sci-chemistry/gamess/files/gamess-neo-fix.patch


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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)