+-!This section has been created automatically by the script Abilint (TD). |
| 4193 |
+-!Do not modify the following lines by hand. |
| 4194 |
+- use interfaces_56_recipspace |
| 4195 |
+-!End of the abilint section |
| 4196 |
+- |
| 4197 |
+- integer, intent(in) :: symid |
| 4198 |
+- integer, intent(out) :: errno |
| 4199 |
+- integer, intent(in) :: nkpt |
| 4200 |
+- real(dp), intent(out) :: kpt(3,nkpt), wkpt(nkpt) |
| 4201 |
+- real(dp), intent(inout) :: kptrlen |
| 4202 |
+- integer, intent(inout) :: nshiftk |
| 4203 |
+- real(dp), intent(inout) :: shiftk(3, 8) |
| 4204 |
+- integer, intent(inout) :: kptrlatt(3,3) |
| 4205 |
+- |
| 4206 |
+- type(symmetry_type), pointer :: sym |
| 4207 |
+- integer :: nkpt_ |
| 4208 |
+- |
| 4209 |
+- if (AB_DBG) write(std_err,*) "AB symmetry: call get auto k grid2." |
| 4210 |
+- |
| 4211 |
+- errno = AB6_NO_ERROR |
| 4212 |
+- call symmetry_get_from_id(sym, symid, errno) |
| 4213 |
+- if (errno /= AB6_NO_ERROR) return |
| 4214 |
+- |
| 4215 |
+- ! Then, we call it again to get the actual values for the k points. |
| 4216 |
+- call getkgrid(6, 1, kpt, 1, kptrlatt, kptrlen, & |
| 4217 |
+- & AB6_MAX_SYMMETRIES, nkpt, nkpt_, nshiftk, sym%nSym, & |
| 4218 |
+- & sym%rprimd, shiftk, sym%symAfm, sym%sym, & |
| 4219 |
+- & sym%vacuum, wkpt) |
| 4220 |
+- end subroutine kpoints_binding_auto_k_2 |
| 4221 |
+- |
| 4222 |
+- subroutine kpoints_get_auto_k_grid(symid, nkpt, kpt, wkpt, & |
| 4223 |
+- & kptrlen, errno) |
| 4224 |
+- |
| 4225 |
+- integer, intent(in) :: symid |
| 4226 |
+- integer, intent(out) :: errno |
| 4227 |
+- integer, intent(out) :: nkpt |
| 4228 |
+- real(dp), intent(in) :: kptrlen |
| 4229 |
+- real(dp), pointer :: kpt(:,:), wkpt(:) |
| 4230 |
+- |
| 4231 |
+- real(dp) :: kptrlen_ |
| 4232 |
+- integer :: kptrlatt(3,3) |
| 4233 |
+- integer :: nshiftk |
| 4234 |
+- real(dp) :: shiftk(3, 8) |
| 4235 |
+- |
| 4236 |
+- if (AB_DBG) write(std_err,*) "AB symmetry: call get auto k grid." |
| 4237 |
+- |
| 4238 |
+- kptrlen_ = kptrlen |
| 4239 |
+- call kpoints_binding_auto_k_1(symid, nkpt, kptrlatt, kptrlen_, & |
| 4240 |
+- & nshiftk, shiftk, errno) |
| 4241 |
+- if (errno /= AB6_NO_ERROR) return |
| 4242 |
+- allocate(kpt(3, nkpt)) |
| 4243 |
+- allocate(wkpt(nkpt)) |
| 4244 |
+- call kpoints_binding_auto_k_2(symid, nkpt, kpt, wkpt, kptrlatt, kptrlen_, & |
| 4245 |
+- & nshiftk, shiftk, errno) |
| 4246 |
+- end subroutine kpoints_get_auto_k_grid |
| 4247 |
+- |
| 4248 |
+-end module m_ab6_kpoints |
| 4249 |
+diff -urN bigdft-abi-1.0.4.old/libABINIT/src/56_recipspace/m_ab7_kpoints.F90 bigdft-abi-1.0.4.new/libABINIT/src/56_recipspace/m_ab7_kpoints.F90 |
| 4250 |
+--- bigdft-abi-1.0.4.old/libABINIT/src/56_recipspace/m_ab7_kpoints.F90 1970-01-01 01:00:00.000000000 +0100 |
| 4251 |
++++ bigdft-abi-1.0.4.new/libABINIT/src/56_recipspace/m_ab7_kpoints.F90 2013-06-11 16:51:00.000000000 +0200 |
| 4252 |
+@@ -0,0 +1,281 @@ |
| 4253 |
++!* * Fortran90 source file * |
| 4254 |
++!* |
| 4255 |
++!* Copyright (C) 2008-2011 ABINIT Group (Damien Caliste) |
| 4256 |
++!* All rights reserved. |
| 4257 |
++!* |
| 4258 |
++!* This file is part of the ABINIT software package. For license information, |
| 4259 |
++!* please see the COPYING file in the top-level directory of the ABINIT source |
| 4260 |
++!* distribution. |
| 4261 |
++!* |
| 4262 |
++!* |
| 4263 |
++ |
| 4264 |
++#if defined HAVE_CONFIG_H |
| 4265 |
++#include "config.inc" |
| 4266 |
++#endif |
| 4267 |
++ |
| 4268 |
++module m_ab7_kpoints |
| 4269 |
++ |
| 4270 |
++ use defs_basis |
| 4271 |
++ use m_ab7_symmetry |
| 4272 |
++ |
| 4273 |
++ implicit none |
| 4274 |
++ |
| 4275 |
++ private |
| 4276 |
++ |
| 4277 |
++ logical, private, parameter :: AB_DBG = .false. |
| 4278 |
++ |
| 4279 |
++ public :: kpoints_get_irreductible_zone |
| 4280 |
++ |
| 4281 |
++ public :: kpoints_get_mp_k_grid |
| 4282 |
++ public :: kpoints_get_auto_k_grid |
| 4283 |
++ |
| 4284 |
++ public :: kpoints_binding_mp_k_1 |
| 4285 |
++ public :: kpoints_binding_mp_k_2 |
| 4286 |
++ public :: kpoints_binding_auto_k_1 |
| 4287 |
++ public :: kpoints_binding_auto_k_2 |
| 4288 |
++ |
| 4289 |
++contains |
| 4290 |
++ |
| 4291 |
++ subroutine kpoints_get_irreductible_zone(irrzon, phnons, & |
| 4292 |
++ & n1, n2, n3, nsppol, nspden, symid, errno) |
| 4293 |
++ |
| 4294 |
++ |
| 4295 |
++!This section has been created automatically by the script Abilint (TD). |
| 4296 |
++!Do not modify the following lines by hand. |
| 4297 |
++ use interfaces_56_recipspace |
| 4298 |
++!End of the abilint section |
| 4299 |
++ |
| 4300 |
++ integer, intent(in) :: symid |
| 4301 |
++ integer, intent(in) :: n1, n2, n3, nsppol, nspden |
| 4302 |
++ integer, intent(out) :: irrzon(n1*n2*n3,2,(nspden/nsppol)-3*(nspden/4)) |
| 4303 |
++ real(dp), intent(out) :: phnons(2,n1*n2*n3,(nspden/nsppol)-3*(nspden/4)) |
| 4304 |
++ integer, intent(out) :: errno |
| 4305 |
++ |
| 4306 |
++ type(symmetry_type), pointer :: sym |
| 4307 |
++ |
| 4308 |
++ if (AB_DBG) write(std_err,*) "AB kpoints: call get irreductible zone." |
| 4309 |
++ |
| 4310 |
++ errno = AB7_NO_ERROR |
| 4311 |
++ call symmetry_get_from_id(sym, symid, errno) |
| 4312 |
++ if (errno /= AB7_NO_ERROR) return |
| 4313 |
++ |
| 4314 |
++ if (sym%withSpin /= nspden) then |
| 4315 |
++ errno = AB7_ERROR_ARG |
| 4316 |
++ return |
| 4317 |
++ end if |
| 4318 |
++ |
| 4319 |
++ call irrzg(irrzon, nspden, nsppol, sym%nSym, n1, n2, n3, phnons, & |
| 4320 |
++ & sym%symAfm, sym%sym, sym%transNon) |
| 4321 |
++ end subroutine kpoints_get_irreductible_zone |
| 4322 |
++ |
| 4323 |
++ |
| 4324 |
++ |
| 4325 |
++ subroutine kpoints_binding_mp_k_1(symid, nkpt, ngkpt, & |
| 4326 |
++ & kptrlatt, kptrlen, nshiftk, shiftk, errno) |
| 4327 |
++ |
| 4328 |
++ |
| 4329 |
++!This section has been created automatically by the script Abilint (TD). |
| 4330 |
++!Do not modify the following lines by hand. |
| 4331 |
++ use interfaces_56_recipspace |
| 4332 |
++!End of the abilint section |
| 4333 |
++ |
| 4334 |
++ integer, intent(in) :: symid |
| 4335 |
++ integer, intent(out) :: errno |
| 4336 |
++ integer, intent(in) :: ngkpt(3) |
| 4337 |
++ integer, intent(inout) :: nshiftk |
| 4338 |
++ real(dp), intent(inout) :: shiftk(3, 8) |
| 4339 |
++ real(dp), intent(out) :: kptrlen |
| 4340 |
++ integer, intent(out) :: kptrlatt(3,3) |
| 4341 |
++ integer, intent(out) :: nkpt |
| 4342 |
++ |
| 4343 |
++ type(symmetry_type), pointer :: sym |
| 4344 |
++ real(dp) :: kpt(3,1), wkpt(1) |
| 4345 |
++ |
| 4346 |
++ if (AB_DBG) write(std_err,*) "AB symmetry: call get k grid1." |
| 4347 |
++ |
| 4348 |
++ errno = AB7_NO_ERROR |
| 4349 |
++ call symmetry_get_from_id(sym, symid, errno) |
| 4350 |
++ if (errno /= AB7_NO_ERROR) return |
| 4351 |
++ |
| 4352 |
++ ! First, compute the number of kpoints |
| 4353 |
++ kptrlatt(:,:) = 0 |
| 4354 |
++ kptrlatt(1,1) = ngkpt(1) |
| 4355 |
++ kptrlatt(2,2) = ngkpt(2) |
| 4356 |
++ kptrlatt(3,3) = ngkpt(3) |
| 4357 |
++ kptrlen = 20. |
| 4358 |
++ |
| 4359 |
++ call getkgrid(6, 1, kpt, 1, kptrlatt, kptrlen, & |
| 4360 |
++ & AB7_MAX_SYMMETRIES, 0, nkpt, nshiftk, sym%nSym, & |
| 4361 |
++ & sym%rprimd, shiftk, sym%symAfm, sym%sym, & |
| 4362 |
++ & sym%vacuum, wkpt) |
| 4363 |
++ end subroutine kpoints_binding_mp_k_1 |
| 4364 |
++ |
| 4365 |
++ subroutine kpoints_binding_mp_k_2(symid, nkpt, kpt, wkpt, & |
| 4366 |
++ & kptrlatt, kptrlen, nshiftk, shiftk, errno) |
| 4367 |
++ |
| 4368 |
++ |
| 4369 |
++!This section has been created automatically by the script Abilint (TD). |
| 4370 |
++!Do not modify the following lines by hand. |
| 4371 |
++ use interfaces_56_recipspace |
| 4372 |
++!End of the abilint section |
| 4373 |
++ |
| 4374 |
++ integer, intent(in) :: symid |
| 4375 |
++ integer, intent(out) :: errno |
| 4376 |
++ integer, intent(inout) :: nshiftk |
| 4377 |
++ real(dp), intent(inout) :: shiftk(3, 8) |
| 4378 |
++ integer, intent(in) :: nkpt |
| 4379 |
++ real(dp), intent(out) :: kpt(3,nkpt), wkpt(nkpt) |
| 4380 |
++ real(dp), intent(inout) :: kptrlen |
| 4381 |
++ integer, intent(inout) :: kptrlatt(3,3) |
| 4382 |
++ |
| 4383 |
++ type(symmetry_type), pointer :: sym |
| 4384 |
++ integer :: nkpt_ |
| 4385 |
++ |
| 4386 |
++ if (AB_DBG) write(std_err,*) "AB symmetry: call get k grid2." |
| 4387 |
++ |
| 4388 |
++ errno = AB7_NO_ERROR |
| 4389 |
++ call symmetry_get_from_id(sym, symid, errno) |
| 4390 |
++ if (errno /= AB7_NO_ERROR) return |
| 4391 |
++ |
| 4392 |
++ ! Then, we call it again to get the actual values for the k points. |
| 4393 |
++ call getkgrid(6, 1, kpt, 1, kptrlatt, kptrlen, & |
| 4394 |
++ & AB7_MAX_SYMMETRIES, nkpt, nkpt_, nshiftk, sym%nSym, & |
| 4395 |
++ & sym%rprimd, shiftk, sym%symAfm, sym%sym, & |
| 4396 |
++ & sym%vacuum, wkpt) |
| 4397 |
++ end subroutine kpoints_binding_mp_k_2 |
| 4398 |
++ |
| 4399 |
++ |
| 4400 |
++ subroutine kpoints_get_mp_k_grid(symid, nkpt, kpt, wkpt, & |
| 4401 |
++ & ngkpt, nshiftk, shiftk, errno) |
| 4402 |
++ |
| 4403 |
++ integer, intent(in) :: symid |
| 4404 |
++ integer, intent(out) :: errno |
| 4405 |
++ integer, intent(in) :: ngkpt(3) |
| 4406 |
++ integer, intent(in) :: nshiftk |
| 4407 |
++ real(dp), intent(in) :: shiftk(3, nshiftk) |
| 4408 |
++ integer, intent(out) :: nkpt |
| 4409 |
++ real(dp), pointer :: kpt(:,:), wkpt(:) |
| 4410 |
++ |
| 4411 |
++ real(dp) :: kptrlen |
| 4412 |
++ integer :: kptrlatt(3,3) |
| 4413 |
++ integer :: nshiftk_ |
| 4414 |
++ real(dp) :: shiftk_(3, 8) |
| 4415 |
++ |
| 4416 |
++ if (AB_DBG) write(std_err,*) "AB symmetry: call get k grid." |
| 4417 |
++ |
| 4418 |
++ nshiftk_ = nshiftk |
| 4419 |
++ shiftk_(:,1:nshiftk_) = shiftk(:,:) |
| 4420 |
++ |
| 4421 |
++ call kpoints_binding_mp_k_1(symid, nkpt, ngkpt, kptrlatt, kptrlen, & |
| 4422 |
++ & nshiftk_, shiftk_, errno) |
| 4423 |
++ if (errno /= AB7_NO_ERROR) return |
| 4424 |
++ allocate(kpt(3, nkpt)) |
| 4425 |
++ allocate(wkpt(nkpt)) |
| 4426 |
++ call kpoints_binding_mp_k_2(symid, nkpt, kpt, wkpt, & |
| 4427 |
++ & kptrlatt, kptrlen, nshiftk_, shiftk_, errno) |
| 4428 |
++ end subroutine kpoints_get_mp_k_grid |
| 4429 |
++ |
| 4430 |
++ |
| 4431 |
++ |
| 4432 |
++ subroutine kpoints_binding_auto_k_1(symid, nkpt, kptrlatt, kptrlen, & |
| 4433 |
++ & nshiftk, shiftk, errno) |
| 4434 |
++ |
| 4435 |
++ |
| 4436 |
++!This section has been created automatically by the script Abilint (TD). |
| 4437 |
