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Put rtdb first in int_normalize call

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This commit is contained in:
Kenneth Dyall 2000-02-04 19:58:08 +00:00
parent 948b0649f3
commit 78962c3ef6
20 changed files with 51 additions and 51 deletions
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2
src/develop/jantest.F
View file

@ -37,7 +37,7 @@ c
$ call errquit('scf_init: bas_create?', 0)
if (.not. bas_rtdb_load(rtdb, geom, basis, 'ao basis'))
$ call errquit('scf_init: no ao basis set', 0)
if (.not.int_normalize(basis,rtdb))
if (.not.int_normalize(rtdb,basis))
$ call errquit('scf:int_normalize failed', 0)
if (.not. bas_numbf(basis, nbf)) call errquit
$ ('scf_init: basis info',0)

4
src/develop/kgdtest.F
View file

@ -1,4 +1,4 @@
c $Id: kgdtest.F,v 1.8 2000-02-04 01:30:24 mg201 Exp $
c $Id: kgdtest.F,v 1.9 2000-02-04 19:53:15 mg201 Exp $
logical function kgdtest (rtdb)
implicit none
#include "mafdecls.fh"
@ -87,7 +87,7 @@ c
c
basis_id = basis + BASIS_HANDLE_OFFSET
nshell = ncont_tot_gb(basis_id)
if (.not.int_normalize(basis,rtdb)) call errquit
if (.not.int_normalize(rtdb,basis)) call errquit
& ('kgdtest_rel1e: error normalizing ',911)
c
call int_init(rtdb,1,basis)

4
src/develop/rak18.F
View file

@ -1,5 +1,5 @@
*
* $Id: rak18.F,v 1.4 2000-02-04 01:30:24 mg201 Exp $
* $Id: rak18.F,v 1.5 2000-02-04 19:53:15 mg201 Exp $
*
logical function task_computeSld(rtdb)
implicit none
@ -66,7 +66,7 @@ c
& ('task_computeSld: bas_numcont failed?',911)
*
*normalize basis set
if (.not.int_normalize(basis,rtdb)) call errquit
if (.not.int_normalize(rtdb,basis)) call errquit
& ('task_computeSld: int_normalize failed?',911)
*
* initialize the integral API

4
src/develop/rak20.F
View file

@ -1,6 +1,6 @@
logical function task_pderiv(rtdb)
*
* $Id: rak20.F,v 1.7 2000-02-04 01:30:24 mg201 Exp $
* $Id: rak20.F,v 1.8 2000-02-04 19:53:15 mg201 Exp $
*
***********************************************************************
* This is about the nuclear coordinate derivatives of multicenter
@ -101,7 +101,7 @@ c
c
write(6,*)' geom/basis loaded'
c
if (.not.int_normalize(basis,rtdb)) stop ' norm error 1'
if (.not.int_normalize(rtdb,basis)) stop ' norm error 1'
c
if (.not. bas_print(basis))
$ call errquit(' basis print failed', 0)

4
src/develop/rak22.F
View file

@ -1,5 +1,5 @@
*
* $Id: rak22.F,v 1.5 2000-02-04 01:30:24 mg201 Exp $
* $Id: rak22.F,v 1.6 2000-02-04 19:53:15 mg201 Exp $
*
logical function task_accy(rtdb)
implicit none
@ -35,7 +35,7 @@ c
if (.not.bas_print(basis)) stop ' print error'
if (.not.gbs_map_print(basis)) stop ' gbs_map_print 2?'
endif
if (.not.int_normalize(basis,rtdb)) stop ' norm error 1'
if (.not.int_normalize(rtdb,basis)) stop ' norm error 1'
if (.not.bas_numcont(basis,nshell)) stop 'bas_numcont fe'
if (.not.bas_high_angular(basis,Lmax)) stop 'bas_ha fe'
c

