mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-21 06:25:21 -04:00
HvD: In the CVS era the $Id: $ tags in the source code files would
automatically be expanded to include useful information about the checkin (including the file's revision number). With the switch over to SVN this was lost because SVN only does this expansion if you explicitly ask for it (for every single file). I have added a script to the contrib directory that sets the appropriate property to get SVN to do this expansion. This script will make it easy to do this every time new source files are added. It is called svn_expand_Id, the script contains some comments that explain the issue and how it addresses this. This checkin sets this property for a subset of the relevant files (trying to commit all files at once failed with svn crashing). In future the script will only affect those files for which the property was not set before.
This commit is contained in:
parent
9de06595c8
commit
7155096845
1532 changed files with 1592 additions and 1592 deletions
|
|
@ -1,4 +1,4 @@
|
|||
# $Id: GNUmakefile,v 1.125 2009-01-16 05:32:29 niri Exp $
|
||||
# $Id$
|
||||
|
||||
# LIB_DEFINES = -DDDSCF_TEXAS
|
||||
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
subroutine ao_fock_2e( geom, basis, nfock, jfac, kfac,
|
||||
$ tol2e, oskel, vg_dens, vg_fock, asym)
|
||||
c
|
||||
c$Id: ao_fock_2e.F,v 1.19 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c$Id$
|
||||
c
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
subroutine ao_replicated(geom, basis, nfock, jfac, kfac,
|
||||
$ tol2e, oskel, vg_dens, vg_fock, asym)
|
||||
c
|
||||
c $Id: ao_replicated.F,v 1.44 2005-12-15 21:39:16 edo Exp $
|
||||
c $Id$
|
||||
c
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
c
|
||||
c$Id: cfock.fh,v 1.17 1996-09-19 01:09:15 d3g681 Exp $
|
||||
c$Id$
|
||||
c
|
||||
logical odensityscreen ! If true use density screening
|
||||
double precision dentolmax ! Upper bound for dentol
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
*
|
||||
* $Id: cfockmul.fh,v 1.4 2000-07-14 23:47:57 bert Exp $
|
||||
* $Id$
|
||||
*
|
||||
integer maxim, maxim1
|
||||
parameter (maxim = nw_max_nbf)
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
*
|
||||
* $Id: cint1cache.fh,v 1.2 1997-11-07 11:35:08 d3e129 Exp $
|
||||
* $Id$
|
||||
*
|
||||
logical ocache
|
||||
integer bas1
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
*
|
||||
* $Id: cint2efile.fh,v 1.16 1999-09-01 21:48:07 d3g681 Exp $
|
||||
* $Id$
|
||||
*
|
||||
c
|
||||
c Internal common for int2e routines
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
#ifdef SOLARIS
|
||||
*
|
||||
* $Id: cint2esave.fh,v 1.3 2000-08-01 18:04:30 d3g681 Exp $
|
||||
* $Id$
|
||||
*
|
||||
c needed with -stackvar option
|
||||
c
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
subroutine comp4_bins(m, n, nb_per_i)
|
||||
C$Id: comp4_bins.F,v 1.7 1996-06-27 22:42:24 d3g681 Exp $
|
||||
C$Id$
|
||||
implicit none
|
||||
c
|
||||
integer m(*) ! Array holding info compressed to 4 bits
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
subroutine comp4_extract(m, i, s, nb_per_i)
|
||||
C$Id: comp4_ext.F,v 1.2 1996-06-27 22:42:26 d3g681 Exp $
|
||||
C$Id$
|
||||
implicit none
|
||||
c
|
||||
integer m(*) ! Array holding info compressed to 4 bits
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
subroutine comp4_insert(m, i, s, nb_per_i)
|
||||
C$Id: comp4_insert.F,v 1.8 1997-09-17 23:53:17 d3g681 Exp $
|
||||
C$Id$
|
||||
implicit none
|
||||
c
|
||||
integer m(*) ! Array holding info compressed to 4 bits
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
*
|
||||
* $Id: cosmo.fh,v 1.3 2004-07-23 21:22:35 bert Exp $
|
||||
* $Id$
|
||||
*
|
||||
c
|
||||
c For COSMO we need to know if cosmo is on and which phase we are in:
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@ c This common is used to pass info to the routines that do the
|
|||
c hessian-vector products and preconditioning of the iterative soln
|
||||
c
|
||||
integer geom_rhf, basis_rhf
|
||||
C$Id: crhf.fh,v 1.2 1995-02-02 23:11:31 d3g681 Exp $
|
||||
C$Id$
|
||||
integer g_fock ! MO fock matrix ... nbf*nbf
|
||||
integer g_mocf_rhf ! MO coefficients
|
||||
integer nbf, nocc, nvir
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
c
|
||||
c $Id: crohf.fh,v 1.3 2004-07-21 16:35:24 bert Exp $
|
||||