++!Do not modify the following lines by hand. |
| 4438 |
++ use interfaces_56_recipspace |
| 4439 |
++!End of the abilint section |
| 4440 |
++ |
| 4441 |
++ integer, intent(in) :: symid |
| 4442 |
++ integer, intent(out) :: errno |
| 4443 |
++ integer, intent(out) :: nkpt |
| 4444 |
++ real(dp), intent(inout) :: kptrlen |
| 4445 |
++ integer, intent(out) :: nshiftk |
| 4446 |
++ real(dp), intent(out) :: shiftk(3, 8) |
| 4447 |
++ integer, intent(out) :: kptrlatt(3,3) |
| 4448 |
++ |
| 4449 |
++ type(symmetry_type), pointer :: sym |
| 4450 |
++ real(dp), allocatable :: kpt(:,:), wkpt(:) |
| 4451 |
++ |
| 4452 |
++ if (AB_DBG) write(std_err,*) "AB symmetry: call get auto k grid1." |
| 4453 |
++ |
| 4454 |
++ errno = AB7_NO_ERROR |
| 4455 |
++ call symmetry_get_from_id(sym, symid, errno) |
| 4456 |
++ if (errno /= AB7_NO_ERROR) return |
| 4457 |
++ |
| 4458 |
++ ! The parameters of the k lattice are not known, compute |
| 4459 |
++ ! kptrlatt, nshiftk, shiftk. |
| 4460 |
++ call testkgrid(sym%bravais,6,kptrlatt,kptrlen,& |
| 4461 |
++ & AB7_MAX_SYMMETRIES,nshiftk,sym%nSym,0,sym%rprimd,& |
| 4462 |
++ & shiftk,sym%symAfm,sym%sym,sym%vacuum) |
| 4463 |
++ if (AB_DBG) write(std_err,*) "AB symmetry: testkgrid -> kptrlatt=", kptrlatt |
| 4464 |
++ |
| 4465 |
++ call getkgrid(6, 1, kpt, 1, kptrlatt, kptrlen, & |
| 4466 |
++ & AB7_MAX_SYMMETRIES, 0, nkpt, nshiftk, sym%nSym, & |
| 4467 |
++ & sym%rprimd, shiftk, sym%symAfm, sym%sym, & |
| 4468 |
++ & sym%vacuum, wkpt) |
| 4469 |
++ if (AB_DBG) write(std_err,*) "AB symmetry: getkgrid -> nkpt=", nkpt |
| 4470 |
++ end subroutine kpoints_binding_auto_k_1 |
| 4471 |
++ |
| 4472 |
++ |
| 4473 |
++ subroutine kpoints_binding_auto_k_2(symid, nkpt, kpt, wkpt, kptrlatt, kptrlen, & |
| 4474 |
++ & nshiftk, shiftk, errno) |
| 4475 |
++ |
| 4476 |
++ |
| 4477 |
++!This section has been created automatically by the script Abilint (TD). |
| 4478 |
++!Do not modify the following lines by hand. |
| 4479 |
++ use interfaces_56_recipspace |
| 4480 |
++!End of the abilint section |
| 4481 |
++ |
| 4482 |
++ integer, intent(in) :: symid |
| 4483 |
++ integer, intent(out) :: errno |
| 4484 |
++ integer, intent(in) :: nkpt |
| 4485 |
++ real(dp), intent(out) :: kpt(3,nkpt), wkpt(nkpt) |
| 4486 |
++ real(dp), intent(inout) :: kptrlen |
| 4487 |
++ integer, intent(inout) :: nshiftk |
| 4488 |
++ real(dp), intent(inout) :: shiftk(3, 8) |
| 4489 |
++ integer, intent(inout) :: kptrlatt(3,3) |
| 4490 |
++ |
| 4491 |
++ type(symmetry_type), pointer :: sym |
| 4492 |
++ integer :: nkpt_ |
| 4493 |
++ |
| 4494 |
++ if (AB_DBG) write(std_err,*) "AB symmetry: call get auto k grid2." |
| 4495 |
++ |
| 4496 |
++ errno = AB7_NO_ERROR |
| 4497 |
++ call symmetry_get_from_id(sym, symid, errno) |
| 4498 |
++ if (errno /= AB7_NO_ERROR) return |
| 4499 |
++ |
| 4500 |
++ ! Then, we call it again to get the actual values for the k points. |
| 4501 |
++ call getkgrid(6, 1, kpt, 1, kptrlatt, kptrlen, & |
| 4502 |
++ & AB7_MAX_SYMMETRIES, nkpt, nkpt_, nshiftk, sym%nSym, & |
| 4503 |
++ & sym%rprimd, shiftk, sym%symAfm, sym%sym, & |
| 4504 |
++ & sym%vacuum, wkpt) |
| 4505 |
++ end subroutine kpoints_binding_auto_k_2 |
| 4506 |
++ |
| 4507 |
++ subroutine kpoints_get_auto_k_grid(symid, nkpt, kpt, wkpt, & |
| 4508 |
++ & kptrlen, errno) |
| 4509 |
++ |
| 4510 |
++ integer, intent(in) :: symid |
| 4511 |
++ integer, intent(out) :: errno |
| 4512 |
++ integer, intent(out) :: nkpt |
| 4513 |
++ real(dp), intent(in) :: kptrlen |
| 4514 |
++ real(dp), pointer :: kpt(:,:), wkpt(:) |
| 4515 |
++ |
| 4516 |
++ real(dp) :: kptrlen_ |
| 4517 |
++ integer :: kptrlatt(3,3) |
| 4518 |
++ integer :: nshiftk |
| 4519 |
++ real(dp) :: shiftk(3, 8) |
| 4520 |
++ |
| 4521 |
++ if (AB_DBG) write(std_err,*) "AB symmetry: call get auto k grid." |
| 4522 |
++ |
| 4523 |
++ kptrlen_ = kptrlen |
| 4524 |
++ call kpoints_binding_auto_k_1(symid, nkpt, kptrlatt, kptrlen_, & |
| 4525 |
++ & nshiftk, shiftk, errno) |
| 4526 |
++ if (errno /= AB7_NO_ERROR) return |
| 4527 |
++ allocate(kpt(3, nkpt)) |
| 4528 |
++ allocate(wkpt(nkpt)) |
| 4529 |
++ call kpoints_binding_auto_k_2(symid, nkpt, kpt, wkpt, kptrlatt, kptrlen_, & |
| 4530 |
++ & nshiftk, shiftk, errno) |
| 4531 |
++ end subroutine kpoints_get_auto_k_grid |
| 4532 |
++ |
| 4533 |
++end module m_ab7_kpoints |
| 4534 |
+diff -urN bigdft-abi-1.0.4.old/libABINIT/src/72_geomoptim/ab6_moldyn.F90 bigdft-abi-1.0.4.new/libABINIT/src/72_geomoptim/ab6_moldyn.F90 |
| 4535 |
+--- bigdft-abi-1.0.4.old/libABINIT/src/72_geomoptim/ab6_moldyn.F90 2012-07-09 16:43:33.000000000 +0200 |
| 4536 |
++++ bigdft-abi-1.0.4.new/libABINIT/src/72_geomoptim/ab6_moldyn.F90 1970-01-01 01:00:00.000000000 +0100 |
| 4537 |
+@@ -1,42 +0,0 @@ |
| 4538 |
+-module ab6_moldyn |
| 4539 |
+- |
| 4540 |
+- use defs_basis |
| 4541 |
+- |
| 4542 |
+- implicit none |
| 4543 |
+- |
| 4544 |
+- interface |
| 4545 |
+- subroutine scfloop_main(acell, epot, fcart, grad, itime, me, natom, rprimd, xred) |
| 4546 |
+- use defs_basis |
| 4547 |
+- |
| 4548 |
+- integer, intent(in) :: natom, itime, me |
| 4549 |
+- real(dp), intent(out) :: epot |
| 4550 |
+- real(dp), intent(in) :: acell(3) |
| 4551 |
+- real(dp), intent(in) :: rprimd(3,3), xred(3,natom) |
| 4552 |
+- real(dp), intent(out) :: fcart(3, natom), grad(3, natom) |
| 4553 |
+- end subroutine scfloop_main |
| 4554 |
+- end interface |
| 4555 |
+- |
| 4556 |
+- interface |
| 4557 |
+- subroutine scfloop_output(acell, epot, ekin, fred, itime, me, natom, rprimd, vel, xred) |
| 4558 |
+- use defs_basis |
| 4559 |
+- |
| 4560 |
+- integer, intent(in) :: natom, itime, me |
| 4561 |
+- real(dp), intent(in) :: epot, ekin |
| 4562 |
+- real(dp), intent(in) :: acell(3) |
| 4563 |
+- real(dp), intent(in) :: rprimd(3,3), xred(3,natom) |
| 4564 |
+- real(dp), intent(in) :: fred(3, natom), vel(3, natom) |
| 4565 |
+- end subroutine scfloop_output |
| 4566 |
+- end interface |
| 4567 |
+- |
| 4568 |
+-contains |
| 4569 |
+- |
| 4570 |
+- include "velocity_verlet.F90" |
| 4571 |
+- include "quenched.F90" |
| 4572 |
+- include "langevin.F90" |
| 4573 |
+- include "nose.F90" |
| 4574 |
+- include "isokinetic.F90" |
| 4575 |
+- include "isotemp.F90" |
| 4576 |
+- include "isothermal.F90" |
| 4577 |
+- include "moldyn.F90" |
| 4578 |
+- |
| 4579 |
+-end module ab6_moldyn |
| 4580 |
+diff -urN bigdft-abi-1.0.4.old/libABINIT/src/72_geomoptim/ab7_moldyn.F90 bigdft-abi-1.0.4.new/libABINIT/src/72_geomoptim/ab7_moldyn.F90 |
| 4581 |
+--- bigdft-abi-1.0.4.old/libABINIT/src/72_geomoptim/ab7_moldyn.F90 1970-01-01 01:00:00.000000000 +0100 |
| 4582 |
++++ bigdft-abi-1.0.4.new/libABINIT/src/72_geomoptim/ab7_moldyn.F90 2013-06-11 16:51:00.000000000 +0200 |
| 4583 |
+@@ -0,0 +1,42 @@ |
| 4584 |
++module ab7_moldyn |
| 4585 |
++ |
| 4586 |
++ use defs_basis |
| 4587 |
++ |
| 4588 |
++ implicit none |
| 4589 |
++ |
| 4590 |
++ interface |
| 4591 |
++ subroutine scfloop_main(acell, epot, fcart, grad, itime, me, natom, rprimd, xred) |
| 4592 |
++ use defs_basis |
| 4593 |
++ |
| 4594 |
++ integer, intent(in) :: natom, itime, me |
| 4595 |
++ real(dp), intent(out) :: epot |
| 4596 |
++ real(dp), intent(in) :: acell(3) |
| 4597 |
++ real(dp), intent(in) :: rprimd(3,3), xred(3,natom) |
| 4598 |
++ real(dp), intent(out) :: fcart(3, natom), grad(3, natom) |
| 4599 |
++ end subroutine scfloop_main |
| 4600 |
++ end interface |
| 4601 |
++ |
| 4602 |
++ interface |
| 4603 |
++ subroutine scfloop_output(acell, epot, ekin, fred, itime, me, natom, rprimd, vel, xred) |
| 4604 |
++ use defs_basis |
| 4605 |
++ |
| 4606 |
++ integer, intent(in) :: natom, itime, me |
| 4607 |
++ real(dp), intent(in) :: epot, ekin |
| 4608 |
++ real(dp), intent(in) :: acell(3) |
| 4609 |
++ real(dp), intent(in) :: rprimd(3,3), xred(3,natom) |
| 4610 |
++ real(dp), intent(in) :: fred(3, natom), vel(3, natom) |
| 4611 |
++ end subroutine scfloop_output |
| 4612 |
++ end interface |
| 4613 |
++ |
| 4614 |
++contains |
| 4615 |
++ |
| 4616 |
++ include "velocity_verlet.F90" |
| 4617 |
++ include "quenched.F90" |
| 4618 |
++ include "langevin.F90" |
| 4619 |
++ include "nose.F90" |
| 4620 |
++ include "isokinetic.F90" |
| 4621 |
++ include "isotemp.F90" |
| 4622 |
++ include "isothermal.F90" |
| 4623 |
++ include "moldyn.F90" |
| 4624 |
++ |
| 4625 |
++end module ab7_moldyn |
| 4626 |
+diff -urN bigdft-abi-1.0.4.old/libABINIT/src/Makefile.am bigdft-abi-1.0.4.new/libABINIT/src/Makefile.am |
| 4627 |
+--- bigdft-abi-1.0.4.old/libABINIT/src/Makefile.am 2012-11-08 11:12:57.000000000 +0100 |
| 4628 |
++++ bigdft-abi-1.0.4.new/libABINIT/src/Makefile.am 2013-06-11 16:51:00.000000000 +0200 |
| 4629 |
+@@ -85,7 +85,7 @@ |
| 4630 |
+ 42_geometry/getspinrot.F90 \ |
| 4631 |
+ 42_geometry/gridgcart.F90 \ |
| 4632 |
+ 42_geometry/holocell.F90 \ |
| 4633 |
+- 42_geometry/m_ab6_symmetry.F90 \ |
| 4634 |
++ 42_geometry/m_ab7_symmetry.F90 \ |
| 4635 |
+ 42_geometry/metric.F90 \ |
| 4636 |
+ 42_geometry/mkrdim.F90 \ |
| 4637 |
+ 42_geometry/operat.F90 \ |
| 4638 |
+@@ -128,14 +128,14 @@ |
| 4639 |
+ 56_mixing/dotprodm_vn.F90 \ |
| 4640 |
+ 56_mixing/findminscf.F90 \ |
| 4641 |
+ 56_mixing/interfaces_56_mixing.F90 \ |
| 4642 |
+- 56_mixing/m_ab6_mixing.F90 \ |
| 4643 |
++ 56_mixing/m_ab7_mixing.F90 \ |
| 4644 |
+ 56_mixing/scfcge.F90 \ |
| 4645 |
+ 56_mixing/scfeig.F90 \ |
| 4646 |
+ 56_mixing/scfopt.F90 \ |
| 4647 |
+ 56_mixing/sqnormm_v.F90 \ |
| 4648 |
+ 56_recipspace/interfaces_56_recipspace.F90 \ |
| 4649 |
+ 56_recipspace/irrzg.F90 \ |
| 4650 |
+- 56_recipspace/m_ab6_kpoints.F90 \ |
| 4651 |
++ 56_recipspace/m_ab7_kpoints.F90 \ |
| 4652 |
+ 56_recipspace/getkgrid.F90 \ |
| 4653 |
+ 56_recipspace/smpbz.F90 \ |
| 4654 |
+ 56_recipspace/symkpt.F90 \ |
| 4655 |
+@@ -159,7 +159,7 @@ |
| 4656 |
+ 67_common/ewald2.F90 \ |
| 4657 |
+ 67_common/fconv.F90 \ |
| 4658 |
+ 67_common/prtxvf.F90 \ |
| 4659 |
+- 72_geomoptim/ab6_moldyn.F90 \ |
| 4660 |
++ 72_geomoptim/ab7_moldyn.F90 \ |
| 4661 |
+ 72_geomoptim/xfpack.F90 |
| 4662 |
+ |
| 4663 |
+ CLEANFILES = mpif.h *.@MODULE_EXT@ |
| 4664 |
+diff -urN bigdft-abi-1.0.4.old/libABINIT/src/Makefile.in bigdft-abi-1.0.4.new/libABINIT/src/Makefile.in |
| 4665 |
+--- bigdft-abi-1.0.4.old/libABINIT/src/Makefile.in 2013-01-28 14:39:34.000000000 +0100 |
| 4666 |
++++ bigdft-abi-1.0.4.new/libABINIT/src/Makefile.in 2013-06-11 16:51:00.000000000 +0200 |
| 4667 |
+@@ -91,7 +91,7 @@ |
| 4668 |
