Move .f to .F - Including log of .f
Move .f to .F - Including log of .f

RCS file: /msrc/proj/mss/nwchem/src/NWints/texas/spec_calcint.f,v
Working file: spec_calcint.f
head: 1.32
branch:
locks: strict
access list:
symbolic names:
        release-4-5-patches: 1.32.0.2
        release-4-5: 1.32
        bettis: 1.30
        release-4-1-patches: 1.30.0.2
        release-4-1: 1.30
        release-4-0-1: 1.29
        release-4-0-patches: 1.29.0.4
        release-4-0: 1.29
        v3-3-1: 1.29
        release-3-3-patches: 1.29.0.2
        release-3-3: 1.29
        shipping-3-2-1: 1.24.2.3
        release-3-2-1-patches: 1.24.0.2
        release-3-2-1: 1.24
        release-3-2-patches: 1.22.0.4
        release-3-2: 1.22
        makefile: 1.22
        release-3-1-patches: 1.22.0.2
        release-3-1: 1.22
        northwestern-io-1-devel: 1.21.0.4
        northwestern-io-1: 1.21.0.2
        release-3-0-patches: 1.19.0.2
        release-3-0: 1.19
        march-10: 1.12
        release-2-0-patches: 1.12.0.2
        release-2-0: 1.12
        syr-passion-1: 1.2
keyword substitution: kv
total revisions: 36;    selected revisions: 36
description:
----------------------------
revision 1.32
date: 2002/10/23 18:11:32;  author: pg481;  state: Exp;  lines: +5 -3
changes concerning efficiency of using texas blocking capabilities
----------------------------
revision 1.31
date: 2002/10/09 18:54:54;  author: pg481;  state: Exp;  lines: +108 -114
some more performance improvements
----------------------------
revision 1.30
date: 2001/06/26 23:17:54;  author: pg481;  state: Exp;  lines: +3 -3
The bug concerning transformation from cartisian to spherical harmonics
in the second derivative integrals has been FIXED.
----------------------------
revision 1.29
date: 1999/07/29 01:05:49;  author: d3e129;  state: Exp;  lines: +1 -0
added cvs ID tags
----------------------------
revision 1.28
date: 1999/07/08 19:10:49;  author: d3e129;  state: Exp;  lines: +4 -4
fixed double question mark bugs for IBM
----------------------------
revision 1.27
date: 1998/08/27 06:24:11;  author: d3g681;  state: Exp;  lines: +2 -1
commented out dead code in rt123 and removed spurious argument to assemblg
----------------------------
revision 1.26
date: 1998/07/31 21:27:54;  author: d3g681;  state: Exp;  lines: +3 -3
type 2 instability fixed; type 2.5 still not fixed but Rick disabled texas in this case; significant performance optimizations for '95 esp. gradients
----------------------------
revision 1.25
date: 1998/07/30 22:48:22;  author: d3g681;  state: Exp;  lines: +3 -3
undefined variables from the CRAY fix Rick's 6-31g problem; comment out unused timing
----------------------------
revision 1.24
date: 1998/07/17 16:15:03;  author: d3g681;  state: Exp;  lines: +85 -187
branches:  1.24.2;
revised test for instability, better logic for 93/95 switch based on both basis size/type and memory ----------------------------
revision 1.23
date: 1998/07/05 19:08:25;  author: pg481;  state: Exp;  lines: +119 -83
All changes result from numerical instability which may occur in modified
Obara-Saika recursive.
----------------------------
revision 1.22
date: 1997/08/25 23:34:06;  author: d3g681;  state: Exp;  lines: +7 -7
merged fixes from Howard for the Dec alpha FPE problem
----------------------------
revision 1.21
date: 1997/06/24 21:57:49;  author: pg481;  state: Exp;  lines: +2 -1
KW. The memory estimator has been corrected (three allocations have been
    missing).
----------------------------
revision 1.20
date: 1997/06/23 21:37:01;  author: pg481;  state: Exp;  lines: +6 -6
KW. The average block size i.e. no of quartets in a block (=vector length)
    is calculated and printed in the output file fort.8 . Memory estimate
    is corrected for gradient derivatives.
----------------------------
revision 1.19
date: 1997/06/20 10:15:52;  author: pg481;  state: Exp;  lines: +0 -11
branches:  1.19.2;
KW. The splitting procedure has been changed again. New array mxpair(nbl4)
was introduced to keep maximum number of pairs allowed in each quartet-block
This is used to split a given pnl-request if it contains too many pairs.