4
src/develop/rak23.F
View file

@ -1,5 +1,5 @@
*
* $Id: rak23.F,v 1.8 2000-02-04 01:30:24 mg201 Exp $
* $Id: rak23.F,v 1.9 2000-02-04 19:53:16 mg201 Exp $
*
logical function raktask_intdd(rtdb)
* test the second derivative integrals api
@ -41,7 +41,7 @@ c
c
write(luout,*)' geom/basis loaded'
c
if (.not.int_normalize(basis,rtdb)) stop ' norm error 1'
if (.not.int_normalize(rtdb,basis)) stop ' norm error 1'
c
if (.not. bas_print(basis))
$ call errquit(' basis print failed', 0)

4
src/develop/rak24.F
View file

@ -1,5 +1,5 @@
*
* $Id: rak24.F,v 1.4 2000-02-04 01:30:24 mg201 Exp $
* $Id: rak24.F,v 1.5 2000-02-04 19:53:16 mg201 Exp $
*
logical function raktask_ecppe(rtdb)
*
@ -45,7 +45,7 @@ c
& ('task_ecppe: bas_numcont failed?',911)
*
*normalize basis set
if (.not.int_normalize(basis,rtdb)) call errquit
if (.not.int_normalize(rtdb,basis)) call errquit
& ('task_ecppe: int_normalize failed?',911)
if (.not.bas_print(basis)) stop ' err bas_print'
if (.not.gbs_map_print(basis)) stop ' err bas_print'

4
src/develop/rak25.F
View file

@ -1,6 +1,6 @@
logical function task_ecp_deriv_check(rtdb)
implicit none
* $Id: rak25.F,v 1.5 2000-02-04 01:30:24 mg201 Exp $
* $Id: rak25.F,v 1.6 2000-02-04 19:53:16 mg201 Exp $
c
#include "stdio.fh"
#include "mafdecls.fh"
@ -36,7 +36,7 @@ c
c
write(6,*)' geom/basis loaded'
c
if (.not.int_normalize(basis,rtdb)) stop ' norm error 1'
if (.not.int_normalize(rtdb,basis)) stop ' norm error 1'
c
if (.not. bas_print(basis))
$ call errquit(' basis print failed', 0)

4
src/develop/rak26.F
View file

@ -1,6 +1,6 @@
logical function task_ecp_print_integrals(rtdb)
implicit none
* $Id: rak26.F,v 1.3 2000-02-04 01:30:24 mg201 Exp $
* $Id: rak26.F,v 1.4 2000-02-04 19:53:16 mg201 Exp $
c
#include "stdio.fh"
#include "mafdecls.fh"
@ -34,7 +34,7 @@ c
c
write(6,*)' geom/basis loaded'
c
if (.not.int_normalize(basis,rtdb)) stop ' norm error 1'
if (.not.int_normalize(rtdb,basis)) stop ' norm error 1'
c
if (.not. bas_print(basis))
$ call errquit(' basis print failed', 0)

4
src/develop/rak27.F
View file

@ -1,6 +1,6 @@
logical function task_hondo_deriv_check(rtdb)
implicit none
* $Id: rak27.F,v 1.3 2000-02-04 01:30:24 mg201 Exp $
* $Id: rak27.F,v 1.4 2000-02-04 19:53:16 mg201 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
@ -40,7 +40,7 @@ c
c
write(6,*)' geom/basis loaded'
c
if (.not.int_normalize(basis,rtdb)) stop ' norm error 1'
if (.not.int_normalize(rtdb,basis)) stop ' norm error 1'
c
if (.not. bas_print(basis))
$ call errquit(' basis print failed', 0)

4
src/develop/rak30.F
View file

@ -1,5 +1,5 @@
*
* $Id: rak30.F,v 1.5 2000-02-04 01:30:24 mg201 Exp $
* $Id: rak30.F,v 1.6 2000-02-04 19:53:16 mg201 Exp $
*
logical function raktask_intdd_3c(rtdb)
implicit none
@ -41,7 +41,7 @@ c
write(luout,*)' geom/basis loaded'
call util_flush(luout)
c
if (.not.int_normalize(basis,rtdb)) stop ' norm error 1'
if (.not.int_normalize(rtdb,basis)) stop ' norm error 1'
c
if (.not. bas_print(basis))
$ call errquit(' basis print failed', 0)