+ gensymshub4.$(OBJEXT) gensymshub.$(OBJEXT) \ |
| 4669 |
+ gensymspgr.$(OBJEXT) getptgroupma.$(OBJEXT) \ |
| 4670 |
+ getspinrot.$(OBJEXT) gridgcart.$(OBJEXT) holocell.$(OBJEXT) \ |
| 4671 |
+- m_ab6_symmetry.$(OBJEXT) metric.$(OBJEXT) mkrdim.$(OBJEXT) \ |
| 4672 |
++ m_ab7_symmetry.$(OBJEXT) metric.$(OBJEXT) mkrdim.$(OBJEXT) \ |
| 4673 |
+ operat.$(OBJEXT) prtspgroup.$(OBJEXT) ptgmadata.$(OBJEXT) \ |
| 4674 |
+ smallprim.$(OBJEXT) spgdata.$(OBJEXT) strainsym.$(OBJEXT) \ |
| 4675 |
+ strconv.$(OBJEXT) stresssym.$(OBJEXT) sym2cart.$(OBJEXT) \ |
| 4676 |
+@@ -106,10 +106,10 @@ |
| 4677 |
+ symzat.$(OBJEXT) xredxcart.$(OBJEXT) defs_abitypes.$(OBJEXT) \ |
| 4678 |
+ aprxdr.$(OBJEXT) dotprodm_v.$(OBJEXT) dotprodm_vn.$(OBJEXT) \ |
| 4679 |
+ findminscf.$(OBJEXT) interfaces_56_mixing.$(OBJEXT) \ |
| 4680 |
+- m_ab6_mixing.$(OBJEXT) scfcge.$(OBJEXT) scfeig.$(OBJEXT) \ |
| 4681 |
++ m_ab7_mixing.$(OBJEXT) scfcge.$(OBJEXT) scfeig.$(OBJEXT) \ |
| 4682 |
+ scfopt.$(OBJEXT) sqnormm_v.$(OBJEXT) \ |
| 4683 |
+ interfaces_56_recipspace.$(OBJEXT) irrzg.$(OBJEXT) \ |
| 4684 |
+- m_ab6_kpoints.$(OBJEXT) getkgrid.$(OBJEXT) smpbz.$(OBJEXT) \ |
| 4685 |
++ m_ab7_kpoints.$(OBJEXT) getkgrid.$(OBJEXT) smpbz.$(OBJEXT) \ |
| 4686 |
+ symkpt.$(OBJEXT) testkgrid.$(OBJEXT) \ |
| 4687 |
+ interfaces_56_xc.$(OBJEXT) drivexc.$(OBJEXT) invcb.$(OBJEXT) \ |
| 4688 |
+ mkdenpos.$(OBJEXT) m_libxc_functionals.$(OBJEXT) \ |
| 4689 |
+@@ -117,7 +117,7 @@ |
| 4690 |
+ xclb.$(OBJEXT) xcpbe.$(OBJEXT) xcpzca.$(OBJEXT) \ |
| 4691 |
+ xcspol.$(OBJEXT) xctetr.$(OBJEXT) xcwign.$(OBJEXT) \ |
| 4692 |
+ xcxalp.$(OBJEXT) ewald.$(OBJEXT) ewald2.$(OBJEXT) \ |
| 4693 |
+- fconv.$(OBJEXT) prtxvf.$(OBJEXT) ab6_moldyn.$(OBJEXT) \ |
| 4694 |
++ fconv.$(OBJEXT) prtxvf.$(OBJEXT) ab7_moldyn.$(OBJEXT) \ |
| 4695 |
+ xfpack.$(OBJEXT) |
| 4696 |
+ libabinit_a_OBJECTS = $(am_libabinit_a_OBJECTS) |
| 4697 |
+ DEFAULT_INCLUDES = -I.@am__isrc@ -I$(top_builddir) |
| 4698 |
+@@ -352,7 +352,7 @@ |
| 4699 |
+ 42_geometry/getspinrot.F90 \ |
| 4700 |
+ 42_geometry/gridgcart.F90 \ |
| 4701 |
+ 42_geometry/holocell.F90 \ |
| 4702 |
+- 42_geometry/m_ab6_symmetry.F90 \ |
| 4703 |
++ 42_geometry/m_ab7_symmetry.F90 \ |
| 4704 |
+ 42_geometry/metric.F90 \ |
| 4705 |
+ 42_geometry/mkrdim.F90 \ |
| 4706 |
+ 42_geometry/operat.F90 \ |
| 4707 |
+@@ -395,14 +395,14 @@ |
| 4708 |
+ 56_mixing/dotprodm_vn.F90 \ |
| 4709 |
+ 56_mixing/findminscf.F90 \ |
| 4710 |
+ 56_mixing/interfaces_56_mixing.F90 \ |
| 4711 |
+- 56_mixing/m_ab6_mixing.F90 \ |
| 4712 |
++ 56_mixing/m_ab7_mixing.F90 \ |
| 4713 |
+ 56_mixing/scfcge.F90 \ |
| 4714 |
+ 56_mixing/scfeig.F90 \ |
| 4715 |
+ 56_mixing/scfopt.F90 \ |
| 4716 |
+ 56_mixing/sqnormm_v.F90 \ |
| 4717 |
+ 56_recipspace/interfaces_56_recipspace.F90 \ |
| 4718 |
+ 56_recipspace/irrzg.F90 \ |
| 4719 |
+- 56_recipspace/m_ab6_kpoints.F90 \ |
| 4720 |
++ 56_recipspace/m_ab7_kpoints.F90 \ |
| 4721 |
+ 56_recipspace/getkgrid.F90 \ |
| 4722 |
+ 56_recipspace/smpbz.F90 \ |
| 4723 |
+ 56_recipspace/symkpt.F90 \ |
| 4724 |
+@@ -426,7 +426,7 @@ |
| 4725 |
+ 67_common/ewald2.F90 \ |
| 4726 |
+ 67_common/fconv.F90 \ |
| 4727 |
+ 67_common/prtxvf.F90 \ |
| 4728 |
+- 72_geomoptim/ab6_moldyn.F90 \ |
| 4729 |
++ 72_geomoptim/ab7_moldyn.F90 \ |
| 4730 |
+ 72_geomoptim/xfpack.F90 |
| 4731 |
+ |
| 4732 |
+ CLEANFILES = mpif.h *.@MODULE_EXT@ |
| 4733 |
+@@ -633,8 +633,8 @@ |
| 4734 |
+ holocell.obj: 42_geometry/holocell.F90 |
| 4735 |
+ $(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o holocell.obj `if test -f '42_geometry/holocell.F90'; then $(CYGPATH_W) '42_geometry/holocell.F90'; else $(CYGPATH_W) '$(srcdir)/42_geometry/holocell.F90'; fi` |
| 4736 |
+ |
| 4737 |
+-m_ab6_symmetry.obj: 42_geometry/m_ab6_symmetry.F90 |
| 4738 |
+- $(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o m_ab6_symmetry.obj `if test -f '42_geometry/m_ab6_symmetry.F90'; then $(CYGPATH_W) '42_geometry/m_ab6_symmetry.F90'; else $(CYGPATH_W) '$(srcdir)/42_geometry/m_ab6_symmetry.F90'; fi` |
| 4739 |
++m_ab7_symmetry.obj: 42_geometry/m_ab7_symmetry.F90 |
| 4740 |
++ $(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o m_ab7_symmetry.obj `if test -f '42_geometry/m_ab7_symmetry.F90'; then $(CYGPATH_W) '42_geometry/m_ab7_symmetry.F90'; else $(CYGPATH_W) '$(srcdir)/42_geometry/m_ab7_symmetry.F90'; fi` |
| 4741 |
+ |
| 4742 |
+ metric.obj: 42_geometry/metric.F90 |
| 4743 |
+ $(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o metric.obj `if test -f '42_geometry/metric.F90'; then $(CYGPATH_W) '42_geometry/metric.F90'; else $(CYGPATH_W) '$(srcdir)/42_geometry/metric.F90'; fi` |
| 4744 |
+@@ -762,8 +762,8 @@ |
| 4745 |
+ interfaces_56_mixing.obj: 56_mixing/interfaces_56_mixing.F90 |
| 4746 |
+ $(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o interfaces_56_mixing.obj `if test -f '56_mixing/interfaces_56_mixing.F90'; then $(CYGPATH_W) '56_mixing/interfaces_56_mixing.F90'; else $(CYGPATH_W) '$(srcdir)/56_mixing/interfaces_56_mixing.F90'; fi` |
| 4747 |
+ |
| 4748 |
+-m_ab6_mixing.obj: 56_mixing/m_ab6_mixing.F90 |
| 4749 |
+- $(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o m_ab6_mixing.obj `if test -f '56_mixing/m_ab6_mixing.F90'; then $(CYGPATH_W) '56_mixing/m_ab6_mixing.F90'; else $(CYGPATH_W) '$(srcdir)/56_mixing/m_ab6_mixing.F90'; fi` |
| 4750 |
++m_ab7_mixing.obj: 56_mixing/m_ab7_mixing.F90 |
| 4751 |
++ $(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o m_ab7_mixing.obj `if test -f '56_mixing/m_ab7_mixing.F90'; then $(CYGPATH_W) '56_mixing/m_ab7_mixing.F90'; else $(CYGPATH_W) '$(srcdir)/56_mixing/m_ab7_mixing.F90'; fi` |
| 4752 |
+ |
| 4753 |
+ scfcge.obj: 56_mixing/scfcge.F90 |
| 4754 |
+ $(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o scfcge.obj `if test -f '56_mixing/scfcge.F90'; then $(CYGPATH_W) '56_mixing/scfcge.F90'; else $(CYGPATH_W) '$(srcdir)/56_mixing/scfcge.F90'; fi` |
| 4755 |
+@@ -783,8 +783,8 @@ |
| 4756 |
+ irrzg.obj: 56_recipspace/irrzg.F90 |
| 4757 |
+ $(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o irrzg.obj `if test -f '56_recipspace/irrzg.F90'; then $(CYGPATH_W) '56_recipspace/irrzg.F90'; else $(CYGPATH_W) '$(srcdir)/56_recipspace/irrzg.F90'; fi` |
| 4758 |
+ |
| 4759 |
+-m_ab6_kpoints.obj: 56_recipspace/m_ab6_kpoints.F90 |
| 4760 |
+- $(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o m_ab6_kpoints.obj `if test -f '56_recipspace/m_ab6_kpoints.F90'; then $(CYGPATH_W) '56_recipspace/m_ab6_kpoints.F90'; else $(CYGPATH_W) '$(srcdir)/56_recipspace/m_ab6_kpoints.F90'; fi` |
| 4761 |
++m_ab7_kpoints.obj: 56_recipspace/m_ab7_kpoints.F90 |
| 4762 |
++ $(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o m_ab7_kpoints.obj `if test -f '56_recipspace/m_ab7_kpoints.F90'; then $(CYGPATH_W) '56_recipspace/m_ab7_kpoints.F90'; else $(CYGPATH_W) '$(srcdir)/56_recipspace/m_ab7_kpoints.F90'; fi` |
| 4763 |
+ |
| 4764 |
+ getkgrid.obj: 56_recipspace/getkgrid.F90 |
| 4765 |
+ $(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o getkgrid.obj `if test -f '56_recipspace/getkgrid.F90'; then $(CYGPATH_W) '56_recipspace/getkgrid.F90'; else $(CYGPATH_W) '$(srcdir)/56_recipspace/getkgrid.F90'; fi` |
| 4766 |
+@@ -855,8 +855,8 @@ |
| 4767 |
+ prtxvf.obj: 67_common/prtxvf.F90 |
| 4768 |
+ $(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o prtxvf.obj `if test -f '67_common/prtxvf.F90'; then $(CYGPATH_W) '67_common/prtxvf.F90'; else $(CYGPATH_W) '$(srcdir)/67_common/prtxvf.F90'; fi` |
| 4769 |
+ |
| 4770 |
+-ab6_moldyn.obj: 72_geomoptim/ab6_moldyn.F90 |
| 4771 |
+- $(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o ab6_moldyn.obj `if test -f '72_geomoptim/ab6_moldyn.F90'; then $(CYGPATH_W) '72_geomoptim/ab6_moldyn.F90'; else $(CYGPATH_W) '$(srcdir)/72_geomoptim/ab6_moldyn.F90'; fi` |
| 4772 |
++ab7_moldyn.obj: 72_geomoptim/ab7_moldyn.F90 |
| 4773 |
++ $(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o ab7_moldyn.obj `if test -f '72_geomoptim/ab7_moldyn.F90'; then $(CYGPATH_W) '72_geomoptim/ab7_moldyn.F90'; else $(CYGPATH_W) '$(srcdir)/72_geomoptim/ab7_moldyn.F90'; fi` |
| 4774 |
+ |
| 4775 |
+ xfpack.obj: 72_geomoptim/xfpack.F90 |
| 4776 |
+ $(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o xfpack.obj `if test -f '72_geomoptim/xfpack.F90'; then $(CYGPATH_W) '72_geomoptim/xfpack.F90'; else $(CYGPATH_W) '$(srcdir)/72_geomoptim/xfpack.F90'; fi` |
| 4777 |
+@@ -1268,11 +1268,11 @@ |
| 4778 |
+ interfaces_42_geometry.o |
| 4779 |
+ $(PPFCCOMPILE) -c -o symptgroup.o `test -f '42_geometry/symptgroup.F90' || echo '$(srcdir)/'`42_geometry/symptgroup.F90 |
| 4780 |
+ |
| 4781 |
+-m_ab6_symmetry.o: 42_geometry/m_ab6_symmetry.F90 \ |
| 4782 |
++m_ab7_symmetry.o: 42_geometry/m_ab7_symmetry.F90 \ |
| 4783 |
+ defs_basis.o \ |
| 4784 |
+ interfaces_32_util.o \ |
| 4785 |
+ interfaces_42_geometry.o |
| 4786 |
+- $(PPFCCOMPILE) -c -o m_ab6_symmetry.o `test -f '42_geometry/m_ab6_symmetry.F90' || echo '$(srcdir)/'`42_geometry/m_ab6_symmetry.F90 |
| 4787 |
++ $(PPFCCOMPILE) -c -o m_ab7_symmetry.o `test -f '42_geometry/m_ab7_symmetry.F90' || echo '$(srcdir)/'`42_geometry/m_ab7_symmetry.F90 |
| 4788 |
+ |
| 4789 |
+ symchk.o: 42_geometry/symchk.F90 \ |
| 4790 |
+ defs_basis.o |
| 4791 |
+@@ -1498,11 +1498,11 @@ |
| 4792 |
+ interfaces_56_recipspace.o |
| 4793 |
+ $(PPFCCOMPILE) -c -o getkgrid.o `test -f '56_recipspace/getkgrid.F90' || echo '$(srcdir)/'`56_recipspace/getkgrid.F90 |
| 4794 |
+ |
| 4795 |
+-m_ab6_kpoints.o: 56_recipspace/m_ab6_kpoints.F90 \ |
| 4796 |
++m_ab7_kpoints.o: 56_recipspace/m_ab7_kpoints.F90 \ |
| 4797 |
+ defs_basis.o \ |
| 4798 |
+ interfaces_56_recipspace.o \ |
| 4799 |
+- m_ab6_symmetry.o |
| 4800 |
+- $(PPFCCOMPILE) -c -o m_ab6_kpoints.o `test -f '56_recipspace/m_ab6_kpoints.F90' || echo '$(srcdir)/'`56_recipspace/m_ab6_kpoints.F90 |
| 4801 |
++ m_ab7_symmetry.o |
| 4802 |
++ $(PPFCCOMPILE) -c -o m_ab7_kpoints.o `test -f '56_recipspace/m_ab7_kpoints.F90' || echo '$(srcdir)/'`56_recipspace/m_ab7_kpoints.F90 |
| 4803 |
+ |
| 4804 |
+ interfaces_56_recipspace.o: 56_recipspace/interfaces_56_recipspace.F90 \ |
| 4805 |
+ defs_abitypes.o \ |
| 4806 |
+@@ -1647,7 +1647,7 @@ |
| 4807 |
+ defs_datatypes.o |
| 4808 |
+ $(PPFCCOMPILE) -c -o moldyn.o `test -f '72_geomoptim/moldyn.F90' || echo '$(srcdir)/'`72_geomoptim/moldyn.F90 |
| 4809 |
+ |
| 4810 |
+-ab6_moldyn.o: 72_geomoptim/ab6_moldyn.F90 \ |
| 4811 |
++ab7_moldyn.o: 72_geomoptim/ab7_moldyn.F90 \ |
| 4812 |
+ defs_basis.o \ |
| 4813 |
+ defs_basis.o \ |