c $Id$
|
||||
c $Synopsis "Pass info to ROHF internal routines"$
|
||||
c
|
||||
c Private COMMON block for ROHF internal routines
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
*
|
||||
* $Id: cscf.fh,v 1.13 2002-04-08 19:52:06 edo Exp $
|
||||
* $Id$
|
||||
*
|
||||
c
|
||||
c Common for parameters to do with convergence and common details
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
C$Id: cscfps.fh,v 1.13 1997-04-25 00:00:46 d3g681 Exp $
|
||||
C$Id$
|
||||
c
|
||||
c pstat handles for the SCF code
|
||||
c
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
double precision sch_max ! Maximum value of any entry
|
||||
C$Id: cschwarz.fh,v 1.2 1995-02-02 23:11:33 d3g681 Exp $
|
||||
C$Id$
|
||||
integer nb_per_i ! No. of bytes per integer
|
||||
integer l_csh, k_csh ! MA handle & index to shell array
|
||||
integer l_cat, k_cat ! MA handle & index to atom array
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
logical oskel
|
||||
C$Id: cskeleton.fh,v 1.2 1995-02-02 23:11:34 d3g681 Exp $
|
||||
C$Id$
|
||||
common /cskeleton/ oskel
|
||||
c
|
||||
c oskel ... if true SCF uses petite list symmetry
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
c
|
||||
c
|
||||
c $Id: cuhf.fh,v 1.3 2004-12-03 22:39:55 bert Exp $
|
||||
c $Id$
|
||||
c $synopsis "pass info to uhf internal routines"$
|
||||
c
|
||||
c
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
subroutine do_riscf(doit)
|
||||
C$Id: do_riscf.F,v 1.1 1995-12-29 02:04:10 vg038 Exp $
|
||||
C$Id$
|
||||
implicit none
|
||||
#include "cfock.fh"
|
||||
logical doit
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
#
|
||||
# $Id: GNUmakefile,v 1.17 2004-05-14 17:50:22 edo Exp $
|
||||
# $Id$
|
||||
#
|
||||
|
||||
LIBRARY = libddscf.a
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
* end
|
||||
double precision function anl_fit(n, l, x)
|
||||
*
|
||||
* $Id: anlfit.F,v 1.11 2006-03-08 05:02:03 d3j191 Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "canlfit.fh"
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
*
|
||||
* $Id: canlfit.fh,v 1.4 1999-07-29 00:53:56 d3e129 Exp $
|
||||
* $Id$
|
||||
*
|
||||
c
|
||||
c Common block for rapid interpolation of the radial
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
$ l2, x2, y2, z2,
|
||||
$ a, b, c, work, dinv, ld, dens, ndens)
|
||||
*
|
||||
* $Id: cart_trans.F,v 1.1 2003-10-20 17:53:35 edo Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
integer l1, l2 ! The angular momenta
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine tn_fitting_coeff(n,m,q,f,c,r)
|
||||
*
|
||||
* $Id: cheby.F,v 1.1 2003-10-17 22:03:15 carlfahl Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine fastj(rtdb, basis, g_dens, eps, data)
|
||||
*
|
||||
* $Id: fastj.F,v 1.15 2003-10-21 23:51:25 edo Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine fastj_direct_sum_init(basis, g_dens, eps, data)
|
||||
*
|
||||
* $Id: fastj_direct.F,v 1.8 2003-10-17 22:54:37 carlfahl Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
double precision function fastj_gaussian_range(n, alpha, eps)
|
||||
*
|
||||
* $Id: fastj_range.f,v 1.2 1999-07-29 00:53:57 d3e129 Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
c
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
double precision function fmm_potential(lmax, depth,
|
||||
$ dimx, dimy, dimz, potential, x, y, z)
|
||||
*
|
||||
* $Id: fmm.F,v 1.8 2003-10-21 23:51:26 edo Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
*
|
||||
* $Id: fmmP.fh,v 1.3 1999-07-29 00:53:57 d3e129 Exp $
|
||||
* $Id$
|
||||
*
|
||||
integer well_separated
|
||||
parameter (well_separated = 2)
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
*
|
||||
* $Id: fudge.fh,v 1.3 1999-07-29 00:53:57 d3e129 Exp $
|
||||
* $Id$
|
||||
*
|
||||
c
|
||||
c Convenient to have this lying around, but not elegant
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine gauleg(x1,x2,x,w,n)
|
||||
*
|
||||
* $Id: gauleg.f,v 1.2 1999-07-29 00:53:57 d3e129 Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit double precision (a-h,o-z)
|
||||
double precision x1,x2,x(n),w(n)
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
*
|
||||
* $Id: graveyard,v 1.4 2003-10-17 22:54:37 carlfahl Exp $
|
||||
* $Id$
|
||||
*
|
||||
c$$$ double precision function f(x, y, z)
|
||||
c$$$ implicit none
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
