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changes for semi-automatic dimesioning of nwchem

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This commit is contained in:
Ricky Kendall 1999-07-14 00:29:13 +00:00
parent 44d57a4485
commit 794d1cb365
133 changed files with 956 additions and 338 deletions
Download patch file Download diff file Expand all files Collapse all files

3
src/develop/kgdtest.F
View file

@ -1,4 +1,4 @@
c $Id: kgdtest.F,v 1.4 1998-10-27 20:42:29 jhvan Exp $
c $Id: kgdtest.F,v 1.5 1999-07-14 00:28:53 d3e129 Exp $
logical function kgdtest (rtdb)
implicit none
#include "mafdecls.fh"
@ -42,6 +42,7 @@ c
#include "context.fh"
#include "geom.fh"
#include "bas.fh"
#include "nwc_const.fh"
#include "basP.fh"
#include "basdeclsP.fh"
#include "geomP.fh"

12
src/develop/rak20.F
View file

@ -1,6 +1,6 @@
logical function task_pderiv(rtdb)
*
* $Id: rak20.F,v 1.5 1998-10-26 16:12:11 d3e129 Exp $
* $Id: rak20.F,v 1.6 1999-07-14 00:28:53 d3e129 Exp $
*
***********************************************************************
* This is about the nuclear coordinate derivatives of multicenter
@ -250,6 +250,7 @@ c
& buf,bufp,bufm,scr,p1c,p1fd,xyz)
implicit none
#include "mafdecls.fh"
#include "nwc_const.fh"
#include "geomP.fh"
#include "bas.fh"
#include "stdio.fh"
@ -427,6 +428,7 @@ c
& buf,bufp,bufm,scr,ovc,ovfd,xyz)
implicit none
#include "mafdecls.fh"
#include "nwc_const.fh"
#include "geomP.fh"
#include "bas.fh"
#include "stdio.fh"
@ -644,6 +646,7 @@ c
& buf,bufp,bufm,scr,kec,kefd,xyz)
implicit none
#include "mafdecls.fh"
#include "nwc_const.fh"
#include "geomP.fh"
#include "bas.fh"
#include "stdio.fh"
@ -860,6 +863,7 @@ c
& buf,bufp,bufm,scr,pec,pefd,xyz)
implicit none
#include "mafdecls.fh"
#include "nwc_const.fh"
#include "geomP.fh"
#include "bas.fh"
#include "stdio.fh"
@ -1086,6 +1090,7 @@ c
& buf,bufp,bufm,scr,eri2c,eri2fd,xyz)
implicit none
#include "mafdecls.fh"
#include "nwc_const.fh"
#include "geomP.fh"
#include "bas.fh"
#include "stdio.fh"
@ -1303,6 +1308,7 @@ c
& buf,bufp,bufm,scr,eri3c,eri3fd,xyz)
implicit none
#include "mafdecls.fh"
#include "nwc_const.fh"
#include "geomP.fh"
#include "bas.fh"
#include "stdio.fh"
@ -1563,6 +1569,7 @@ c
& buf,bufp,bufm,scr,ov3c,ov3fd,xyz)
implicit none
#include "mafdecls.fh"
#include "nwc_const.fh"
#include "geomP.fh"
#include "bas.fh"
#include "stdio.fh"
@ -1813,6 +1820,7 @@ c
& buf,bufp,bufm,scr,mp3c,mp3fd,xyz)
implicit none
#include "mafdecls.fh"
#include "nwc_const.fh"
#include "geomP.fh"
#include "bas.fh"
#include "stdio.fh"
@ -2331,6 +2339,7 @@ c
& buf,bufp,bufm,scr,eri3,eri3t,xyz)
implicit none
#include "mafdecls.fh"
#include "nwc_const.fh"
#include "geomP.fh"
#include "bas.fh"
#include "stdio.fh"
@ -2502,6 +2511,7 @@ c
& buf,bufp,bufm,scr,eri3,eri3t,xyz)
implicit none
#include "mafdecls.fh"
#include "nwc_const.fh"
#include "geomP.fh"
#include "bas.fh"
#include "stdio.fh"

1
src/develop/rak23.F
View file

@ -137,6 +137,7 @@ c
#include "mafdecls.fh"
#include "stdio.fh"
#include "bas.fh"
#include "nwc_const.fh"
#include "geomP.fh"
#include "inp.fh"
c::functions