| 4814 |
+ 72_geomoptim/isokinetic.F90 \ |
| 4815 |
+@@ -1669,7 +1669,7 @@ |
| 4816 |
+ 72_geomoptim/quenched.F90 \ |
| 4817 |
+ defs_basis.o \ |
| 4818 |
+ 72_geomoptim/velocity_verlet.F90 |
| 4819 |
+- $(PPFCCOMPILE) -c -o ab6_moldyn.o `test -f '72_geomoptim/ab6_moldyn.F90' || echo '$(srcdir)/'`72_geomoptim/ab6_moldyn.F90 |
| 4820 |
++ $(PPFCCOMPILE) -c -o ab7_moldyn.o `test -f '72_geomoptim/ab7_moldyn.F90' || echo '$(srcdir)/'`72_geomoptim/ab7_moldyn.F90 |
| 4821 |
+ |
| 4822 |
+ velocity_verlet.o: 72_geomoptim/velocity_verlet.F90 \ |
| 4823 |
+ defs_basis.o |
| 4824 |
+@@ -1768,12 +1768,12 @@ |
| 4825 |
+ interfaces_14_hidewrite.o |
| 4826 |
+ $(PPFCCOMPILE) -c -o scfeig.o `test -f '56_mixing/scfeig.F90' || echo '$(srcdir)/'`56_mixing/scfeig.F90 |
| 4827 |
+ |
| 4828 |
+-m_ab6_mixing.o: 56_mixing/m_ab6_mixing.F90 \ |
| 4829 |
++m_ab7_mixing.o: 56_mixing/m_ab7_mixing.F90 \ |
| 4830 |
+ defs_basis.o \ |
| 4831 |
+ interfaces_18_timing.o \ |
| 4832 |
+ interfaces_56_mixing.o \ |
| 4833 |
+ m_profiling.o |
| 4834 |
+- $(PPFCCOMPILE) -c -o m_ab6_mixing.o `test -f '56_mixing/m_ab6_mixing.F90' || echo '$(srcdir)/'`56_mixing/m_ab6_mixing.F90 |
| 4835 |
++ $(PPFCCOMPILE) -c -o m_ab7_mixing.o `test -f '56_mixing/m_ab7_mixing.F90' || echo '$(srcdir)/'`56_mixing/m_ab7_mixing.F90 |
| 4836 |
+ |
| 4837 |
+ dotprodm_vn.o: 56_mixing/dotprodm_vn.F90 \ |
| 4838 |
+ defs_abitypes.o \ |
| 4839 |
+diff -urN bigdft-abi-1.0.4.old/libABINIT/src/deps bigdft-abi-1.0.4.new/libABINIT/src/deps |
| 4840 |
+--- bigdft-abi-1.0.4.old/libABINIT/src/deps 2012-11-08 11:13:29.000000000 +0100 |
| 4841 |
++++ bigdft-abi-1.0.4.new/libABINIT/src/deps 2013-06-11 16:51:00.000000000 +0200 |
| 4842 |
+@@ -194,11 +194,11 @@ |
| 4843 |
+ interfaces_42_geometry.o |
| 4844 |
+ $(PPFCCOMPILE) -c -o symptgroup.o `test -f '42_geometry/symptgroup.F90' || echo '$(srcdir)/'`42_geometry/symptgroup.F90 |
| 4845 |
+ |
| 4846 |
+-m_ab6_symmetry.o: 42_geometry/m_ab6_symmetry.F90 \ |
| 4847 |
++m_ab7_symmetry.o: 42_geometry/m_ab7_symmetry.F90 \ |
| 4848 |
+ defs_basis.o \ |
| 4849 |
+ interfaces_32_util.o \ |
| 4850 |
+ interfaces_42_geometry.o |
| 4851 |
+- $(PPFCCOMPILE) -c -o m_ab6_symmetry.o `test -f '42_geometry/m_ab6_symmetry.F90' || echo '$(srcdir)/'`42_geometry/m_ab6_symmetry.F90 |
| 4852 |
++ $(PPFCCOMPILE) -c -o m_ab7_symmetry.o `test -f '42_geometry/m_ab7_symmetry.F90' || echo '$(srcdir)/'`42_geometry/m_ab7_symmetry.F90 |
| 4853 |
+ |
| 4854 |
+ symchk.o: 42_geometry/symchk.F90 \ |
| 4855 |
+ defs_basis.o |
| 4856 |
+@@ -424,11 +424,11 @@ |
| 4857 |
+ interfaces_56_recipspace.o |
| 4858 |
+ $(PPFCCOMPILE) -c -o getkgrid.o `test -f '56_recipspace/getkgrid.F90' || echo '$(srcdir)/'`56_recipspace/getkgrid.F90 |
| 4859 |
+ |
| 4860 |
+-m_ab6_kpoints.o: 56_recipspace/m_ab6_kpoints.F90 \ |
| 4861 |
++m_ab7_kpoints.o: 56_recipspace/m_ab7_kpoints.F90 \ |
| 4862 |
+ defs_basis.o \ |
| 4863 |
+ interfaces_56_recipspace.o \ |
| 4864 |
+- m_ab6_symmetry.o |
| 4865 |
+- $(PPFCCOMPILE) -c -o m_ab6_kpoints.o `test -f '56_recipspace/m_ab6_kpoints.F90' || echo '$(srcdir)/'`56_recipspace/m_ab6_kpoints.F90 |
| 4866 |
++ m_ab7_symmetry.o |
| 4867 |
++ $(PPFCCOMPILE) -c -o m_ab7_kpoints.o `test -f '56_recipspace/m_ab7_kpoints.F90' || echo '$(srcdir)/'`56_recipspace/m_ab7_kpoints.F90 |
| 4868 |
+ |
| 4869 |
+ interfaces_56_recipspace.o: 56_recipspace/interfaces_56_recipspace.F90 \ |
| 4870 |
+ defs_abitypes.o \ |
| 4871 |
+@@ -573,7 +573,7 @@ |
| 4872 |
+ defs_datatypes.o |
| 4873 |
+ $(PPFCCOMPILE) -c -o moldyn.o `test -f '72_geomoptim/moldyn.F90' || echo '$(srcdir)/'`72_geomoptim/moldyn.F90 |
| 4874 |
+ |
| 4875 |
+-ab6_moldyn.o: 72_geomoptim/ab6_moldyn.F90 \ |
| 4876 |
++ab7_moldyn.o: 72_geomoptim/ab7_moldyn.F90 \ |
| 4877 |
+ defs_basis.o \ |
| 4878 |
+ defs_basis.o \ |
| 4879 |
+ 72_geomoptim/isokinetic.F90 \ |
| 4880 |
+@@ -595,7 +595,7 @@ |
| 4881 |
+ 72_geomoptim/quenched.F90 \ |
| 4882 |
+ defs_basis.o \ |
| 4883 |
+ 72_geomoptim/velocity_verlet.F90 |
| 4884 |
+- $(PPFCCOMPILE) -c -o ab6_moldyn.o `test -f '72_geomoptim/ab6_moldyn.F90' || echo '$(srcdir)/'`72_geomoptim/ab6_moldyn.F90 |
| 4885 |
++ $(PPFCCOMPILE) -c -o ab7_moldyn.o `test -f '72_geomoptim/ab7_moldyn.F90' || echo '$(srcdir)/'`72_geomoptim/ab7_moldyn.F90 |
| 4886 |
+ |
| 4887 |
+ velocity_verlet.o: 72_geomoptim/velocity_verlet.F90 \ |
| 4888 |
+ defs_basis.o |
| 4889 |
+@@ -694,12 +694,12 @@ |
| 4890 |
+ interfaces_14_hidewrite.o |
| 4891 |
+ $(PPFCCOMPILE) -c -o scfeig.o `test -f '56_mixing/scfeig.F90' || echo '$(srcdir)/'`56_mixing/scfeig.F90 |
| 4892 |
+ |
| 4893 |
+-m_ab6_mixing.o: 56_mixing/m_ab6_mixing.F90 \ |
| 4894 |
++m_ab7_mixing.o: 56_mixing/m_ab7_mixing.F90 \ |
| 4895 |
+ defs_basis.o \ |
| 4896 |
+ interfaces_18_timing.o \ |
| 4897 |
+ interfaces_56_mixing.o \ |
| 4898 |
+ m_profiling.o |
| 4899 |
+- $(PPFCCOMPILE) -c -o m_ab6_mixing.o `test -f '56_mixing/m_ab6_mixing.F90' || echo '$(srcdir)/'`56_mixing/m_ab6_mixing.F90 |
| 4900 |
++ $(PPFCCOMPILE) -c -o m_ab7_mixing.o `test -f '56_mixing/m_ab7_mixing.F90' || echo '$(srcdir)/'`56_mixing/m_ab7_mixing.F90 |
| 4901 |
+ |
| 4902 |
+ dotprodm_vn.o: 56_mixing/dotprodm_vn.F90 \ |
| 4903 |
+ defs_abitypes.o \ |
| 4904 |
+diff -urN bigdft-abi-1.0.4.old/src/abscalc.f90 bigdft-abi-1.0.4.new/src/abscalc.f90 |
| 4905 |
+--- bigdft-abi-1.0.4.old/src/abscalc.f90 2012-07-09 16:43:33.000000000 +0200 |
| 4906 |
++++ bigdft-abi-1.0.4.new/src/abscalc.f90 2013-06-11 16:51:00.000000000 +0200 |
| 4907 |
+@@ -13,7 +13,7 @@ |
| 4908 |
+ use module_base |
| 4909 |
+ use module_types |
| 4910 |
+ use module_interfaces |
| 4911 |
+- use m_ab6_symmetry |
| 4912 |
++ use m_ab7_symmetry |
| 4913 |
+ ! use minimization, only: parameterminimization |
| 4914 |
+ |
| 4915 |
+ implicit none |
| 4916 |
+@@ -323,9 +323,9 @@ |
| 4917 |
+ use module_xc |
| 4918 |
+ use vdwcorrection |
| 4919 |
+ use esatto |
| 4920 |
+- use m_ab6_symmetry |
| 4921 |
+- use m_ab6_mixing |
| 4922 |
+- use m_ab6_kpoints |
| 4923 |
++ use m_ab7_symmetry |
| 4924 |
++ use m_ab7_mixing |
| 4925 |
++ use m_ab7_kpoints |
| 4926 |
+ implicit none |
| 4927 |
+ integer, intent(in) :: nproc,iproc |
| 4928 |
+ real(gp), intent(inout) :: hx_old,hy_old,hz_old |
| 4929 |
+diff -urN bigdft-abi-1.0.4.old/src/cluster.f90 bigdft-abi-1.0.4.new/src/cluster.f90 |
| 4930 |
+--- bigdft-abi-1.0.4.old/src/cluster.f90 2012-11-29 11:18:04.000000000 +0100 |
| 4931 |
++++ bigdft-abi-1.0.4.new/src/cluster.f90 2013-06-11 16:51:00.000000000 +0200 |
| 4932 |
+@@ -192,7 +192,7 @@ |
| 4933 |
+ ! use Poisson_Solver |
| 4934 |
+ use module_xc |
| 4935 |
+ ! use vdwcorrection |
| 4936 |
+- use m_ab6_mixing |
| 4937 |
++ use m_ab7_mixing |
| 4938 |
+ use yaml_output |
| 4939 |
+ implicit none |
| 4940 |
+ integer, intent(in) :: nproc,iproc |
| 4941 |
+@@ -1140,7 +1140,7 @@ |
| 4942 |
+ use module_types |
| 4943 |
+ use module_interfaces, except_this_one => kswfn_optimization_loop |
| 4944 |
+ use yaml_output |
| 4945 |
+- use m_ab6_mixing |
| 4946 |
++ use m_ab7_mixing |
| 4947 |
+ implicit none |
| 4948 |
+ real(dp), dimension(6), intent(out) :: xcstr |
| 4949 |
+ integer, intent(in) :: iproc, nproc, idsx, inputpsi |
| 4950 |
+@@ -1306,7 +1306,7 @@ |
| 4951 |
+ if (nproc > 1) call MPI_BARRIER(MPI_COMM_WORLD,ierr) |
| 4952 |
+ !call kswfn_free_scf_data(KSwfn, (nproc > 1)) |
| 4953 |
+ !if (opt%iscf /= SCF_KIND_DIRECT_MINIMIZATION) then |
| 4954 |
+- ! call ab6_mixing_deallocate(denspot%mix) |
| 4955 |
++ ! call ab7_mixing_deallocate(denspot%mix) |
| 4956 |
+ ! deallocate(denspot%mix) |
| 4957 |
+ !end if |
| 4958 |
+ !>todo: change this return into a clean out of the routine, so the YAML is clean. |
| 4959 |
+diff -urN bigdft-abi-1.0.4.old/src/distances.f90 bigdft-abi-1.0.4.new/src/distances.f90 |
| 4960 |
+--- bigdft-abi-1.0.4.old/src/distances.f90 2012-07-09 16:43:33.000000000 +0200 |
| 4961 |
++++ bigdft-abi-1.0.4.new/src/distances.f90 2013-06-11 16:51:00.000000000 +0200 |
| 4962 |
+@@ -275,7 +275,7 @@ |
| 4963 |
+ subroutine box_features(whichone,contcar,nrep,nat,ntypes,iatype,pos,factor) |
| 4964 |
+ use BigDFT_API |
| 4965 |
+ use module_interfaces |
| 4966 |
+- use m_ab6_symmetry |
| 4967 |
++ use m_ab7_symmetry |
| 4968 |
+ implicit none |
| 4969 |
+ character(len=1), intent(in) :: whichone |
| 4970 |
+ character(len=40), intent(in) :: contcar |
| 4971 |
+@@ -375,7 +375,7 @@ |
| 4972 |
+ subroutine read_pos(iunit,whichone,nat,pos,nrep) |
| 4973 |
+ use BigDFT_API |
| 4974 |
+ use module_interfaces |
| 4975 |
+- use m_ab6_symmetry |
| 4976 |
++ use m_ab7_symmetry |
| 4977 |
+ implicit none |
| 4978 |
+ character(len=1), intent(in) :: whichone |
| 4979 |
+ integer, intent(in) :: iunit,nat,nrep |
| 4980 |
+diff -urN bigdft-abi-1.0.4.old/src/forces.f90 bigdft-abi-1.0.4.new/src/forces.f90 |
| 4981 |
+--- bigdft-abi-1.0.4.old/src/forces.f90 2012-07-09 16:43:33.000000000 +0200 |
| 4982 |
++++ bigdft-abi-1.0.4.new/src/forces.f90 2013-06-11 16:51:00.000000000 +0200 |
| 4983 |
+@@ -3757,7 +3757,7 @@ |
| 4984 |
+ subroutine symm_stress(dump,tens,symobj) |
| 4985 |
+ use defs_basis |
| 4986 |
+ use module_base, only: verbose,gp |
| 4987 |
+- use m_ab6_symmetry |
| 4988 |
++ use m_ab7_symmetry |
| 4989 |
+ use module_types |
| 4990 |
+ implicit none |
| 4991 |
+ !Arguments |
| 4992 |
+@@ -3773,7 +3773,7 @@ |
| 4993 |
+ real(gp),dimension(3,3) :: symtens |
| 4994 |
+ |
| 4995 |
+ call symmetry_get_matrices_p(symObj, nsym, sym, transNon, symAfm, errno) |
| 4996 |
+- if (errno /= AB6_NO_ERROR) stop |
| 4997 |
++ if (errno /= AB7_NO_ERROR) stop |
| 4998 |
+ if (nsym < 2) return |
| 4999 |
+ |
| 5000 |
+ if (dump)& |
| 5001 |
+@@ -3824,7 +3824,7 @@ |
| 5002 |
+ !> Symmetrize the atomic forces (needed with special k points) |
| 5003 |
+ subroutine symmetrise_forces(iproc, fxyz, at) |
| 5004 |
+ use defs_basis |
| 5005 |
+- use m_ab6_symmetry |
| 5006 |
++ use m_ab7_symmetry |
| 5007 |
+ use module_types |
| 5008 |
+ |
| 5009 |
+ implicit none |
| 5010 |
+@@ -3833,7 +3833,7 @@ |
| 5011 |
+ type(atoms_data), intent(in) :: at |
| 5012 |
+ real(gp), intent(inout) :: fxyz(3, at%nat) |
| 5013 |
+ integer :: ia, mu, isym, errno, ind, nsym |
| 5014 |
+- integer :: indsym(4, AB6_MAX_SYMMETRIES) |
| 5015 |
++ integer :: indsym(4, AB7_MAX_SYMMETRIES) |
| 5016 |
+ real(gp) :: summ |
| 5017 |
+ real(gp) :: alat(3) |
| 5018 |
+ real(gp), allocatable :: dedt(:,:) |
| 5019 |
+@@ -3843,7 +3843,7 @@ |
| 5020 |