double precision function fmm_potential(depth,lmax,tree,
|
||||
$ dimx, dimy, dimz, x, y, z)
|
||||
*
|
||||
* $Id: newfmm.F,v 1.3 2003-10-17 22:54:37 carlfahl Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
program test
|
||||
*
|
||||
* $Id: newtestfmm.F,v 1.3 2003-10-17 22:54:37 carlfahl Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
*
|
||||
* $Id: numbers.f,v 1.2 1999-07-29 00:53:57 d3e129 Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit integer (a-z)
|
||||
c
|
||||
|
|
|
|||
|
|
@ -6,7 +6,7 @@
|
|||
$ den, ld, tol, d, dinv, lmaxd, npts, xyz, pot, fact,
|
||||
$ omask, opresent, ldp)
|
||||
*
|
||||
* $Id: pot_shell.F,v 1.14 2003-10-17 22:54:37 carlfahl Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
double precision function potential(basis, g_dens, x, y, z)
|
||||
*
|
||||
* $Id: potential.F,v 1.8 2003-10-17 22:54:37 carlfahl Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
*
|
||||
* $Id: pottimes.fh,v 1.2 1999-07-29 00:53:57 d3e129 Exp $
|
||||
* $Id$
|
||||
*
|
||||
double precision time_init, time_make_poles, time_poles,
|
||||
$ time_direct
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
*
|
||||
* $Id: sint.f,v 1.3 2000-10-25 22:50:09 windus Exp $
|
||||
* $Id$
|
||||
*
|
||||
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
|
||||
C
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
subroutine solver(g, nx, ny, nz, tree, depth, lmax, levelbc,
|
||||
$ xlo, xhi, ylo, yhi, zlo, zhi, offt1done, otree)
|
||||
*
|
||||
* $Id: solver.F,v 1.6 2003-10-17 22:54:37 carlfahl Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
implicit none
|
||||
*
|
||||
* $Id: testcarttrans.f,v 1.3 1999-07-29 00:53:58 d3e129 Exp $
|
||||
* $Id$
|
||||
*
|
||||
integer lmax, npoly, numl, lmax2
|
||||
double precision drand
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
program test
|
||||
*
|
||||
* $Id: testcheby.f,v 1.2 1999-07-29 00:53:58 d3e129 Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
c
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
program test
|
||||
*
|
||||
* $Id: testfmm.F,v 1.4 2003-10-21 23:51:26 edo Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
c
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
*
|
||||
* $Id: testsolver.F,v 1.6 2003-10-17 22:54:37 carlfahl Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
SUBROUTINE VSINT(M,N,X,XT,MDIMX,WSAVE)
|
||||
*
|
||||
* $Id: vsint.f,v 1.4 2000-10-25 22:50:09 windus Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit double precision (a-h, o-z)
|
||||
C***BEGIN PROLOGUE VSINT
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
SUBROUTINE VSINT(M,N,X,XT,MDIMX,WSAVE)
|
||||
*
|
||||
* $Id: vsint.orig.f,v 1.2 1999-07-29 00:53:58 d3e129 Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit double precision (a-h, o-z)
|
||||
C***BEGIN PROLOGUE VSINT
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
*
|
||||
* $Id: xlm.fh,v 1.4 1999-07-29 00:53:58 d3e129 Exp $
|
||||
* $Id$
|
||||
*
|
||||
c
|
||||
c see xlminit in xlm.f for info on contents
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine xlm_norm(lmax, q, lq)
|
||||
*
|
||||
* $Id: xlm_poles.F,v 1.15 2003-10-17 22:54:37 carlfahl Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "xlm.fh"
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine fock_2e( geom1, ao_basis, mfock, jfac, kfac,
|
||||
$ tol2e1, oskel1, vg_dens, vg_fock, asym )
|
||||
c$Id: fock_2e.F,v 1.31 2009-01-16 05:32:29 niri Exp $
|
||||
c$Id$
|
||||
c
|
||||
c wrapper routine for ao_fock_2e and riscf_fock_2e
|
||||
c
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
block data cfock_data
|
||||
c
|
||||
c$Id: fock_2e_a.F,v 1.28 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c$Id$
|
||||
c
|
||||
#include "cfock.fh"
|
||||
data task_bf/-1/ ! Chunking of funstions per task
|
||||
|
|
@ -23,7 +23,7 @@ c see scf_init for input of task_chunks etc.
|
|||
implicit none
|
||||
#include "errquit.fh"
|
||||
c
|
||||
c $Id: fock_2e_a.F,v 1.28 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
#include "tcgmsg.fh"
|
||||
#include "global.fh"
|
||||
|
|
|
|||
|
|
@ -6,7 +6,7 @@
|
|||
$ dij, dik, dli, djk, dlj, dlk,
|
||||
$ fij, fik, fli, fjk, flj, flk )
|
||||
c
|
||||
c $Id: fock_2e_b.F,v 1.13 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
c Called by fock_2e_task once density matrix blocks have
|
||||
c been fetched.