28
src/develop/raktest.F
View file

@ -1,6 +1,6 @@
logical function raktest(rtdb)
implicit none
c $Id: raktest.F,v 1.94 2000-02-04 01:30:24 mg201 Exp $
c $Id: raktest.F,v 1.95 2000-02-04 19:53:16 mg201 Exp $
#include "mafdecls.fh"
#include "rtdb.fh"
#include "context.fh"
@ -351,11 +351,11 @@ c
if (.not. bas_print(basis))
$ call errquit(' basis print failed', 0)
write(6,*)' first normalize'
if (.not.int_normalize(basis,rtdb)) stop ' norm error 1'
if (.not.int_normalize(rtdb,basis)) stop ' norm error 1'
if (.not. bas_print(basis))
$ call errquit(' basis print failed', 0)
write(6,*)' second normalize'
if (.not.int_normalize(basis,rtdb)) stop ' norm error 2'
if (.not.int_normalize(rtdb,basis)) stop ' norm error 2'
if (.not. bas_print(basis))
$ call errquit(' basis print failed', 0)
c
@ -452,7 +452,7 @@ c
if (.not. bas_print(sp_basis))
$ call errquit(' sp_basis print failed', 0)
write(6,*)' first normalize'
if (.not.int_normalize(sp_basis,rtdb)) stop ' norm error 1'
if (.not.int_normalize(rtdb,sp_basis)) stop ' norm error 1'
if (.not. bas_print(sp_basis))
$ call errquit(' sp_basis print failed', 0)
if (.not.bas_numbf(sp_basis,nbf_sp)) call errquit
@ -1199,7 +1199,7 @@ c
c
basis_id = basis + BASIS_HANDLE_OFFSET
nshell = ncont_tot_gb(basis_id)
if (.not.int_normalize(basis,rtdb)) call errquit
if (.not.int_normalize(rtdb,basis)) call errquit
& ('raktest_3ctr: error normalizing ',911)
c
call int_init(rtdb,1,basis)
@ -2409,9 +2409,9 @@ c... get memory requirements for non-segmented basis
write(luout,*)' ns: two electron scratch buffer size:',mxs2
call int_terminate()
call int_init(rtdb,2,bases)
if(.not.int_normalize(basisseg,rtdb)) call errquit
if(.not.int_normalize(rtdb,basisseg)) call errquit
& ('raktest_gc: int_normalize seg failed',911)
if(.not.int_normalize(basisns,rtdb)) call errquit
if(.not.int_normalize(rtdb,basisns)) call errquit
& ('raktest_gc: int_normalize ns failed',911)
write(6,*)' after normalization'
status = bas_print(basisseg)
@ -2809,7 +2809,7 @@ c
if (.not.bas_rtdb_load(rtdb,geom,basis,'ao sp_basis'))
& call errquit
& ('bas_rtdb_load failed',911)
if (.not.int_normalize(basis,rtdb)) stop ' norm error 1'
if (.not.int_normalize(rtdb,basis)) stop ' norm error 1'
c
if (.not.geom_print(geom)) stop ' print error'
if (.not.bas_print(basis)) stop ' print error'
@ -2915,7 +2915,7 @@ c
*ecp: & ('bas_rtdb_load failed',911)
if (.not.bas_print(ecpid)) stop ' print error'
c
if (.not.int_normalize(basis,rtdb)) stop ' norm error 1'
if (.not.int_normalize(rtdb,basis)) stop ' norm error 1'
if (.not.bas_print(basis)) stop ' print error'
if (.not.gbs_map_print(basis)) stop ' gbs map print error'
if (.not.bas_print(ecpid)) stop ' print error'
@ -2983,7 +2983,7 @@ c
ignore = ignore.and.geom_rtdb_load(rtdb,geom,'geometry')
ignore = ignore.and.bas_create(basao,'ao basis')
ignore = ignore.and.bas_rtdb_load(rtdb,geom,basao,'ao basis')
ignore = ignore.and.int_normalize(basao,rtdb)
ignore = ignore.and.int_normalize(rtdb,basao)
ignore = ignore.and.geom_print(geom)
ignore = ignore.and.bas_print(basao)
ignore = ignore.and.gbs_map_print(basao)
@ -3259,7 +3259,7 @@ c
& ('bas_rtdb_load failed',911)
if (.not.bas_print(basis)) stop ' print error'
if (.not.rtdb_print(rtdb,.false.)) stop ' rtdb_p 2?'
if (.not.int_normalize(basis,rtdb)) stop ' norm error 1'
if (.not.int_normalize(rtdb,basis)) stop ' norm error 1'
call int_init(rtdb,1,basis)
c
if (.not.geom_ncent(geom,nat)) stop 'geom_ncent fe'
@ -3910,7 +3910,7 @@ c
if (.not.bas_print(basis)) stop ' print error'
if (.not.gbs_map_print(basis)) stop ' print error'
if (.not.rtdb_print(rtdb,.false.)) stop ' rtdb_p 2?'
if (.not.int_normalize(basis,rtdb)) stop ' norm error 1'
if (.not.int_normalize(rtdb,basis)) stop ' norm error 1'
call intd_init(rtdb,1,basis)
call int_mem_print()
c
@ -4195,7 +4195,7 @@ c
& ('bas_rtdb_load failed',911)
if (.not.bas_print(basis)) stop ' print error'
if (.not.rtdb_print(rtdb,.false.)) stop ' rtdb_p 2?'
if (.not.int_normalize(basis,rtdb)) stop ' norm error 1'
if (.not.int_normalize(rtdb,basis)) stop ' norm error 1'
c
call intd_init(rtdb,1,basis)
if (.not.geom_ncent(geom,nat)) stop 'geom_ncent fe'
@ -4795,7 +4795,7 @@ c
if (.not.bas_print(basis)) stop ' print error'
if (.not.gbs_map_print(basis)) stop ' gbs_map_print 2?'
endif
if (.not.int_normalize(basis,rtdb)) stop ' norm error 1'
if (.not.int_normalize(rtdb,basis)) stop ' norm error 1'
if (.not.bas_numcont(basis,nshell)) stop 'bas_numcont fe'
if (.not.bas_high_angular(basis,Lmax)) stop 'bas_ha fe'
c