+ real(gp), pointer :: transNon(:,:) |
| 5021 |
+ |
| 5022 |
+ call symmetry_get_matrices_p(at%sym%symObj, nsym, sym, transNon, symAfm, errno) |
| 5023 |
+- if (errno /= AB6_NO_ERROR) stop |
| 5024 |
++ if (errno /= AB7_NO_ERROR) stop |
| 5025 |
+ if (nsym < 2) return |
| 5026 |
+ |
| 5027 |
+ if (iproc == 0) write(*,"(1x,A,I0,A)") "Symmetrise forces with ", nsym, " symmetries." |
| 5028 |
+@@ -3866,7 +3866,7 @@ |
| 5029 |
+ ! actually conduct symmetrization |
| 5030 |
+ do ia = 1, at%nat |
| 5031 |
+ call symmetry_get_equivalent_atom(at%sym%symObj, indsym, ia, errno) |
| 5032 |
+- if (errno /= AB6_NO_ERROR) stop |
| 5033 |
++ if (errno /= AB7_NO_ERROR) stop |
| 5034 |
+ do mu = 1, 3 |
| 5035 |
+ summ = real(0, gp) |
| 5036 |
+ do isym = 1, nsym |
| 5037 |
+diff -urN bigdft-abi-1.0.4.old/src/frequencies.f90 bigdft-abi-1.0.4.new/src/frequencies.f90 |
| 5038 |
+--- bigdft-abi-1.0.4.old/src/frequencies.f90 2012-07-09 16:43:33.000000000 +0200 |
| 5039 |
++++ bigdft-abi-1.0.4.new/src/frequencies.f90 2013-06-11 16:51:00.000000000 +0200 |
| 5040 |
+@@ -20,7 +20,7 @@ |
| 5041 |
+ use module_base |
| 5042 |
+ use module_types |
| 5043 |
+ use module_interfaces |
| 5044 |
+- use m_ab6_symmetry |
| 5045 |
++ use m_ab7_symmetry |
| 5046 |
+ use yaml_output |
| 5047 |
+ implicit none |
| 5048 |
+ |
| 5049 |
+diff -urN bigdft-abi-1.0.4.old/src/geometry.f90 bigdft-abi-1.0.4.new/src/geometry.f90 |
| 5050 |
+--- bigdft-abi-1.0.4.old/src/geometry.f90 2012-07-09 16:43:33.000000000 +0200 |
| 5051 |
++++ bigdft-abi-1.0.4.new/src/geometry.f90 2013-06-11 16:51:00.000000000 +0200 |
| 5052 |
+@@ -159,7 +159,7 @@ |
| 5053 |
+ use module_base |
| 5054 |
+ use module_types |
| 5055 |
+ use scfloop_API |
| 5056 |
+- use ab6_moldyn |
| 5057 |
++ use ab7_moldyn |
| 5058 |
+ implicit none |
| 5059 |
+ integer, intent(in) :: nproc,iproc |
| 5060 |
+ integer, intent(inout) :: ncount_bigdft |
| 5061 |
+diff -urN bigdft-abi-1.0.4.old/src/hpsiortho.f90 bigdft-abi-1.0.4.new/src/hpsiortho.f90 |
| 5062 |
+--- bigdft-abi-1.0.4.old/src/hpsiortho.f90 2013-01-30 10:10:56.000000000 +0100 |
| 5063 |
++++ bigdft-abi-1.0.4.new/src/hpsiortho.f90 2013-06-11 16:51:00.000000000 +0200 |
| 5064 |
+@@ -17,7 +17,7 @@ |
| 5065 |
+ use module_types |
| 5066 |
+ use module_interfaces, fake_name => psitohpsi |
| 5067 |
+ use Poisson_Solver |
| 5068 |
+- use m_ab6_mixing |
| 5069 |
++ use m_ab7_mixing |
| 5070 |
+ use yaml_output |
| 5071 |
+ implicit none |
| 5072 |
+ logical, intent(in) :: scf |
| 5073 |
+@@ -144,7 +144,7 @@ |
| 5074 |
+ |
| 5075 |
+ !here the density can be mixed |
| 5076 |
+ if (iscf > SCF_KIND_DIRECT_MINIMIZATION ) then |
| 5077 |
+- if (denspot%mix%kind == AB6_MIXING_DENSITY) then |
| 5078 |
++ if (denspot%mix%kind == AB7_MIXING_DENSITY) then |
| 5079 |
+ call mix_rhopot(iproc,nproc,denspot%mix%nfft*denspot%mix%nspden,alphamix,denspot%mix,& |
| 5080 |
+ denspot%rhov,itrp,wfn%Lzd%Glr%d%n1i,wfn%Lzd%Glr%d%n2i,wfn%Lzd%Glr%d%n3i,& |
| 5081 |
+ atoms%alat1*atoms%alat2*atoms%alat3,&!hx*hy*hz,& !volume should be used |
| 5082 |
+@@ -215,7 +215,7 @@ |
| 5083 |
+ |
| 5084 |
+ !here the potential can be mixed |
| 5085 |
+ if (iscf > SCF_KIND_DIRECT_MINIMIZATION ) then |
| 5086 |
+- if (denspot%mix%kind == AB6_MIXING_POTENTIAL) then |
| 5087 |
++ if (denspot%mix%kind == AB7_MIXING_POTENTIAL) then |
| 5088 |
+ call mix_rhopot(iproc,nproc,denspot%mix%nfft*denspot%mix%nspden,alphamix,denspot%mix,& |
| 5089 |
+ denspot%rhov,itrp,wfn%Lzd%Glr%d%n1i,wfn%Lzd%Glr%d%n2i,wfn%Lzd%Glr%d%n3i,& |
| 5090 |
+ atoms%alat1*atoms%alat2*atoms%alat3,&!volume should be used |
| 5091 |
+diff -urN bigdft-abi-1.0.4.old/src/init/atoms.f90 bigdft-abi-1.0.4.new/src/init/atoms.f90 |
| 5092 |
+--- bigdft-abi-1.0.4.old/src/init/atoms.f90 2012-07-09 16:43:33.000000000 +0200 |
| 5093 |
++++ bigdft-abi-1.0.4.new/src/init/atoms.f90 2013-06-11 16:51:00.000000000 +0200 |
| 5094 |
+@@ -210,7 +210,7 @@ |
| 5095 |
+ use module_base |
| 5096 |
+ use module_types |
| 5097 |
+ use defs_basis |
| 5098 |
+- use m_ab6_symmetry |
| 5099 |
++ use m_ab7_symmetry |
| 5100 |
+ implicit none |
| 5101 |
+ type(atoms_data), intent(inout) :: atoms |
| 5102 |
+ real(gp), dimension(3,atoms%nat), intent(in) :: rxyz |
| 5103 |
+@@ -1901,8 +1901,8 @@ |
| 5104 |
+ subroutine symmetry_set_irreductible_zone(sym, geocode, n1i, n2i, n3i, nspin) |
| 5105 |
+ use module_base |
| 5106 |
+ use module_types |
| 5107 |
+- use m_ab6_kpoints |
| 5108 |
+- use m_ab6_symmetry |
| 5109 |
++ use m_ab7_kpoints |
| 5110 |
++ use m_ab7_symmetry |
| 5111 |
+ implicit none |
| 5112 |
+ type(symmetry_data), intent(inout) :: sym |
| 5113 |
+ integer, intent(in) :: n1i, n2i, n3i, nspin |
| 5114 |
+diff -urN bigdft-abi-1.0.4.old/src/init/denspotd.f90 bigdft-abi-1.0.4.new/src/init/denspotd.f90 |
| 5115 |
+--- bigdft-abi-1.0.4.old/src/init/denspotd.f90 2012-07-09 16:43:33.000000000 +0200 |
| 5116 |
++++ bigdft-abi-1.0.4.new/src/init/denspotd.f90 2013-06-11 16:51:00.000000000 +0200 |
| 5117 |
+@@ -95,7 +95,7 @@ |
| 5118 |
+ & n1i, n2i) !to be removed arguments when denspot has dimensions |
| 5119 |
+ use module_base |
| 5120 |
+ use module_types |
| 5121 |
+- use m_ab6_mixing |
| 5122 |
++ use m_ab7_mixing |
| 5123 |
+ implicit none |
| 5124 |
+ type(DFT_local_fields), intent(inout) :: denspot |
| 5125 |
+ integer, intent(in) :: iscf, n1i, n2i, nspin |
| 5126 |
+@@ -104,20 +104,20 @@ |
| 5127 |
+ character(len=500) :: errmess |
| 5128 |
+ |
| 5129 |
+ if (iscf < 10) then |
| 5130 |
+- potden = AB6_MIXING_POTENTIAL |
| 5131 |
++ potden = AB7_MIXING_POTENTIAL |
| 5132 |
+ npoints = n1i*n2i*denspot%dpbox%n3p |
| 5133 |
+ if (denspot%dpbox%n3p==0) npoints=1 |
| 5134 |
+ else |
| 5135 |
+- potden = AB6_MIXING_DENSITY |
| 5136 |
++ potden = AB7_MIXING_DENSITY |
| 5137 |
+ npoints = n1i*n2i*denspot%dpbox%n3d |
| 5138 |
+ if (denspot%dpbox%n3d==0) npoints=1 |
| 5139 |
+ end if |
| 5140 |
+ if (iscf > SCF_KIND_DIRECT_MINIMIZATION) then |
| 5141 |
+ allocate(denspot%mix) |
| 5142 |
+- call ab6_mixing_new(denspot%mix, modulo(iscf, 10), potden, & |
| 5143 |
+- AB6_MIXING_REAL_SPACE, npoints, nspin, 0, & |
| 5144 |
++ call ab7_mixing_new(denspot%mix, modulo(iscf, 10), potden, & |
| 5145 |
++ AB7_MIXING_REAL_SPACE, npoints, nspin, 0, & |
| 5146 |
+ ierr, errmess, useprec = .false.) |
| 5147 |
+- call ab6_mixing_eval_allocate(denspot%mix) |
| 5148 |
++ call ab7_mixing_eval_allocate(denspot%mix) |
| 5149 |
+ else |
| 5150 |
+ nullify(denspot%mix) |
| 5151 |
+ end if |
| 5152 |
+@@ -125,12 +125,12 @@ |
| 5153 |
+ |
| 5154 |
+ subroutine denspot_free_history(denspot) |
| 5155 |
+ use module_types |
| 5156 |
+- use m_ab6_mixing |
| 5157 |
++ use m_ab7_mixing |
| 5158 |
+ implicit none |
| 5159 |
+ type(DFT_local_fields), intent(inout) :: denspot |
| 5160 |
+ |
| 5161 |
+ if (associated(denspot%mix)) then |
| 5162 |
+- call ab6_mixing_deallocate(denspot%mix) |
| 5163 |
++ call ab7_mixing_deallocate(denspot%mix) |
| 5164 |
+ deallocate(denspot%mix) |
| 5165 |
+ end if |
| 5166 |
+ end subroutine denspot_free_history |
| 5167 |
+@@ -396,7 +396,7 @@ |
| 5168 |
+ use module_base |
| 5169 |
+ use module_types |
| 5170 |
+ use module_interfaces, except_this_one => allocateRhoPot |
| 5171 |
+- use m_ab6_mixing |
| 5172 |
++ use m_ab7_mixing |
| 5173 |
+ implicit none |
| 5174 |
+ integer, intent(in) :: iproc,nspin |
| 5175 |
+ type(locreg_descriptors), intent(in) :: Glr |
| 5176 |
+diff -urN bigdft-abi-1.0.4.old/src/init/sysprop.f90 bigdft-abi-1.0.4.new/src/init/sysprop.f90 |
| 5177 |
+--- bigdft-abi-1.0.4.old/src/init/sysprop.f90 2012-07-09 16:43:33.000000000 +0200 |
| 5178 |
++++ bigdft-abi-1.0.4.new/src/init/sysprop.f90 2013-06-11 16:51:00.000000000 +0200 |
| 5179 |
+@@ -879,7 +879,7 @@ |
| 5180 |
+ use module_base |
| 5181 |
+ use module_types |
| 5182 |
+ use module_xc |
| 5183 |
+- use m_ab6_symmetry |
| 5184 |
++ use m_ab7_symmetry |
| 5185 |
+ implicit none |
| 5186 |
+ character (len=*), intent(in) :: fileocc |
| 5187 |
+ type(atoms_data), intent(inout) :: atoms |
| 5188 |
+diff -urN bigdft-abi-1.0.4.old/src/input_variables.f90 bigdft-abi-1.0.4.new/src/input_variables.f90 |
| 5189 |
+--- bigdft-abi-1.0.4.old/src/input_variables.f90 2012-07-09 16:43:33.000000000 +0200 |
| 5190 |
++++ bigdft-abi-1.0.4.new/src/input_variables.f90 2013-06-11 16:51:00.000000000 +0200 |
| 5191 |
+@@ -908,7 +908,7 @@ |
| 5192 |
+ use module_base |
| 5193 |
+ use module_types |
| 5194 |
+ use defs_basis |
| 5195 |
+- use m_ab6_kpoints |
| 5196 |
++ use m_ab7_kpoints |
| 5197 |
+ use module_input |
| 5198 |
+ implicit none |
| 5199 |
+ character(len=*), intent(in) :: filename |
| 5200 |
+@@ -958,7 +958,7 @@ |
| 5201 |
+ comment='Equivalent length of K-space resolution (Bohr)') |
| 5202 |
+ call kpoints_get_auto_k_grid(sym%symObj, in%nkpt, in%kpt, in%wkpt, & |
| 5203 |
+ & kptrlen, ierror) |
| 5204 |
+- if (ierror /= AB6_NO_ERROR) then |
| 5205 |
++ if (ierror /= AB7_NO_ERROR) then |
| 5206 |
+ if (iproc==0) write(*,*) " ERROR in symmetry library. Error code is ", ierror |
| 5207 |
+ stop |
| 5208 |
+ end if |
| 5209 |
+@@ -984,7 +984,7 @@ |
| 5210 |
+ end do |
| 5211 |
+ call kpoints_get_mp_k_grid(sym%symObj, in%nkpt, in%kpt, in%wkpt, & |
| 5212 |
+ & ngkpt, nshiftk, shiftk, ierror) |
| 5213 |
+- if (ierror /= AB6_NO_ERROR) then |
| 5214 |
++ if (ierror /= AB7_NO_ERROR) then |
| 5215 |
+ if (iproc==0) write(*,*) " ERROR in symmetry library. Error code is ", ierror |
| 5216 |
+ stop |
| 5217 |
+ end if |
| 5218 |
+@@ -1126,7 +1126,7 @@ |
| 5219 |
+ use module_base |
| 5220 |
+ use module_types |
| 5221 |
+ use defs_basis |
| 5222 |
+- use m_ab6_kpoints |
| 5223 |
++ use m_ab7_kpoints |
| 5224 |
+ implicit none |
| 5225 |
+ character(len=*), intent(in) :: filename |
| 5226 |
+ integer, intent(in) :: iproc |
| 5227 |
+@@ -1178,11 +1178,11 @@ |
| 5228 |
+ call check() |
| 5229 |
+ call kpoints_get_auto_k_grid(atoms%sym%symObj, in%nkpt, in%kpt, in%wkpt, & |
| 5230 |
+ & kptrlen, ierror) |
| 5231 |
+- if (ierror /= AB6_NO_ERROR) then |
| 5232 |
++ if (ierror /= AB7_NO_ERROR) then |
| 5233 |
+ if (iproc==0) write(*,*) " ERROR in symmetry library. Error code is ", ierror |
| 5234 |
+ stop |
| 5235 |
+ end if |
| 5236 |
+- ! in%kpt and in%wkpt will be allocated by ab6_symmetry routine. |
| 5237 |
++ ! in%kpt and in%wkpt will be allocated by ab7_symmetry routine. |
| 5238 |
+ call memocc(0,in%kpt,'in%kpt',subname) |
| 5239 |
+ call memocc(0,in%wkpt,'in%wkpt',subname) |