|
||||
|
|
|
|||
|
|
@ -6,7 +6,7 @@
|
|||
$ dij, dik, dli, djk, dlj, dlk,
|
||||
$ fij, fik, fli, fjk, flj, flk )
|
||||
c
|
||||
c $Id: fock_2e_c.F,v 1.7 1995-12-04 22:28:58 rg240 Exp $
|
||||
c $Id$
|
||||
|
||||
implicit none
|
||||
c
|
||||
|
|
@ -88,7 +88,7 @@ c
|
|||
$ dij, dik, dli, djk, dlj, dlk,
|
||||
$ fij, fik, fli, fjk, flj, flk )
|
||||
c
|
||||
c $Id: fock_2e_c.F,v 1.7 1995-12-04 22:28:58 rg240 Exp $
|
||||
c $Id$
|
||||
|
||||
implicit none
|
||||
c
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine fock_2e_cam( geom1, ao_basis, mfock, jfac, kfac,
|
||||
$ tol2e1, oskel1, vg_dens, vg_fock, asym, doxc )
|
||||
c$Id: fock_2e_cam.F,v 1.2 2009-01-16 06:29:03 niri Exp $
|
||||
c$Id$
|
||||
c
|
||||
c wrapper routine for ao_fock_2e and riscf_fock_2e
|
||||
c
|
||||
|
|
|
|||
|
|
@ -10,7 +10,7 @@
|
|||
implicit none
|
||||
#include "cscfps.fh"
|
||||
c
|
||||
c $Id: fock_2e_cdf.F,v 1.2 1996-07-12 01:55:49 d3g681 Exp $
|
||||
c $Id$
|
||||
c
|
||||
c For the given ranges of i,j,k,l fetch the six blocks
|
||||
c of the density matrices (ij,ik,il,jk,jl,kl) and accumulate
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine fock_2e_est_task(geom, oskel, tol2e, task_size)
|
||||
*
|
||||
* $Id: fock_2e_et.F,v 1.7 2003-10-17 22:54:32 carlfahl Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -8,7 +8,7 @@
|
|||
#include "cscfps.fh"
|
||||
#include "cfock.fh"
|
||||
c
|
||||
c $Id: fock_2e_file.F,v 1.12 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
c Accumulate the contribution to the fock matrices from
|
||||
c integrals store in the integral file. Simply read thru
|
||||
|
|
|
|||
|
|
@ -191,7 +191,7 @@ c
|
|||
$ dij, dik, dli, djk, dlj, dlk,
|
||||
$ fij, fik, fli, fjk, flj, flk )
|
||||
c
|
||||
c $Id: fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
implicit none
|
||||
#include "nwc_const.fh"
|
||||
|
|
@ -398,7 +398,7 @@ c
|
|||
$ dij, dik, dli, djk, dlj, dlk,
|
||||
$ fij, fik, fli, fjk, flj, flk )
|
||||
c
|
||||
c $Id: fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
implicit none
|
||||
#include "nwc_const.fh"
|
||||
|
|
@ -571,7 +571,7 @@ c
|
|||
$ dij, dik, dli, djk, dlj, dlk,
|
||||
$ fij, fik, fli, fjk, flj, flk )
|
||||
c
|
||||
c $Id: fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
implicit none
|
||||
#include "nwc_const.fh"
|
||||
|
|
@ -752,7 +752,7 @@ c
|
|||
$ dij, dik, dli, djk, dlj, dlk,
|
||||
$ fij, fik, fli, fjk, flj, flk )
|
||||
c
|
||||
c $Id: fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
implicit none
|
||||
#include "nwc_const.fh"
|
||||
|
|
@ -939,7 +939,7 @@ c
|
|||
$ dij, dik, dli, djk, dlj, dlk,
|
||||
$ fij, fik, fli, fjk, flj, flk )
|
||||
c
|
||||
c $Id: fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
implicit none
|
||||
#include "nwc_const.fh"
|
||||
|
|
@ -1135,7 +1135,7 @@ c
|
|||
$ dij, dik, dli, djk, dlj, dlk,
|
||||
$ fij, fik, fli, fjk, flj, flk )
|
||||
c
|
||||
c $Id: fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
implicit none
|
||||
#include "nwc_const.fh"
|
||||
|
|
@ -1223,7 +1223,7 @@ c
|
|||
$ dij, dik, dli, djk, dlj, dlk,
|
||||
$ fij, fik, fli, fjk, flj, flk )
|
||||
c
|
||||
c $Id: fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
implicit none
|
||||
#include "nwc_const.fh"
|
||||
|
|
@ -1284,7 +1284,7 @@ c
|
|||
$ dij, dik, dli, djk, dlj, dlk,
|
||||
$ fij, fik, fli, fjk, flj, flk )
|
||||
c
|
||||
c $Id: fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
implicit none
|
||||
#include "nwc_const.fh"
|
||||
|
|
@ -1353,7 +1353,7 @@ c
|
|||
$ dij, dik, dli, djk, dlj, dlk,
|
||||
$ fij, fik, fli, fjk, flj, flk )
|
||||
c
|
||||
c $Id: fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
implicit none
|
||||
#include "nwc_const.fh"
|
||||
|
|
@ -1428,7 +1428,7 @@ c
|
|||
$ dij, dik, dli, djk, dlj, dlk,
|
||||
$ fij, fik, fli, fjk, flj, flk )
|
||||
c
|
||||
c $Id: fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
implicit none
|
||||
#include "nwc_const.fh"
|
||||
|
|
@ -1574,7 +1574,7 @@ c
|
|||
subroutine fock_2e_rep_label(nfock, nbf, jfac, kfac, tol2e,
|
||||
$ neri, ilab, jlab, klab, llab, eri, dens, fock)
|
||||
c
|
||||
c $Id: fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