4
src/develop/rjhtest.F
View file

@ -1,6 +1,6 @@
logical function rjhtest(rtdb)
*
* $Id: rjhtest.F,v 1.22 2000-02-04 01:30:25 mg201 Exp $
* $Id: rjhtest.F,v 1.23 2000-02-04 19:53:16 mg201 Exp $
*
implicit none
#include "global.fh"
@ -39,7 +39,7 @@ c
$ call errquit('scf_init: bas_create?', 0)
if (.not. bas_rtdb_load(rtdb, geom, basis, 'ao basis'))
$ call errquit('scf_init: no ao basis set', 0)
if (.not.int_normalize(basis,rtdb))
if (.not.int_normalize(rtdb,basis))
$ call errquit('scf:int_normalize failed', 0)
if (.not. bas_numbf(basis, nbf)) call errquit
$ ('scf_init: basis info',0)

4
src/develop/rjhtrans.F
View file

@ -1,6 +1,6 @@
logical function jvltest2(rtdb)
*
* $Id: rjhtrans.F,v 1.6 2000-02-04 01:30:25 mg201 Exp $
* $Id: rjhtrans.F,v 1.7 2000-02-04 19:53:17 mg201 Exp $
*
implicit none
#include "global.fh"
@ -63,7 +63,7 @@ c
$ call errquit('scf_init: no ao basis set', 0)
if (.not. bas_numbf(basis, nbf)) call errquit
$ ('scf_init: basis info',0)
if (.not.int_normalize(basis,rtdb))
if (.not.int_normalize(rtdb,basis))
$ call errquit('scf:int_normalize failed', 0)
c
c Read the MO vectors and evals from a UHF calculation

