[gentoo-commits] gentoo-x86 commit in sci-chemistry/gamess/files: gamess-neo-fix.patch

[Alexey Shvetsov (alexxy)]

alexxy      11/01/23 12:42:59

  Added:                gamess-neo-fix.patch
  Log:
  [sci-chemistry/gamess] Fix neo build
  
  (Portage version: 2.2.0_alpha18_p3/cvs/Linux x86_64)

Revision  Changes    Path
1.1                  sci-chemistry/gamess/files/gamess-neo-fix.patch

file : http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/gamess/files/gamess-neo-fix.patch?rev=1.1&view=markup
plain: http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/gamess/files/gamess-neo-fix.patch?rev=1.1&content-type=text/plain

Index: gamess-neo-fix.patch
===================================================================
diff -urN gamess.orig/qmnuc/neo/neogrd.src gamess/qmnuc/neo/neogrd.src
--- gamess.orig/qmnuc/neo/neogrd.src	2010-06-16 22:46:15.000000000 +0400
+++ gamess/qmnuc/neo/neogrd.src	2011-01-23 15:35:56.000000000 +0300
@@ -1435,20 +1435,10 @@
 C
       DO 790 IC = 1,MAXIC
          IF(ICHARM.EQ.0) THEN
-            IF(IC.LE.NAT) THEN
                ZNUC = -ZAN(IC)
-C              ZNUC =  ZAN(IC)
                CX = C(1,IC)
                CY = C(2,IC)
                CZ = C(3,IC)
-            ELSE
-               IAZ=IATSP(IC-NAT)
-               ZNUC = -COSZAN(IC-NAT)
-C              ZNUC =  COSZAN(IC-NAT)
-               CX = CORZAN(1,IC-NAT)
-               CY = CORZAN(2,IC-NAT)
-               CZ = CORZAN(3,IC-NAT)
-            END IF
          ELSE
             ZNUC = -QCHM(ICHARM)
             CX = XCHM(ICHARM)