@ -1660,7 +1660,7 @@ c
|
|||
subroutine fock_2e_rep_1_label(nfock, nbf, jfac, kfac, tol2e,
|
||||
$ neri, ilab, jlab, klab, llab, eri, dens, fock)
|
||||
c
|
||||
c $Id: fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
implicit none
|
||||
#include "nwc_const.fh"
|
||||
|
|
@ -1725,7 +1725,7 @@ c
|
|||
subroutine fock_2e_rep_2_label(nfock, nbf, jfac, kfac, tol2e,
|
||||
$ neri, ilab, jlab, klab, llab, eri, dens, fock)
|
||||
c
|
||||
c $Id: fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
implicit none
|
||||
#include "nwc_const.fh"
|
||||
|
|
@ -1789,7 +1789,7 @@ c
|
|||
subroutine fock_2e_rep_3_label(nfock, nbf, jfac, kfac, tol2e,
|
||||
$ neri, ilab, jlab, klab, llab, eri, dens, fock)
|
||||
c
|
||||
c $Id: fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
implicit none
|
||||
#include "nwc_const.fh"
|
||||
|
|
@ -1862,7 +1862,7 @@ c
|
|||
subroutine fock_2e_rep_4_label(nfock, nbf, jfac, kfac, tol2e,
|
||||
$ neri, ilab, jlab, klab, llab, eri, dens, fock)
|
||||
c
|
||||
c $Id: fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
implicit none
|
||||
#include "nwc_const.fh"
|
||||
|
|
@ -2006,7 +2006,7 @@ c
|
|||
subroutine fock_2e_rep_mod_label(nfock, nbf, jfac, kfac, tol2e,
|
||||
$ neri, labels, eri, dens, fock)
|
||||
c
|
||||
c $Id: fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
@ -2178,7 +2178,7 @@ c
|
|||
c$$$ subroutine fock_2e_rep_mod_1_label(nfock, nbf, jfac, kfac, tol2e,
|
||||
c$$$ $ neri, labels, eri, dens, fock)
|
||||
c$$$c
|
||||
c$$$c $Id: fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c$$$c $Id$
|
||||
c$$$c
|
||||
c$$$ implicit none
|
||||
c$$$#include "errquit.fh"
|
||||
|
|
@ -2260,7 +2260,7 @@ c$$$ end
|
|||
subroutine fock_2e_rep_mod_2_label(nfock, nbf, jfac, kfac, tol2e,
|
||||
$ neri, labels, eri, dens, fock)
|
||||
c
|
||||
c $Id: fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
implicit none
|
||||
#include "nwc_const.fh"
|
||||
|
|
@ -2317,7 +2317,7 @@ c
|
|||
subroutine fock_2e_rep_mod_3_label(nfock, nbf, jfac, kfac, tol2e,
|
||||
$ neri, labels, eri, dens, fock)
|
||||
c
|
||||
c $Id: fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
implicit none
|
||||
#include "nwc_const.fh"
|
||||
|
|
@ -2384,7 +2384,7 @@ c
|
|||
$ (nfock, nbf, jfac, kfac, tol2e,
|
||||
$ neri, labels, eri, dens, fock)
|
||||
c
|
||||
c $Id: fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
implicit none
|
||||
#include "nwc_const.fh"
|
||||
|
|
@ -2521,7 +2521,7 @@ c
|
|||
$ (nfock, nbf, jfac, kfac, tol2e,
|
||||
$ neri, labels, eri, dens, fock)
|
||||
c
|
||||
c $Id: fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
implicit none
|
||||
#include "nwc_const.fh"
|
||||
|
|
@ -2681,7 +2681,7 @@ c
|
|||
$ (nfock, nbf, jfac, kfac, tol2e,
|
||||
$ neri, labels, eri, dens, fock)
|
||||
c
|
||||
c $Id: fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
implicit none
|
||||
#include "nwc_const.fh"
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine fock_2e_report(kat, natoms)
|
||||
*
|
||||
* $Id: fock_2e_rep.F,v 1.2 1997-11-07 11:35:10 d3e129 Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "cfock.fh"
|
||||
|
|
|
|||
|
|
@ -4,7 +4,7 @@
|
|||
$ eri, scr,
|
||||
$ neri)
|
||||
c
|
||||
c $Id: fock_2e_slab.F,v 1.2 1996-10-10 20:32:02 d3g681 Exp $
|
||||
c $Id$
|
||||
c
|
||||
c Given a shell block of integrals from nwints,
|
||||
c compress out the zeroes, constrain for canonical
|
||||
|
|
|
|||
|
|
@ -16,7 +16,7 @@
|
|||
#include "cscfps.fh"
|
||||
#include "sym.fh"
|
||||
c
|
||||
c $Id: fock_2e_task.F,v 1.34 2005-12-15 21:39:16 edo Exp $
|
||||
c $Id$
|
||||
c
|
||||
c Given an block of atomic quartets, fetch the necessary blocks
|
||||
c of the density matrices, call fock_2e_b to add in
|
||||
|
|
|
|||
|
|
@ -4,7 +4,7 @@
|
|||
$ dij, dik, dli, djk, dlj, dlk, denmax)
|
||||
implicit none
|
||||
c
|
||||
c $Id: fock_densc.F,v 1.3 1996-08-19 15:18:06 d3g681 Exp $
|
||||
c $Id$
|
||||
c
|
||||
integer nfock
|
||||
integer i1, j1, k1, l1, i2, j2, k2, l2
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
subroutine fock_get_blk( narray, varray, ilo, ihi,
|
||||
$ jlo, jhi, buf, tmp)
|
||||
c
|
||||