| 5240 |
+ else if (trim(type) == "MPgrid" .or. trim(type) == "mpgrid") then |
| 5241 |
+@@ -1198,11 +1198,11 @@ |
| 5242 |
+ if (atoms%geocode == 'F') ngkpt = 1 |
| 5243 |
+ call kpoints_get_mp_k_grid(atoms%sym%symObj, in%nkpt, in%kpt, in%wkpt, & |
| 5244 |
+ & ngkpt, nshiftk, shiftk, ierror) |
| 5245 |
+- if (ierror /= AB6_NO_ERROR) then |
| 5246 |
++ if (ierror /= AB7_NO_ERROR) then |
| 5247 |
+ if (iproc==0) write(*,*) " ERROR in symmetry library. Error code is ", ierror |
| 5248 |
+ stop |
| 5249 |
+ end if |
| 5250 |
+- ! in%kpt and in%wkpt will be allocated by ab6_symmetry routine. |
| 5251 |
++ ! in%kpt and in%wkpt will be allocated by ab7_symmetry routine. |
| 5252 |
+ call memocc(0,in%kpt,'in%kpt',subname) |
| 5253 |
+ call memocc(0,in%wkpt,'in%wkpt',subname) |
| 5254 |
+ else if (trim(type) == "manual" .or. trim(type) == "Manual") then |
| 5255 |
+@@ -1858,7 +1858,7 @@ |
| 5256 |
+ use module_base |
| 5257 |
+ use module_types |
| 5258 |
+ use module_interfaces, except_this_one => read_atomic_file |
| 5259 |
+- use m_ab6_symmetry |
| 5260 |
++ use m_ab7_symmetry |
| 5261 |
+ use position_files |
| 5262 |
+ implicit none |
| 5263 |
+ character(len=*), intent(in) :: file |
| 5264 |
+@@ -2430,7 +2430,7 @@ |
| 5265 |
+ use module_base |
| 5266 |
+ use module_types |
| 5267 |
+ use module_interfaces, except_this_one => initialize_atomic_file |
| 5268 |
+- use m_ab6_symmetry |
| 5269 |
++ use m_ab7_symmetry |
| 5270 |
+ implicit none |
| 5271 |
+ integer, intent(in) :: iproc |
| 5272 |
+ type(atoms_data), intent(inout) :: atoms |
| 5273 |
+diff -urN bigdft-abi-1.0.4.old/src/memguess.f90 bigdft-abi-1.0.4.new/src/memguess.f90 |
| 5274 |
+--- bigdft-abi-1.0.4.old/src/memguess.f90 2012-07-09 16:43:33.000000000 +0200 |
| 5275 |
++++ bigdft-abi-1.0.4.new/src/memguess.f90 2013-06-11 16:51:00.000000000 +0200 |
| 5276 |
+@@ -16,7 +16,7 @@ |
| 5277 |
+ use module_types |
| 5278 |
+ use module_interfaces |
| 5279 |
+ use module_xc |
| 5280 |
+- use m_ab6_symmetry |
| 5281 |
++ use m_ab7_symmetry |
| 5282 |
+ |
| 5283 |
+ implicit none |
| 5284 |
+ character(len=*), parameter :: subname='memguess' |
| 5285 |
+diff -urN bigdft-abi-1.0.4.old/src/modules/defs.F90 bigdft-abi-1.0.4.new/src/modules/defs.F90 |
| 5286 |
+--- bigdft-abi-1.0.4.old/src/modules/defs.F90 2012-07-09 16:43:33.000000000 +0200 |
| 5287 |
++++ bigdft-abi-1.0.4.new/src/modules/defs.F90 2013-06-11 16:51:00.000000000 +0200 |
| 5288 |
+@@ -1074,7 +1074,7 @@ |
| 5289 |
+ end subroutine herk_double |
| 5290 |
+ |
| 5291 |
+ function fnrm_denpot(x,cplex,nfft,nspden,opt_denpot,user_data) |
| 5292 |
+- use m_ab6_mixing |
| 5293 |
++ use m_ab7_mixing |
| 5294 |
+ implicit none |
| 5295 |
+ integer, intent(in) :: cplex,nfft,nspden,opt_denpot |
| 5296 |
+ double precision, intent(in) :: x(*) |
| 5297 |
+@@ -1084,7 +1084,7 @@ |
| 5298 |
+ double precision :: fnrm_denpot, ar, nrm_local, dnrm2 |
| 5299 |
+ |
| 5300 |
+ ! In case of density, we use nscatterarr. |
| 5301 |
+- if (opt_denpot == AB6_MIXING_DENSITY) then |
| 5302 |
++ if (opt_denpot == AB7_MIXING_DENSITY) then |
| 5303 |
+ call MPI_COMM_RANK(MPI_COMM_WORLD,iproc,ierr) |
| 5304 |
+ if (ierr /= 0) then |
| 5305 |
+ call MPI_ABORT(MPI_COMM_WORLD, ierr, ie) |
| 5306 |
+@@ -1125,7 +1125,7 @@ |
| 5307 |
+ end function fnrm_denpot |
| 5308 |
+ |
| 5309 |
+ function fdot_denpot(x,y,cplex,nfft,nspden,opt_denpot,user_data) |
| 5310 |
+- use m_ab6_mixing |
| 5311 |
++ use m_ab7_mixing |
| 5312 |
+ implicit none |
| 5313 |
+ integer, intent(in) :: cplex,nfft,nspden,opt_denpot |
| 5314 |
+ double precision, intent(in) :: x(*), y(*) |
| 5315 |
+@@ -1135,7 +1135,7 @@ |
| 5316 |
+ double precision :: fdot_denpot, ar, dot_local, ddot |
| 5317 |
+ |
| 5318 |
+ ! In case of density, we use nscatterarr. |
| 5319 |
+- if (opt_denpot == AB6_MIXING_DENSITY) then |
| 5320 |
++ if (opt_denpot == AB7_MIXING_DENSITY) then |
| 5321 |
+ call MPI_COMM_RANK(MPI_COMM_WORLD,iproc,ierr) |
| 5322 |
+ if (ierr /= 0) then |
| 5323 |
+ call MPI_ABORT(MPI_COMM_WORLD, ierr, ie) |
| 5324 |
+diff -urN bigdft-abi-1.0.4.old/src/modules/interfaces.f90 bigdft-abi-1.0.4.new/src/modules/interfaces.f90 |
| 5325 |
+--- bigdft-abi-1.0.4.old/src/modules/interfaces.f90 2013-01-03 10:10:13.000000000 +0100 |
| 5326 |
++++ bigdft-abi-1.0.4.new/src/modules/interfaces.f90 2013-06-11 16:51:00.000000000 +0200 |
| 5327 |
+@@ -5857,7 +5857,7 @@ |
| 5328 |
+ energs,rpnrm,xcstr,proj_G,paw) |
| 5329 |
+ use module_base |
| 5330 |
+ use module_types |
| 5331 |
+- use m_ab6_mixing |
| 5332 |
++ use m_ab7_mixing |
| 5333 |
+ implicit none |
| 5334 |
+ logical, intent(in) :: scf |
| 5335 |
+ integer, intent(in) :: iproc,nproc,itrp,iscf,ixc,linflag,itwfn |
| 5336 |
+diff -urN bigdft-abi-1.0.4.old/src/modules/types.f90 bigdft-abi-1.0.4.new/src/modules/types.f90 |
| 5337 |
+--- bigdft-abi-1.0.4.old/src/modules/types.f90 2013-01-03 10:18:08.000000000 +0100 |
| 5338 |
++++ bigdft-abi-1.0.4.new/src/modules/types.f90 2013-06-11 16:51:00.000000000 +0200 |
| 5339 |
+@@ -12,7 +12,7 @@ |
| 5340 |
+ !! and the routines of allocations and de-allocations |
| 5341 |
+ module module_types |
| 5342 |
+ |
| 5343 |
+- use m_ab6_mixing, only : ab6_mixing_object |
| 5344 |
++ use m_ab7_mixing, only : ab7_mixing_object |
| 5345 |
+ use module_base, only : gp,wp,dp,tp,uninitialized |
| 5346 |
+ implicit none |
| 5347 |
+ |
| 5348 |
+@@ -828,7 +828,7 @@ |
| 5349 |
+ type, public :: DFT_local_fields |
| 5350 |
+ real(dp), dimension(:), pointer :: rhov !< generic workspace. What is there is indicated by rhov_is |
| 5351 |
+ |
| 5352 |
+- type(ab6_mixing_object), pointer :: mix !< History of rhov, allocated only when using diagonalisation |
| 5353 |
++ type(ab7_mixing_object), pointer :: mix !< History of rhov, allocated only when using diagonalisation |
| 5354 |
+ !local fields which are associated to their name |
| 5355 |
+ !normally given in parallel distribution |
| 5356 |
+ real(dp), dimension(:,:), pointer :: rho_psi !< density as given by square of el. WFN |
| 5357 |
+@@ -1658,7 +1658,7 @@ |
| 5358 |
+ |
| 5359 |
+ subroutine deallocate_symmetry(sym, subname) |
| 5360 |
+ use module_base |
| 5361 |
+- use m_ab6_symmetry |
| 5362 |
++ use m_ab7_symmetry |
| 5363 |
+ implicit none |
| 5364 |
+ type(symmetry_data), intent(inout) :: sym |
| 5365 |
+ character(len = *), intent(in) :: subname |
| 5366 |
+diff -urN bigdft-abi-1.0.4.old/src/output.f90 bigdft-abi-1.0.4.new/src/output.f90 |
| 5367 |
+--- bigdft-abi-1.0.4.old/src/output.f90 2012-07-09 16:43:33.000000000 +0200 |
| 5368 |
++++ bigdft-abi-1.0.4.new/src/output.f90 2013-06-11 16:51:00.000000000 +0200 |
| 5369 |
+@@ -63,7 +63,7 @@ |
| 5370 |
+ use module_base |
| 5371 |
+ use module_types |
| 5372 |
+ use defs_basis |
| 5373 |
+- use m_ab6_symmetry |
| 5374 |
++ use m_ab7_symmetry |
| 5375 |
+ implicit none |
| 5376 |
+ !Arguments |
| 5377 |
+ integer, intent(in) :: nproc |
| 5378 |
+@@ -71,9 +71,9 @@ |
| 5379 |
+ type(atoms_data), intent(in) :: atoms |
| 5380 |
+ |
| 5381 |
+ integer :: nSym, ierr, ityp, iat, i, lg |
| 5382 |
+- integer :: sym(3, 3, AB6_MAX_SYMMETRIES) |
| 5383 |
+- integer :: symAfm(AB6_MAX_SYMMETRIES) |
| 5384 |
+- real(gp) :: transNon(3, AB6_MAX_SYMMETRIES) |
| 5385 |
++ integer :: sym(3, 3, AB7_MAX_SYMMETRIES) |
| 5386 |
++ integer :: symAfm(AB7_MAX_SYMMETRIES) |
| 5387 |
++ real(gp) :: transNon(3, AB7_MAX_SYMMETRIES) |
| 5388 |
+ real(gp) :: genAfm(3) |
| 5389 |
+ character(len=15) :: spaceGroup |
| 5390 |
+ integer :: spaceGroupId, pointGroupMagn |
| 5391 |
+@@ -138,7 +138,7 @@ |
| 5392 |
+ call symmetry_get_matrices(atoms%sym%symObj, nSym, sym, transNon, symAfm, ierr) |
| 5393 |
+ call symmetry_get_group(atoms%sym%symObj, spaceGroup, & |
| 5394 |
+ & spaceGroupId, pointGroupMagn, genAfm, ierr) |
| 5395 |
+- if (ierr == AB6_ERROR_SYM_NOT_PRIMITIVE) write(spaceGroup, "(A)") "not prim." |
| 5396 |
++ if (ierr == AB7_ERROR_SYM_NOT_PRIMITIVE) write(spaceGroup, "(A)") "not prim." |
| 5397 |
+ write(add(1), '(a,i0)') "N. sym. = ", nSym |
| 5398 |
+ write(add(2), '(a,a,a)') "Sp. group = ", trim(spaceGroup) |
| 5399 |
+ else if (atoms%geocode /= 'F' .and. input%disableSym) then |
| 5400 |
+diff -urN bigdft-abi-1.0.4.old/src/splinedsaddle.f90 bigdft-abi-1.0.4.new/src/splinedsaddle.f90 |
| 5401 |
+--- bigdft-abi-1.0.4.old/src/splinedsaddle.f90 2012-07-09 16:43:33.000000000 +0200 |
| 5402 |
++++ bigdft-abi-1.0.4.new/src/splinedsaddle.f90 2013-06-11 16:51:00.000000000 +0200 |
| 5403 |
+@@ -14,7 +14,7 @@ |
| 5404 |
+ use module_base |
| 5405 |
+ use module_types |
| 5406 |
+ use module_interfaces |
| 5407 |
+- use m_ab6_symmetry |
| 5408 |
++ use m_ab7_symmetry |
| 5409 |
+ use yaml_output |
| 5410 |
+ implicit none |
| 5411 |
+ character(len=*), parameter :: subname='BigDFT' |
| 5412 |
+diff -urN bigdft-abi-1.0.4.old/src/sumrho.f90 bigdft-abi-1.0.4.new/src/sumrho.f90 |
| 5413 |
+--- bigdft-abi-1.0.4.old/src/sumrho.f90 2012-07-09 16:43:33.000000000 +0200 |
| 5414 |
++++ bigdft-abi-1.0.4.new/src/sumrho.f90 2013-06-11 16:51:00.000000000 +0200 |
| 5415 |
+@@ -719,7 +719,7 @@ |
| 5416 |
+ sym) |
| 5417 |
+ use module_base!, only: gp,dp,wp,ndebug,memocc |
| 5418 |
+ use module_types |
| 5419 |
+- use m_ab6_symmetry |
| 5420 |
++ use m_ab7_symmetry |
| 5421 |
+ |
| 5422 |
+ implicit none |
| 5423 |
+ integer, intent(in) :: iproc,nproc,nspin, n1i, n2i, n3i |
| 5424 |
+diff -urN bigdft-abi-1.0.4.old/src/test_forces.f90 bigdft-abi-1.0.4.new/src/test_forces.f90 |
| 5425 |
+--- bigdft-abi-1.0.4.old/src/test_forces.f90 2012-07-09 16:43:33.000000000 +0200 |
| 5426 |
++++ bigdft-abi-1.0.4.new/src/test_forces.f90 2013-06-11 16:51:00.000000000 +0200 |
| 5427 |
+@@ -22,7 +22,7 @@ |
| 5428 |
+ use module_base |
| 5429 |
+ use module_types |
| 5430 |
+ use module_interfaces |
| 5431 |
+- use m_ab6_symmetry |
| 5432 |
++ use m_ab7_symmetry |
| 5433 |
+ |
| 5434 |
+ implicit none |
| 5435 |
+ character(len=*), parameter :: subname='test_forces' |
| 5436 |
+diff -urN bigdft-abi-1.0.4.old/src/wfn_opt/diis.f90 bigdft-abi-1.0.4.new/src/wfn_opt/diis.f90 |
| 5437 |
+--- bigdft-abi-1.0.4.old/src/wfn_opt/diis.f90 2012-08-22 09:55:24.000000000 +0200 |
| 5438 |
++++ bigdft-abi-1.0.4.new/src/wfn_opt/diis.f90 2013-06-11 16:51:00.000000000 +0200 |
| 5439 |
+@@ -459,13 +459,13 @@ |
| 5440 |
+ subroutine mix_rhopot(iproc,nproc,npoints,alphamix,mix,rhopot,istep,& |
| 5441 |
+ & n1,n2,n3,ucvol,rpnrm,nscatterarr) |