3
src/develop/rak25.F
View file

@ -1,6 +1,6 @@
logical function task_ecp_deriv_check(rtdb)
implicit none
* $Id: rak25.F,v 1.3 1999-03-17 14:49:40 d3e129 Exp $
* $Id: rak25.F,v 1.4 1999-07-14 00:28:53 d3e129 Exp $
c
#include "stdio.fh"
#include "mafdecls.fh"
@ -111,6 +111,7 @@ c
& grad, fdgrad, buf, buf3, scr, bufp, bufm,
& bufpp, bufmm, xyz)
implicit none
#include "nwc_const.fh"
#include "mafdecls.fh"
#include "geom.fh"
#include "geomP.fh"

3
src/develop/rak26.F
View file

@ -1,6 +1,6 @@
logical function task_ecp_print_integrals(rtdb)
implicit none
* $Id: rak26.F,v 1.1 1999-03-18 01:54:10 d3e129 Exp $
* $Id: rak26.F,v 1.2 1999-07-14 00:28:54 d3e129 Exp $
c
#include "stdio.fh"
#include "mafdecls.fh"
@ -79,6 +79,7 @@ c
& geom, basis, nbf, nat, nshell, szb, szs,
& zint,buf,scr)
implicit none
#include "nwc_const.fh"
#include "mafdecls.fh"
#include "geom.fh"
#include "geomP.fh"

3
src/develop/rak27.F
View file

@ -1,6 +1,6 @@
logical function task_hondo_deriv_check(rtdb)
implicit none
* $Id: rak27.F,v 1.1 1999-04-09 23:09:27 windus Exp $
* $Id: rak27.F,v 1.2 1999-07-14 00:28:54 d3e129 Exp $
c
c For testing hondo gradient integrals. It is currently set up to test
c the potential derivative integrals. Comments are sprinkled through the
@ -114,6 +114,7 @@ c
& bufpp, bufmm, xyz)
implicit none
#include "mafdecls.fh"
#include "nwc_const.fh"
#include "geom.fh"
#include "geomP.fh"
#include "basdeclsP.fh"

1
src/develop/rak30.F
View file

@ -138,6 +138,7 @@ c
#include "mafdecls.fh"
#include "stdio.fh"
#include "bas.fh"
#include "nwc_const.fh"
#include "geomP.fh"
#include "inp.fh"
c::functions

9
src/develop/raktest.F
View file

@ -1,6 +1,6 @@
logical function raktest(rtdb)
implicit none
c $Id: raktest.F,v 1.91 1999-07-08 19:10:52 d3e129 Exp $
c $Id: raktest.F,v 1.92 1999-07-14 00:28:54 d3e129 Exp $
#include "mafdecls.fh"
#include "rtdb.fh"
#include "context.fh"
@ -1150,6 +1150,7 @@ c
#include "context.fh"
#include "geom.fh"
#include "bas.fh"
#include "nwc_const.fh"
#include "basP.fh"
#include "basdeclsP.fh"
#include "geomP.fh"
@ -1657,6 +1658,7 @@ c raktest = 4
#include "rtdb.fh"
#include "geom.fh"
#include "bas.fh"
#include "nwc_const.fh"
#include "basP.fh"
#include "mafdecls.fh"
c
@ -1722,6 +1724,7 @@ c raktest = 5
#include "rtdb.fh"
#include "geom.fh"
#include "bas.fh"
#include "nwc_const.fh"
#include "basP.fh"
#include "mafdecls.fh"
c
@ -2926,6 +2929,7 @@ c
#include "mafdecls.fh"
#include "geom.fh"
#include "bas.fh"
#include "nwc_const.fh"
#include "basP.fh"
#include "basdeclsP.fh"
#include "geomP.fh"
@ -3359,6 +3363,7 @@ c
implicit none
#include "mafdecls.fh"
#include "bas.fh"
#include "nwc_const.fh"
#include "basP.fh"
#include "basdeclsP.fh"
#include "geomP.fh"
@ -3942,6 +3947,7 @@ c
& nbf,nat,cmaster,basis,geom)
implicit none
#include "mafdecls.fh"
#include "nwc_const.fh"
#include "geomP.fh"
#include "geom.fh"
#include "bas.fh"
@ -5201,6 +5207,7 @@ c
#include "global.fh"
#include "mafdecls.fh"
#include "rtdb.fh"
#include "nwc_const.fh"
#include "int_nbf.fh"
c::functions
logical spcart_init