c $Id: fock_get_blk.F,v 1.2 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
implicit none
|
||||
#include "global.fh"
|
||||
|
|
@ -60,7 +60,7 @@ c
|
|||
end
|
||||
subroutine get_atom_block(g_array, basis, iat, jat, buf,
|
||||
$ idim, jdim)
|
||||
C$Id: fock_get_blk.F,v 1.2 2003-10-17 22:54:32 carlfahl Exp $
|
||||
C$Id$
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
#include "global.fh"
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine fock_j_fit(nmat, g_dens, g_j)
|
||||
c
|
||||
c $Id: fock_j_fit.F,v 1.4 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
c Wrapper routine for AO-basis J matrices with fitting
|
||||
c
|
||||
|
|
@ -23,7 +23,7 @@ c
|
|||
subroutine fock_j_fit_gen(nmat, g_dens, g_j, Tvec, have_Tvec,
|
||||
& do_init)
|
||||
c
|
||||
c $Id: fock_j_fit.F,v 1.4 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
c Wrapper routine for AO-basis J matrices with fitting
|
||||
c
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine fock_eri_label_scale(neri, q4, i, j, k, l, eri)
|
||||
c
|
||||
c$Id: fock_labscal.F,v 1.1 1995-12-13 01:25:09 d3g681 Exp $
|
||||
c$Id$
|
||||
c
|
||||
implicit none
|
||||
integer neri, i(neri), j(neri), k(neri), l(neri)
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
subroutine fock_eri_scale( ilo, ihi, jlo, jhi,
|
||||
$ klo, khi, llo, lhi, eri )
|
||||
c
|
||||
c $Id: fock_scale.F,v 1.1 1995-12-13 01:25:11 d3g681 Exp $
|
||||
c $Id$
|
||||
c
|
||||
implicit none
|
||||
integer ilo, ihi, jlo, jhi, klo, khi, llo, lhi
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
subroutine fock_upd_blk( nfock, vfock, ilo, ihi,
|
||||
$ jlo, jhi, fac, buf, tmp )
|
||||
c
|
||||
c $Id: fock_upd_blk.F,v 1.2 2003-10-17 22:54:32 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
implicit none
|
||||
#include "global.fh"
|
||||
|
|
@ -41,7 +41,7 @@ c
|
|||
c
|
||||
end
|
||||
subroutine upd_atom_block(g_array, basis, iat, jat, buf)
|
||||
C$Id: fock_upd_blk.F,v 1.2 2003-10-17 22:54:32 carlfahl Exp $
|
||||
C$Id$
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
#include "global.fh"
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
subroutine fock_xc(geom, nbf_ao, ao_bas_han,
|
||||
& nfock, g_dens, g_xc, l3d)
|
||||
c
|
||||
c $Id: fock_xc.F,v 1.33 2005-10-07 19:48:04 edo Exp $
|
||||
c $Id$
|
||||
c
|
||||
c Wrapper routine for AO-basis XC matrices without fitting
|
||||
c
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
integer function ga_create_atom_blocked(geom, basis, name)
|
||||
C$Id: ga_atom_blk.F,v 1.9 2003-10-21 23:51:25 edo Exp $
|
||||
C$Id$
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
#include "mafdecls.fh"
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
integer function ga_create_cont_blocked(basis, name)
|
||||
C$Id: ga_cont_blk.F,v 1.2 2003-10-17 22:54:32 carlfahl Exp $
|
||||
C$Id$
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
#include "mafdecls.fh"
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
subroutine ga_mat_to_vec(g_m, ilo, ihi, jlo, jhi, g_v, klo, col,
|
||||
$ scale, op)
|
||||
*
|
||||
* $Id: ga_mat_to_vec.F,v 1.6 2003-10-21 23:51:25 edo Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
subroutine ga_orthog_mos(basis, g_vecs)
|
||||
C$Id: ga_orth_mos.F,v 1.4 2003-10-17 22:54:32 carlfahl Exp $
|
||||
C$Id$
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
#include "bas.fh"
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
*
|
||||
* $Id: graveyard,v 1.3 2003-10-17 22:54:32 carlfahl Exp $
|
||||
* $Id$
|
||||
*
|
||||
|
||||
#ifndef ADRIANS_CRAP
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine int2e_file_balance
|
||||
*
|
||||
* $Id: int2e_balance.F,v 1.9 2009-03-09 23:10:52 d3p307 Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
block data cint2efdata
|
||||
*
|
||||
* $Id: int2e_file.F,v 1.57 2003-12-25 17:10:05 edo Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "cint2efile.fh"
|
||||
|
|
|
|||
|
|
@ -4,7 +4,7 @@
|
|||
data ocache /.false./
|
||||
end
|
||||
subroutine int_1e_ga(ibas, jbas, g, integ_type, oskel)
|
||||
C$Id: int_1e_ga.F,v 1.39 2005/04/08 06:29:10 marat Exp $
|
||||
C$Id$
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