----------------------------
revision 1.18
date: 1997/06/19 18:20:28;  author: pg481;  state: Exp;  lines: +15 -4
K.W. the splitting of a request has been modified.
----------------------------
revision 1.17
date: 1997/06/13 22:24:47;  author: pg481;  state: Exp;  lines: +21 -63
Memory handling for texas run is changed. If a given pnl request is too big
it is split in number of smaller pices and that split is based on both the
number of quartets and number of pairs allowed by memory constrains.
----------------------------
revision 1.16
date: 1997/06/06 22:36:44;  author: d3g681;  state: Exp;  lines: +1 -1
another bad variable name
----------------------------
revision 1.15
date: 1997/06/06 22:12:03;  author: d3g681;  state: Exp;  lines: +1 -1
misnamed variable
----------------------------
revision 1.14
date: 1997/06/06 22:08:34;  author: d3g681;  state: Exp;  lines: +1 -1
refinements to texas integrals new version and increased default memory to 16MB
----------------------------
revision 1.13
date: 1997/06/06 21:12:20;  author: pg481;  state: Exp;  lines: +633 -358
big restructuring of the memory allocation to eliminate all llocations
bigger than the request size.  First and second dreivatives now working.
New blocking to remove initialization overhead and memory requirements.
----------------------------
revision 1.12
date: 1996/07/26 17:03:16;  author: pg481;  state: Exp;  lines: +29 -9
modifications to use texas for spherical and 2center 3center ints
rak/kw
----------------------------
revision 1.11
date: 1996/06/27 22:33:45;  author: d3g681;  state: Exp;  lines: +45 -65
texas now the default and tested
----------------------------
revision 1.10
date: 1996/05/14 17:53:42;  author: d3g681;  state: Exp;  lines: +148 -332
Major revision to get GC working and many fixes
----------------------------
revision 1.9
date: 1996/02/14 17:12:29;  author: d3e129;  state: Exp;  lines: +7 -7
Linux Port of txs95 integration
----------------------------
revision 1.8
date: 1996/02/12 19:44:40;  author: d3g681;  state: Exp;  lines: +652 -489
functional 93/95 code update
----------------------------
revision 1.7
date: 1996/02/09 01:15:40;  author: d3g681;  state: Exp;  lines: +443 -274
tx-93 still broken
----------------------------
revision 1.6
date: 1996/01/22 18:32:18;  author: d3g681;  state: Exp;  lines: +30 -49
partial fixes from Krys
----------------------------
revision 1.5
date: 1996/01/19 07:31:05;  author: d3g681;  state: Exp;  lines: +77 -268
interim version of uniq-pair texas
----------------------------
revision 1.4
date: 1995/12/23 02:18:49;  author: pg481;  state: Exp;  lines: +7 -6
Changes regarding symmetry; q4 vector and use_q4 (logical) . The use of these
two is extanded to the case of calculating integrals WITHOUT labels
(different call to the DESTBUF routine).
Kwl
----------------------------
revision 1.3
date: 1995/12/23 00:11:16;  author: pg481;  state: Exp;  lines: +42 -50
Changes regarding symmetry ; q4 vector and use_q4 (logical) are passed down
to the texas-2el program.
Kwol
----------------------------
revision 1.2
date: 1995/11/29 02:14:11;  author: d3e129;  state: Exp;  lines: +164 -38
texas changes
rak
----------------------------
revision 1.1
date: 1995/10/30 20:57:56;  author: d3e129;  state: Exp;
initial checkin of texas integrals
rak
----------------------------
revision 1.19.2.1
date: 1997/06/25 02:34:36;  author: d3g681;  state: Exp;  lines: +8 -7
memory management fixes from Krys mostly for the gradient integrals
----------------------------
revision 1.24.2.3
date: 1998/08/31 16:19:32;  author: d3g681;  state: Exp;  lines: +2 -1
commented out dead code, fixed argument list for generally contracted bases
----------------------------
revision 1.24.2.2
date: 1998/07/31 21:29:28;  author: d3g681;  state: Exp;  lines: +3 -3
type 2 instability fixed; type 2.5 still not fixed but Rick disabled texas in this case; significant
performance optimizations for '95 esp. gradients
----------------------------
revision 1.24.2.1
date: 1998/07/30 22:49:42;  author: d3g681;  state: Exp;  lines: +3 -3
undefined variables from the CRAY fix Rick's 6-31g problem; comment out unused timing



rangsimanketkaew/NWChem