| 5442 |
+ use module_base |
| 5443 |
+- use defs_basis, only: AB6_NO_ERROR |
| 5444 |
+- use m_ab6_mixing |
| 5445 |
++ use defs_basis, only: AB7_NO_ERROR |
| 5446 |
++ use m_ab7_mixing |
| 5447 |
+ implicit none |
| 5448 |
+ integer, intent(in) :: npoints, istep, n1, n2, n3, nproc, iproc |
| 5449 |
+ real(gp), intent(in) :: alphamix, ucvol |
| 5450 |
+ integer, dimension(0:nproc-1,4), intent(in) :: nscatterarr |
| 5451 |
+- type(ab6_mixing_object), intent(inout) :: mix |
| 5452 |
++ type(ab7_mixing_object), intent(inout) :: mix |
| 5453 |
+ real(dp), dimension(npoints), intent(inout) :: rhopot |
| 5454 |
+ real(gp), intent(out) :: rpnrm |
| 5455 |
+ !local variables |
| 5456 |
+@@ -497,10 +497,10 @@ |
| 5457 |
+ end do |
| 5458 |
+ |
| 5459 |
+ ! Do the mixing |
| 5460 |
+- call ab6_mixing_eval(mix, rhopot, istep, n1 * n2 * n3, ucvol, & |
| 5461 |
++ call ab7_mixing_eval(mix, rhopot, istep, n1 * n2 * n3, ucvol, & |
| 5462 |
+ & MPI_COMM_WORLD, (nproc > 1), ierr, errmess, resnrm = rpnrm, & |
| 5463 |
+ & fnrm = fnrm_denpot, fdot = fdot_denpot, user_data = user_data) |
| 5464 |
+- if (ierr /= AB6_NO_ERROR) then |
| 5465 |
++ if (ierr /= AB7_NO_ERROR) then |
| 5466 |
+ if (iproc == 0) write(0,*) errmess |
| 5467 |
+ call MPI_ABORT(MPI_COMM_WORLD, ierr, ie) |
| 5468 |
+ end if |
| 5469 |
|
| 5470 |
diff --git a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0006.patch b/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0006.patch |
| 5471 |
new file mode 100644 |
| 5472 |
index 0000000..56a67fc |
| 5473 |
--- /dev/null |
| 5474 |
+++ b/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0006.patch |
| 5475 |
@@ -0,0 +1,43 @@ |
| 5476 |
+diff -urN bigdft-abi-1.0.4.old/configure bigdft-abi-1.0.4.new/configure |
| 5477 |
+--- bigdft-abi-1.0.4.old/configure 2012-10-05 15:10:27.000000000 +0200 |
| 5478 |
++++ bigdft-abi-1.0.4.new/configure 2013-06-11 16:51:00.000000000 +0200 |
| 5479 |
+@@ -9185,15 +9185,15 @@ |
| 5480 |
+ withlibabinit=no |
| 5481 |
+ fi |
| 5482 |
+ |
| 5483 |
+- as_ac_File=`$as_echo "ac_cv_file_$ac_libabinit_dir/include/ab6_moldyn.$ax_fc_mod_ext" | $as_tr_sh` |
| 5484 |
+-{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_libabinit_dir/include/ab6_moldyn.$ax_fc_mod_ext" >&5 |
| 5485 |
+-$as_echo_n "checking for $ac_libabinit_dir/include/ab6_moldyn.$ax_fc_mod_ext... " >&6; } |
| 5486 |
++ as_ac_File=`$as_echo "ac_cv_file_$ac_libabinit_dir/include/ab7_moldyn.$ax_fc_mod_ext" | $as_tr_sh` |
| 5487 |
++{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_libabinit_dir/include/ab7_moldyn.$ax_fc_mod_ext" >&5 |
| 5488 |
++$as_echo_n "checking for $ac_libabinit_dir/include/ab7_moldyn.$ax_fc_mod_ext... " >&6; } |
| 5489 |
+ if eval \${$as_ac_File+:} false; then : |
| 5490 |
+ $as_echo_n "(cached) " >&6 |
| 5491 |
+ else |
| 5492 |
+ test "$cross_compiling" = yes && |
| 5493 |
+ as_fn_error $? "cannot check for file existence when cross compiling" "$LINENO" 5 |
| 5494 |
+-if test -r "$ac_libabinit_dir/include/ab6_moldyn.$ax_fc_mod_ext"; then |
| 5495 |
++if test -r "$ac_libabinit_dir/include/ab7_moldyn.$ax_fc_mod_ext"; then |
| 5496 |
+ eval "$as_ac_File=yes" |
| 5497 |
+ else |
| 5498 |
+ eval "$as_ac_File=no" |
| 5499 |
+@@ -9208,15 +9208,15 @@ |
| 5500 |
+ moldyn="no" |
| 5501 |
+ fi |
| 5502 |
+ |
| 5503 |
+- as_ac_File=`$as_echo "ac_cv_file_$ac_libabinit_dir/include/ab6_symmetry.$ax_fc_mod_ext" | $as_tr_sh` |
| 5504 |
+-{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_libabinit_dir/include/ab6_symmetry.$ax_fc_mod_ext" >&5 |
| 5505 |
+-$as_echo_n "checking for $ac_libabinit_dir/include/ab6_symmetry.$ax_fc_mod_ext... " >&6; } |
| 5506 |
++ as_ac_File=`$as_echo "ac_cv_file_$ac_libabinit_dir/include/ab7_symmetry.$ax_fc_mod_ext" | $as_tr_sh` |
| 5507 |
++{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_libabinit_dir/include/ab7_symmetry.$ax_fc_mod_ext" >&5 |
| 5508 |
++$as_echo_n "checking for $ac_libabinit_dir/include/ab7_symmetry.$ax_fc_mod_ext... " >&6; } |
| 5509 |
+ if eval \${$as_ac_File+:} false; then : |
| 5510 |
+ $as_echo_n "(cached) " >&6 |
| 5511 |
+ else |
| 5512 |
+ test "$cross_compiling" = yes && |
| 5513 |
+ as_fn_error $? "cannot check for file existence when cross compiling" "$LINENO" 5 |
| 5514 |
+-if test -r "$ac_libabinit_dir/include/ab6_symmetry.$ax_fc_mod_ext"; then |
| 5515 |
++if test -r "$ac_libabinit_dir/include/ab7_symmetry.$ax_fc_mod_ext"; then |
| 5516 |
+ eval "$as_ac_File=yes" |
| 5517 |
+ else |
| 5518 |
+ eval "$as_ac_File=no" |
| 5519 |
|
| 5520 |
diff --git a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0007.patch b/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0007.patch |
| 5521 |
new file mode 100644 |
| 5522 |
index 0000000..8f871d8 |
| 5523 |
--- /dev/null |
| 5524 |
+++ b/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0007.patch |
| 5525 |
@@ -0,0 +1,344 @@ |
| 5526 |
+diff -crB bigdft-abi-1.0.4/src/init/projectors.f90 bigdft-patch/src/init/projectors.f90 |
| 5527 |
+*** bigdft-abi-1.0.4/src/init/projectors.f90 Thu Nov 29 11:09:02 2012 |
| 5528 |
+--- bigdft-patch/src/init/projectors.f90 Thu Jun 6 11:31:46 2013 |
| 5529 |
+*************** |
| 5530 |
+*** 383,394 **** |
| 5531 |
+ END SUBROUTINE fill_projectors |
| 5532 |
+ |
| 5533 |
+ subroutine atom_projector_paw(ikpt,iat,idir,istart_c,iproj,nprojel,& |
| 5534 |
+! lr,hx,hy,hz,rxyz,at,orbs,plr,proj,nwarnings,proj_G) |
| 5535 |
+ use module_base |
| 5536 |
+ use module_types |
| 5537 |
+ implicit none |
| 5538 |
+ integer, intent(in) :: iat,idir,ikpt,nprojel |
| 5539 |
+! real(gp), intent(in) :: hx,hy,hz |
| 5540 |
+ type(atoms_data), intent(in) :: at |
| 5541 |
+ type(orbitals_data), intent(in) :: orbs |
| 5542 |
+ type(locreg_descriptors), intent(in) :: plr |
| 5543 |
+--- 383,394 ---- |
| 5544 |
+ END SUBROUTINE fill_projectors |
| 5545 |
+ |
| 5546 |
+ subroutine atom_projector_paw(ikpt,iat,idir,istart_c,iproj,nprojel,& |
| 5547 |
+! lr,hx,hy,hz,rpaw,rxyz,at,orbs,plr,proj,nwarnings,proj_G) |
| 5548 |
+ use module_base |
| 5549 |
+ use module_types |
| 5550 |
+ implicit none |
| 5551 |
+ integer, intent(in) :: iat,idir,ikpt,nprojel |
| 5552 |
+! real(gp), intent(in) :: hx,hy,hz,rpaw |
| 5553 |
+ type(atoms_data), intent(in) :: at |
| 5554 |
+ type(orbitals_data), intent(in) :: orbs |
| 5555 |
+ type(locreg_descriptors), intent(in) :: plr |
| 5556 |
+*************** |
| 5557 |
+*** 460,466 **** |
| 5558 |
+ ! plr%wfd%keyvglob,plr%wfd%keyglob,proj_tmp(1),nwarnings) |
| 5559 |
+ !END DEBUG |
| 5560 |
+ call projector_paw(at%geocode,at%atomnames(ityp),iat,idir,l,i,& |
| 5561 |
+! proj_G%psiat(:,jj),proj_G%xp(:,jj),rxyz(1),lr,& |
| 5562 |
+ hx,hy,hz,kx,ky,kz,proj_G%ncplx,ncplx_k,& |
| 5563 |
+ mbvctr_c,mbvctr_f,mbseg_c,mbseg_f,& |
| 5564 |
+ plr%wfd%keyvglob,plr%wfd%keyglob,proj_tmp(1),nwarnings) |
| 5565 |
+--- 460,466 ---- |
| 5566 |
+ ! plr%wfd%keyvglob,plr%wfd%keyglob,proj_tmp(1),nwarnings) |
| 5567 |
+ !END DEBUG |
| 5568 |
+ call projector_paw(at%geocode,at%atomnames(ityp),iat,idir,l,i,& |
| 5569 |
+! proj_G%psiat(:,jj),proj_G%xp(:,jj),rpaw,rxyz(1),lr,& |
| 5570 |
+ hx,hy,hz,kx,ky,kz,proj_G%ncplx,ncplx_k,& |
| 5571 |
+ mbvctr_c,mbvctr_f,mbseg_c,mbseg_f,& |
| 5572 |
+ plr%wfd%keyvglob,plr%wfd%keyglob,proj_tmp(1),nwarnings) |
| 5573 |
+*************** |
| 5574 |
+*** 646,651 **** |
| 5575 |
+--- 646,652 ---- |
| 5576 |
+ integer :: istart_c,nterm,idir2 |
| 5577 |
+ real(gp) :: fpi,factor,rx,ry,rz |
| 5578 |
+ real(dp) :: scpr |
| 5579 |
++ real(gp) :: gau_cut !dummy here just for PAW |
| 5580 |
+ integer, dimension(3) :: nterm_arr |
| 5581 |
+ integer, dimension(nterm_max) :: lx,ly,lz |
| 5582 |
+ integer, dimension(3,nterm_max,3) :: lxyz_arr |
| 5583 |
+*************** |
| 5584 |
+*** 709,715 **** |
| 5585 |
+ |
| 5586 |
+ call crtproj(geocode,nterm,lr,hx,hy,hz,kx,ky,kz,& |
| 5587 |
+ ncplx_g,ncplx,& |
| 5588 |
+! gau_a,factors,rx,ry,rz,lx,ly,lz,& |
| 5589 |
+ mbvctr_c,mbvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,proj(istart_c)) |
| 5590 |
+ |
| 5591 |
+ ! testing |
| 5592 |
+--- 710,716 ---- |
| 5593 |
+ |
| 5594 |
+ call crtproj(geocode,nterm,lr,hx,hy,hz,kx,ky,kz,& |
| 5595 |
+ ncplx_g,ncplx,& |
| 5596 |
+! gau_a,gau_cut,factors,rx,ry,rz,lx,ly,lz,& |
| 5597 |
+ mbvctr_c,mbvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,proj(istart_c)) |
| 5598 |
+ |
| 5599 |
+ ! testing |
| 5600 |
+*************** |
| 5601 |
+*** 1055,1061 **** |
| 5602 |
+ end subroutine projector_paw_isf |
| 5603 |
+ |
| 5604 |
+ subroutine projector_paw(geocode,atomname,iat,idir,l,i,& |
| 5605 |
+! factor,gau_a,rxyz,lr,& |
| 5606 |
+ hx,hy,hz,kx,ky,kz,ncplx_g,ncplx_k,& |
| 5607 |
+ mbvctr_c,mbvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,proj,nwarnings) |
| 5608 |
+ use module_base |
| 5609 |
+--- 1056,1062 ---- |
| 5610 |
+ end subroutine projector_paw_isf |
| 5611 |
+ |
| 5612 |
+ subroutine projector_paw(geocode,atomname,iat,idir,l,i,& |
| 5613 |
+! factor,gau_a,gau_cut,rxyz,lr,& |
| 5614 |
+ hx,hy,hz,kx,ky,kz,ncplx_g,ncplx_k,& |
| 5615 |
+ mbvctr_c,mbvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,proj,nwarnings) |
| 5616 |
+ use module_base |
| 5617 |
+*************** |
| 5618 |
+*** 1066,1072 **** |
| 5619 |
+ integer, intent(in) :: iat,idir,l,i,mbvctr_c,mbvctr_f,mseg_c,mseg_f |
| 5620 |
+ integer, intent(in) :: ncplx_k,ncplx_g |
| 5621 |
+ type(locreg_descriptors),intent(in) :: lr |
| 5622 |
+! real(gp), intent(in) :: hx,hy,hz,kx,ky,kz |
| 5623 |
+ !integer, dimension(2,3), intent(in) :: nboxp_c,nboxp_f |
| 5624 |
+ integer, dimension(mseg_c+mseg_f), intent(in) :: keyv_p |
| 5625 |
+ integer, dimension(2,mseg_c+mseg_f), intent(in) :: keyg_p |
| 5626 |
+--- 1067,1073 ---- |
| 5627 |
+ integer, intent(in) :: iat,idir,l,i,mbvctr_c,mbvctr_f,mseg_c,mseg_f |
| 5628 |
+ integer, intent(in) :: ncplx_k,ncplx_g |
| 5629 |
+ type(locreg_descriptors),intent(in) :: lr |
| 5630 |
+! real(gp), intent(in) :: hx,hy,hz,kx,ky,kz,gau_cut |
| 5631 |
+ !integer, dimension(2,3), intent(in) :: nboxp_c,nboxp_f |
| 5632 |
+ integer, dimension(mseg_c+mseg_f), intent(in) :: keyv_p |
| 5633 |
+ integer, dimension(2,mseg_c+mseg_f), intent(in) :: keyg_p |
| 5634 |
+*************** |
| 5635 |
+*** 1131,1137 **** |
| 5636 |
+ |
| 5637 |
+ call crtproj(geocode,nterm,lr,hx,hy,hz,kx,ky,kz,& |
| 5638 |
+ ncplx_g,ncplx_k,& |
| 5639 |
+! gau_a,factors(1:ncplx_g,1:nterm),& |
| 5640 |
+ rx,ry,rz,lx(1:nterm),ly(1:nterm),lz(1:nterm),& |