#include "cint1cache.fh"
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine int_dip_ga(ibas, jbas, g_x, g_y, g_z)
|
||||
*
|
||||
* $Id: int_dip_ga.F,v 1.3 2003-10-17 22:54:33 carlfahl Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
@ -122,7 +122,7 @@ c
|
|||
subroutine int_qdr_ga(ibas, jbas, g_xx, g_xy, g_xz,
|
||||
& g_yy, g_yz, g_zz)
|
||||
*
|
||||
* $Id: int_qdr_ga.F,v 1.3 2003-10-17 22:54:33 carlfahl Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -20,7 +20,7 @@ c
|
|||
end
|
||||
subroutine testlocalize(rtdb)
|
||||
*
|
||||
* $Id: localize.F,v 1.12 2003-10-21 23:51:25 edo Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
subroutine matrix_exp(g_k)
|
||||
C$Id: matrix_exp.F,v 1.12 2003-10-17 22:54:33 carlfahl Exp $
|
||||
C$Id$
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
#include "global.fh"
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
subroutine movecs_fragment(rtdb, geom, basis,
|
||||
$ module, iset, nclosed, nopen, g_vecs, evals)
|
||||
*
|
||||
* $Id: movecs_frag.F,v 1.13 2006-08-07 16:28:47 bert Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine movecs_lock(geom, basis, g_old, g_new, evals, occ)
|
||||
*
|
||||
* $Id: movecs_lock.F,v 1.8 2003-10-17 22:54:33 carlfahl Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine movecs_fix_phase(g_vecs)
|
||||
*
|
||||
* $Id: movecs_phase.F,v 1.3 2003-10-17 22:54:33 carlfahl Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
$ g_vecs, title,
|
||||
$ oevals, evals, oirs, irs, oocc, occ)
|
||||
*
|
||||
* $Id: movecs_pr_anal.F,v 1.17 2008-11-26 17:07:09 bert Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine movecs_project(rtdb, nmo, geom, basis, g_vecs,iset,
|
||||
A calling_module, k_eval)
|
||||
C$Id: movecs_proj.F,v 1.21 2005-07-21 01:58:04 edo Exp $
|
||||
C$Id$
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
#include "rtdb.fh"
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine movecs_rotate(rtdb, geom, basis, nset, g_vecs,
|
||||
. evals, foccs)
|
||||
C$Id: movecs_rotate.F,v 1.16 2005-12-07 05:34:57 edo Exp $
|
||||
C$Id$
|
||||
implicit none
|
||||
#include "rtdb.fh"
|
||||
#include "mafdecls.fh"
|
||||
|
|
@ -355,7 +355,7 @@ c
|
|||
c
|
||||
c
|
||||
subroutine sym_movecs_apply_rot(basis, matrix, v, t)
|
||||
C$Id: movecs_rotate.F,v 1.16 2005-12-07 05:34:57 edo Exp $
|
||||
C$Id$
|
||||
implicit none
|
||||
#include "geom.fh"
|
||||
#include "sym.fh"
|
||||
|
|
@ -477,7 +477,7 @@ c
|
|||
end
|
||||
subroutine sym_bas_rot(geom, matrix, r, maxf, ang_max,
|
||||
& otransform)
|
||||
C$Id: movecs_rotate.F,v 1.16 2005-12-07 05:34:57 edo Exp $
|
||||
C$Id$
|
||||
implicit none
|
||||
#include "geom.fh"
|
||||
#include "bas.fh"
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
Subroutine mull_pop( geom, basis, iga_dens,iga_s, string)
|
||||
|
||||
C$Id: mull_pop.F,v 1.16 2003-10-17 22:54:33 carlfahl Exp $
|
||||
C$Id$
|
||||
Implicit none
|
||||
#include "errquit.fh"
|
||||
integer geom,basis
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
subroutine multipole_density(basis, center, lmax,
|
||||
& g_dens, moments, len_moments)
|
||||
*
|
||||
* $Id: multipole.F,v 1.11 2003-10-17 22:54:33 carlfahl Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
subroutine print_aoints(basis)
|
||||
C$Id: print_aoints.F,v 1.3 2003-10-17 22:54:33 carlfahl Exp $
|
||||
C$Id$
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
#include "mafdecls.fh"
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
integer nints
|
||||
integer i(*), j(*), k(*), l(*)
|
||||
double precision g(*)
|
||||
c $Id: print_integ.F,v 1.2 1996-05-14 18:00:04 d3g681 Exp $
|
||||
c $Id$
|
||||
integer m
|
||||
c
|
||||
c Debug printing of a list of labelled integrals
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine rhf_dens_to_mo(rtdb, geom, basis, nelec, nbf, nmo,
|
||||
$ tol2e, g_dens, g_mocf, oskel, evals )
|
||||
C $Id: rhf_dens_mo.F,v 1.16 2005-10-27 00:12:45 edo Exp $
|
||||
C $Id$
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
#include "mafdecls.fh"
|
||||
|
|
|
|||
|
|
@ -4,7 +4,7 @@ C rhf_fock -- Compute and return a complete Fock matrix, along with
|
|||
C one- and two-electron energies.
