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Originally posted by zhangfq7112 at 2009-6-21 16:56:
ÕæÍ¨¹ýÁË£¬ÎÒÓÃinter fortran ±àÒë²»¹ýÈ¥£¡ÇëÎÊsnoopyzhao, ±àÒëºÃµÄ¿ÉÖ´ÐÐÎļþÄÜÓÃÂð£¿

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·Ö±ðÊÇ 8427 ºÍ 15421 ÐС£Ç°ÕßÒªÔö¼ÓÁ½¸öÓÒÀ¨ºÅ£¬ºóÕßÔö¼ÓÒ»¸öÓÒÀ¨ºÅ¡£ÏÂÃæÊǸö²¹¶¡Îļþ£º
CODE:
--- gennbo.f        Sun Jun 21 17:43:40 2009
+++ newgennbo.f        Sun Jun 21 17:42:12 2009
@@ -8424,7 +8424,7 @@
                   END IF
                 END IF
   250         CONTINUE
-              IF(MORB.EQ.0.AND.NAMEAT(IATNO(NCTR.NE.'gh') THEN
+              IF(MORB.EQ.0.AND.NAMEAT(IATNO(NCTR.NE.'gh'))) THEN
                 WRITE(LFNPR,2600) ITYP,NAMEAT(IATNO(NCTR)),NCTR,
      +                            (IVAL(I),I=1,4),M,LA
                 CALL NBHALT('Missing valence orbital in SR NAOANL.')
@@ -15418,7 +15418,7 @@
                       OCC = DM(N,N)
                 END IF
    60         CONTINUE
-              IF(MORB.EQ.0.AND.NAMEAT(IATNO(NCTR).NE.'gh') THEN
+              IF(MORB.EQ.0.AND.NAMEAT(IATNO(NCTR).NE.'gh')) THEN
                 WRITE(LFNPR,2600) ITYP,NAMEAT(IATNO(NCTR)),NCTR,
      +                            (IVAL(I),I=1,4),M,LA
                 CALL NBHALT('SR CORE could not find valence orbital.')

[ Last edited by snoopyzhao on 2009-6-21 at 17:45 ]
11Â¥2009-06-21 17:23:44
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gennbo.f(41964): (col. 7) remark: BLOCK WAS VECTORIZED.
gennbo.f(609): (col. 12) remark: LOOP WAS VECTORIZED.
gennbo.f(609): (col. 12) remark: LOOP WAS VECTORIZED.
gennbo.f(662): (col. 12) remark: PARTIAL LOOP WAS VECTORIZED.
gennbo.f(745): (col. 14) remark: LOOP WAS VECTORIZED.
gennbo.f(19435): (col. 14) remark: LOOP WAS VECTORIZED.
..................

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Originally posted by zhangfq7112 at 2009-6-24 08:43:
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