| 5641 |
+ mbvctr_c,mbvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,& |
| 5642 |
+ proj(istart_c)) |
| 5643 |
+--- 1132,1138 ---- |
| 5644 |
+ |
| 5645 |
+ call crtproj(geocode,nterm,lr,hx,hy,hz,kx,ky,kz,& |
| 5646 |
+ ncplx_g,ncplx_k,& |
| 5647 |
+! gau_a,gau_cut,factors(1:ncplx_g,1:nterm),& |
| 5648 |
+ rx,ry,rz,lx(1:nterm),ly(1:nterm),lz(1:nterm),& |
| 5649 |
+ mbvctr_c,mbvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,& |
| 5650 |
+ proj(istart_c)) |
| 5651 |
+*************** |
| 5652 |
+*** 1248,1254 **** |
| 5653 |
+ !! in the arrays proj_c, proj_f |
| 5654 |
+ subroutine crtproj(geocode,nterm,lr, & |
| 5655 |
+ hx,hy,hz,kx,ky,kz,ncplx_g,ncplx_k,& |
| 5656 |
+! gau_a,fac_arr,rx,ry,rz,lx,ly,lz, & |
| 5657 |
+ mvctr_c,mvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,proj) |
| 5658 |
+ use module_base |
| 5659 |
+ use module_types |
| 5660 |
+--- 1249,1255 ---- |
| 5661 |
+ !! in the arrays proj_c, proj_f |
| 5662 |
+ subroutine crtproj(geocode,nterm,lr, & |
| 5663 |
+ hx,hy,hz,kx,ky,kz,ncplx_g,ncplx_k,& |
| 5664 |
+! gau_a,gau_cut,fac_arr,rx,ry,rz,lx,ly,lz, & |
| 5665 |
+ mvctr_c,mvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,proj) |
| 5666 |
+ use module_base |
| 5667 |
+ use module_types |
| 5668 |
+*************** |
| 5669 |
+*** 1256,1262 **** |
| 5670 |
+ character(len=1), intent(in) :: geocode |
| 5671 |
+ integer, intent(in) :: nterm,mvctr_c,mvctr_f,mseg_c,mseg_f |
| 5672 |
+ integer, intent(in) :: ncplx_g,ncplx_k |
| 5673 |
+! real(gp), intent(in) :: hx,hy,hz,rx,ry,rz,kx,ky,kz |
| 5674 |
+ integer, dimension(nterm), intent(in) :: lx,ly,lz |
| 5675 |
+ real(gp), dimension(ncplx_g,nterm), intent(in) :: fac_arr |
| 5676 |
+ real(gp), dimension(ncplx_g),intent(in):: gau_a |
| 5677 |
+--- 1257,1263 ---- |
| 5678 |
+ character(len=1), intent(in) :: geocode |
| 5679 |
+ integer, intent(in) :: nterm,mvctr_c,mvctr_f,mseg_c,mseg_f |
| 5680 |
+ integer, intent(in) :: ncplx_g,ncplx_k |
| 5681 |
+! real(gp), intent(in) :: hx,hy,hz,rx,ry,rz,kx,ky,kz,gau_cut |
| 5682 |
+ integer, dimension(nterm), intent(in) :: lx,ly,lz |
| 5683 |
+ real(gp), dimension(ncplx_g,nterm), intent(in) :: fac_arr |
| 5684 |
+ real(gp), dimension(ncplx_g),intent(in):: gau_a |
| 5685 |
+*************** |
| 5686 |
+*** 1313,1327 **** |
| 5687 |
+ |
| 5688 |
+ factor(:)=fac_arr(:,iterm) |
| 5689 |
+ n_gau=lx(iterm) |
| 5690 |
+! call gauss_to_daub_k(hx,kx*hx,ncplx_w,ncplx_g,ncplx_k,factor,rx,gau_a,n_gau,ns1,n1,ml1,mu1,& |
| 5691 |
+ wprojx(1,0,1,iterm),work,nw,perx) |
| 5692 |
+ |
| 5693 |
+ n_gau=ly(iterm) |
| 5694 |
+! call gauss_to_daub_k(hy,ky*hy,ncplx_w,ncplx_g,ncplx_k,1.d0,ry,gau_a,n_gau,ns2,n2,ml2,mu2,& |
| 5695 |
+ wprojy(1,0,1,iterm),work,nw,pery) |
| 5696 |
+ |
| 5697 |
+ n_gau=lz(iterm) |
| 5698 |
+! call gauss_to_daub_k(hz,kz*hz,ncplx_w,ncplx_g,ncplx_k,1.d0,rz,gau_a,n_gau,ns3,n3,ml3,mu3,& |
| 5699 |
+ wprojz(1,0,1,iterm),work,nw,perz) |
| 5700 |
+ end do |
| 5701 |
+ !the filling of the projector should be different if ncplx_k==1 or 2 |
| 5702 |
+--- 1314,1328 ---- |
| 5703 |
+ |
| 5704 |
+ factor(:)=fac_arr(:,iterm) |
| 5705 |
+ n_gau=lx(iterm) |
| 5706 |
+! call gauss_to_daub_k(hx,kx*hx,ncplx_w,ncplx_g,ncplx_k,factor,rx,gau_a,gau_cut,n_gau,ns1,n1,ml1,mu1,& |
| 5707 |
+ wprojx(1,0,1,iterm),work,nw,perx) |
| 5708 |
+ |
| 5709 |
+ n_gau=ly(iterm) |
| 5710 |
+! call gauss_to_daub_k(hy,ky*hy,ncplx_w,ncplx_g,ncplx_k,1.d0,ry,gau_a,gau_cut,n_gau,ns2,n2,ml2,mu2,& |
| 5711 |
+ wprojy(1,0,1,iterm),work,nw,pery) |
| 5712 |
+ |
| 5713 |
+ n_gau=lz(iterm) |
| 5714 |
+! call gauss_to_daub_k(hz,kz*hz,ncplx_w,ncplx_g,ncplx_k,1.d0,rz,gau_a,gau_cut,n_gau,ns3,n3,ml3,mu3,& |
| 5715 |
+ wprojz(1,0,1,iterm),work,nw,perz) |
| 5716 |
+ end do |
| 5717 |
+ !the filling of the projector should be different if ncplx_k==1 or 2 |
| 5718 |
+diff -crB bigdft-abi-1.0.4/src/modules/types.f90 bigdft-patch/src/modules/types.f90 |
| 5719 |
+*** bigdft-abi-1.0.4/src/modules/types.f90 Thu Jan 3 10:18:08 2013 |
| 5720 |
+--- bigdft-patch/src/modules/types.f90 Thu Jun 6 11:27:48 2013 |
| 5721 |
+*************** |
| 5722 |
+*** 1119,1124 **** |
| 5723 |
+--- 1119,1125 ---- |
| 5724 |
+ type(cprj_objects),dimension(:,:),allocatable :: cprj |
| 5725 |
+ real(wp),dimension(:),pointer :: spsi |
| 5726 |
+ real(wp),dimension(:,:),pointer :: sij |
| 5727 |
++ real(dp),dimension(:),pointer :: rpaw |
| 5728 |
+ end type paw_objects |
| 5729 |
+ |
| 5730 |
+ contains |
| 5731 |
+*************** |
| 5732 |
+*** 2090,2095 **** |
| 5733 |
+--- 2091,2097 ---- |
| 5734 |
+ nullify(paw%indlmn) |
| 5735 |
+ nullify(paw%spsi) |
| 5736 |
+ nullify(paw%sij) |
| 5737 |
++ nullify(paw%rpaw) |
| 5738 |
+ |
| 5739 |
+ if(present(rholoc)) then |
| 5740 |
+ nullify(rholoc%msz) |
| 5741 |
+diff -crB bigdft-abi-1.0.4/src/wavelib/gauss_to_daub.f90 bigdft-patch/src/wavelib/gauss_to_daub.f90 |
| 5742 |
+*** bigdft-abi-1.0.4/src/wavelib/gauss_to_daub.f90 Mon Jul 9 16:43:33 2012 |
| 5743 |
+--- bigdft-patch/src/wavelib/gauss_to_daub.f90 Thu Jun 6 13:01:01 2013 |
| 5744 |
+*************** |
| 5745 |
+*** 448,454 **** |
| 5746 |
+ !! In this version, we dephase the projector to wrt the center of the gaussian |
| 5747 |
+ !! this should not have an impact on the results since the operator is unchanged |
| 5748 |
+ subroutine gauss_to_daub_k(hgrid,kval,ncplx_w,ncplx_g,ncplx_k,& |
| 5749 |
+! factor,gau_cen,gau_a,n_gau,&!no err, errsuc |
| 5750 |
+ nstart,nmax,n_left,n_right,c,& |
| 5751 |
+ ww,nwork,periodic) !added work arrays ww with dimension nwork |
| 5752 |
+ use module_base |
| 5753 |
+--- 448,454 ---- |
| 5754 |
+ !! In this version, we dephase the projector to wrt the center of the gaussian |
| 5755 |
+ !! this should not have an impact on the results since the operator is unchanged |
| 5756 |
+ subroutine gauss_to_daub_k(hgrid,kval,ncplx_w,ncplx_g,ncplx_k,& |
| 5757 |
+! factor,gau_cen,gau_a,gau_cut,n_gau,&!no err, errsuc |
| 5758 |
+ nstart,nmax,n_left,n_right,c,& |
| 5759 |
+ ww,nwork,periodic) !added work arrays ww with dimension nwork |
| 5760 |
+ use module_base |
| 5761 |
+*************** |
| 5762 |
+*** 458,464 **** |
| 5763 |
+ integer, intent(in) :: ncplx_w !size of the ww matrix |
| 5764 |
+ integer, intent(in) :: ncplx_g !1 or 2 for simple or complex gaussians, respectively. |
| 5765 |
+ integer, intent(in) :: ncplx_k !use 2 for k-points. |
| 5766 |
+! real(gp), intent(in) :: hgrid,gau_cen,kval |
| 5767 |
+ real(gp),dimension(ncplx_g),intent(in)::factor,gau_a |
| 5768 |
+ real(wp), dimension(0:nwork,2,ncplx_w), intent(inout) :: ww |
| 5769 |
+ integer, intent(out) :: n_left,n_right |
| 5770 |
+--- 458,464 ---- |
| 5771 |
+ integer, intent(in) :: ncplx_w !size of the ww matrix |
| 5772 |
+ integer, intent(in) :: ncplx_g !1 or 2 for simple or complex gaussians, respectively. |
| 5773 |
+ integer, intent(in) :: ncplx_k !use 2 for k-points. |
| 5774 |
+! real(gp), intent(in) :: hgrid,gau_cen,kval,gau_cut |
| 5775 |
+ real(gp),dimension(ncplx_g),intent(in)::factor,gau_a |
| 5776 |
+ real(wp), dimension(0:nwork,2,ncplx_w), intent(inout) :: ww |
| 5777 |
+ integer, intent(out) :: n_left,n_right |
| 5778 |
+*************** |
| 5779 |
+*** 467,473 **** |
| 5780 |
+ character(len=*), parameter :: subname='gauss_to_daub_k' |
| 5781 |
+ integer :: i_all,i_stat |
| 5782 |
+ integer :: rightx,leftx,right_t,i0,i,k,length,j,icplx |
| 5783 |
+! real(gp) :: a1,a2,z0,h,x,r,coeff,r2,rk |
| 5784 |
+ real(gp) :: fac(ncplx_g) |
| 5785 |
+ real(wp) :: func,cval,sval,cval2,sval2 |
| 5786 |
+ real(wp), dimension(:,:,:), allocatable :: cc |
| 5787 |
+--- 467,473 ---- |
| 5788 |
+ character(len=*), parameter :: subname='gauss_to_daub_k' |
| 5789 |
+ integer :: i_all,i_stat |
| 5790 |
+ integer :: rightx,leftx,right_t,i0,i,k,length,j,icplx |
| 5791 |
+! real(gp) :: a1,a2,z0,h,x,r,coeff,r2,rk,gcut |
| 5792 |
+ real(gp) :: fac(ncplx_g) |
| 5793 |
+ real(wp) :: func,cval,sval,cval2,sval2 |
| 5794 |
+ real(wp), dimension(:,:,:), allocatable :: cc |
| 5795 |
+*************** |
| 5796 |
+*** 487,492 **** |
| 5797 |
+--- 487,493 ---- |
| 5798 |
+ end if |
| 5799 |
+ i0=nint(gau_cen/hgrid) ! the array is centered at i0 |
| 5800 |
+ z0=gau_cen/hgrid-real(i0,gp) |
| 5801 |
++ gcut=gau_cut/hgrid |
| 5802 |
+ h=.125_gp*.5_gp |
| 5803 |
+ |
| 5804 |
+ !calculate the array sizes; |
| 5805 |
+*************** |
| 5806 |
+*** 655,681 **** |
| 5807 |
+ do i=leftx,rightx |
| 5808 |
+ x=real(i-i0*16,gp)*h |
| 5809 |
+ r=x-z0 |
| 5810 |
+! r2=r*r |
| 5811 |
+! cval=real(cos(a2*r2),wp) |
| 5812 |
+! sval=real(sin(a2*r2),wp) |
| 5813 |
+! r2=0.5_gp*r2/(a1**2) |
| 5814 |
+! func=real(dexp(-real(r2,kind=8)),wp) |
| 5815 |
+! ww(i-leftx,1,1)=func*cval |
| 5816 |
+! ww(i-leftx,1,2)=func*sval |
| 5817 |
+ enddo |
| 5818 |
+ else |
| 5819 |
+ do i=leftx,rightx |
| 5820 |
+ x=real(i-i0*16,gp)*h |
| 5821 |
+ r=x-z0 |
| 5822 |
+! r2=r*r |
| 5823 |
+! cval=real(cos(a2*r2),wp) |
| 5824 |
+! sval=real(sin(a2*r2),wp) |
| 5825 |
+! coeff=r**n_gau |
| 5826 |
+! r2=0.5_gp*r2/(a1**2) |
| 5827 |
+! func=real(dexp(-real(r2,kind=8)),wp) |
| 5828 |
+! func=real(coeff,wp)*func |
| 5829 |
+! ww(i-leftx,1,1)=func*cval |
| 5830 |
+! ww(i-leftx,1,2)=func*sval |
| 5831 |
+ enddo |
| 5832 |
+ end if |
| 5833 |
+ |
| 5834 |
+--- 656,690 ---- |
| 5835 |
+ do i=leftx,rightx |
| 5836 |
+ x=real(i-i0*16,gp)*h |
| 5837 |
+ r=x-z0 |
| 5838 |
+! if(abs(r)-gcut < 1e-8) then |
| 5839 |
+! r2=r*r |
| 5840 |
+! cval=real(cos(a2*r2),wp) |
| 5841 |
+! sval=real(sin(a2*r2),wp) |
| 5842 |
+! r2=0.5_gp*r2/(a1**2) |
| 5843 |
+! func=real(dexp(-real(r2,kind=8)),wp) |
| 5844 |
+! ww(i-leftx,1,1)=func*cval |
| 5845 |
+! ww(i-leftx,1,2)=func*sval |
| 5846 |
+! else |
| 5847 |
+! ww(i-leftx,1,:)=0.0_wp |
| 5848 |
+! end if |
| 5849 |
+ enddo |
| 5850 |
+ else |
| 5851 |
+ do i=leftx,rightx |
| 5852 |
+ x=real(i-i0*16,gp)*h |
| 5853 |
+ r=x-z0 |
| 5854 |
+! if( abs(r)-gcut < 1e-8 ) then |
| 5855 |
+! r2=r*r |
| 5856 |
+! cval=real(cos(a2*r2),wp) |
| 5857 |
+! sval=real(sin(a2*r2),wp) |
| 5858 |
+! coeff=r**n_gau |
| 5859 |
+! r2=0.5_gp*r2/(a1**2) |
| 5860 |
+! func=real(dexp(-real(r2,kind=8)),wp) |
| 5861 |
+! func=real(coeff,wp)*func |
| 5862 |
+! ww(i-leftx,1,1)=func*cval |
| 5863 |
+! ww(i-leftx,1,2)=func*sval |
| 5864 |
+! else |
| 5865 |
+! ww(i-leftx,1,:)=0.0_wp |
| 5866 |
+! end if |
| 5867 |
+ enddo |
| 5868 |
+ end if |
| 5869 |
+ |
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