|
||||
C
|
||||
C REVISION
|
||||
C $Id: rhf_fock.F,v 1.2 2003-10-17 22:54:33 carlfahl Exp $
|
||||
C $Id$
|
||||
C
|
||||
C SYNOPSIS
|
||||
Subroutine RHF_Fock( Geom, Basis, G_Dens, Tol2e, OSkel,
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
subroutine rhf_fock_2e( geom, basis, g_dens, g_fock, tol2e,
|
||||
$ ocoul, oexch, oskel )
|
||||
*
|
||||
* $Id: rhf_fock_2e.F,v 1.18 2000-04-27 21:00:03 zzhang Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
c
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# $Id: ri.notes,v 1.3 1999-07-29 00:54:38 d3e129 Exp $
|
||||
# $Id$
|
||||
|
||||
|
||||
coulumb interaction via RI
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
integer maxbases, dim, riscf_info, nbases
|
||||
C$Id: riscf.fh,v 1.2 1996-02-07 00:41:24 vg038 Exp $
|
||||
C$Id$
|
||||
parameter (maxbases = 16)
|
||||
parameter (dim = 6*maxbases)
|
||||
C
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
subroutine riscf_dovecs ( doit, g_vec )
|
||||
C$Id: riscf_dovecs.F,v 1.1 1995-12-29 02:04:12 vg038 Exp $
|
||||
C$Id$
|
||||
C switches on use of MO vectors (Ken Dyalls proposal) for RI-SCF
|
||||
implicit none
|
||||
#include "cfock.fh"
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine riscf_fock_2e(geom1, ao_basis, ri_basis, nfock,
|
||||
$ fcoul, fexch, tol2e1, oskeleton, g_dens, g_fock)
|
||||
C$Id: riscf_fock.F,v 1.14 2003-10-17 22:54:33 carlfahl Exp $
|
||||
C$Id$
|
||||
C calculate the coulomb and exchange contribution to the Fock matrix
|
||||
C from the density matrix and the transformed three-center ERIs
|
||||
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
logical function riscf_init (rtdb, geom, ao_basis, ri_basis,
|
||||
$ tol2e)
|
||||
C$Id: riscf_init.F,v 1.16 2003-10-17 22:54:33 carlfahl Exp $
|
||||
C$Id$
|
||||
|
||||
C calculate three center ERIs, transform them with V**(-1/2)
|
||||
C (V-approximation: V(i,j)=(i|j))
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
subroutine riscf_put_dra ( da_three, scr, indx, nij, Nff, npair,
|
||||
$ ndone, g_three, req )
|
||||
*
|
||||
* $Id: riscf_io.F,v 1.7 2003-10-17 22:54:33 carlfahl Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
block data riscf_three_eri_list
|
||||
C$Id: riscf_list.F,v 1.9 1996-10-03 23:54:45 vg038 Exp $
|
||||
C$Id$
|
||||
implicit none
|
||||
#include "riscf.fh"
|
||||
data riscf_info / dim*0 /
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
subroutine riscf_square (ao_basis, g_three, g_sthree, three,
|
||||
$ sthree, g_indx, indx, t, nt, nbf, nsh, mxbf, nproc, odisk)
|
||||
|
||||
C$Id: riscf_square.F,v 1.4 2004-09-07 06:11:22 windus Exp $
|
||||
C$Id$
|
||||
|
||||
C get integrals from compressed array g_three and blow up to square matrix
|
||||
C g_sthree (both GAs)
|
||||
|
|
|
|||
Some files were not shown because too many files have changed in this diff Show more
Loading…
Add table
Add a link
Reference in a new issue