4
src/dplot/dplot.F
View file

@ -1,6 +1,6 @@
Logical Function DPlot(rtdb)
*
* $Id: dplot.F,v 1.14 2000-02-04 01:32:11 mg201 Exp $
* $Id: dplot.F,v 1.15 2000-02-04 19:54:25 mg201 Exp $
*
Implicit None
*
@ -258,7 +258,7 @@ c
& Call ErrQuit('DPlot: Bas_Create failed',0)
If (.not.Bas_RTDB_Load(rtdb,Geom,AO_Bas_Han,'ao basis'))
& Call ErrQuit('DPlot: Bas_RTDB_Load failed',0)
If (.not.Int_Normalize(AO_Bas_Han,rtdb))
If (.not.Int_Normalize(rtdb,AO_Bas_Han))
& Call ErrQuit('DPlot: Int_Normalize failed',0)
If (.not.Bas_NumBF(AO_bas_han,nBF_AO))
& Call ErrQuit('DPlot: Bas_NumBF failed',0)

4
src/esp/esp_malloc.F
View file

@ -1,6 +1,6 @@
subroutine esp_malloc
c
c $Id: esp_malloc.F,v 1.7 2000-02-04 01:32:48 mg201 Exp $
c $Id: esp_malloc.F,v 1.8 2000-02-04 19:55:03 mg201 Exp $
c
implicit none
c
@ -61,7 +61,7 @@ c
c
c initialize integrals
c
if(.not.int_normalize(ibasis,irtdb))
if(.not.int_normalize(irtdb,ibasis))
+ call errquit('esp: int_normalize failed',me)
call int_init(irtdb,1,ibasis)
c

4
src/gradients/gradients.F
View file

@ -1,5 +1,5 @@
logical function gradients(rtdb)
c$Id: gradients.F,v 1.25 2000-02-04 01:35:29 mg201 Exp $
c$Id: gradients.F,v 1.26 2000-02-04 19:55:53 mg201 Exp $
implicit none
#include "mafdecls.fh"
#include "global.fh"
@ -40,7 +40,7 @@ c
$ call errquit('gradients: bas_create?', 0)
if (.not. bas_rtdb_load(rtdb, geom, basis, 'ao basis'))
$ call errquit('gradients: no ao basis ', 0)
if(.not. int_normalize(basis,rtdb))
if(.not. int_normalize(rtdb,basis))
$ call errquit('gradients: normalization failed',911)
c
c Figure out the numer of electrons from the required total

4
src/hessian/analytic/hess_init.F
View file

@ -1,5 +1,5 @@
C
C $Id: hess_init.F,v 1.3 2000-02-04 01:36:57 mg201 Exp $
C $Id: hess_init.F,v 1.4 2000-02-04 19:57:09 mg201 Exp $
C
subroutine hess_init(rtdb)
c
@ -52,7 +52,7 @@ c
call intdd_init(rtdb,1,basis)
write(6,*) 'after the call to intdd_init'
call flush(6)
status = int_normalize(basis,rtdb)
status = int_normalize(rtdb,basis)
write(6,*) 'after the call to int_normalize'
call flush(6)
c

4
src/hessian/scf_hessian.F
View file

@ -1,5 +1,5 @@
logical function scf_hessian(rtdb)
* $Id: scf_hessian.F,v 1.6 2000-02-04 01:36:26 mg201 Exp $
* $Id: scf_hessian.F,v 1.7 2000-02-04 19:56:37 mg201 Exp $
implicit none
#include "mafdecls.fh"
#include "global.fh"
@ -49,7 +49,7 @@ c
$ call errquit('hessian: bas_create?', 0)
if (.not. bas_rtdb_load(rtdb, geom, basis, 'ao basis'))
$ call errquit('hessian: no ao basis ', 0)
if(.not. int_normalize(basis,rtdb))
if(.not. int_normalize(rtdb,basis))
$ call errquit('hessian: normalization failed',911)
c
if (ga_nodeid().eq.0) then

4
src/mcscf/mcscf.F
View file

@ -1,6 +1,6 @@
logical function mcscf( rtdb )
*
* $Id: mcscf.F,v 1.61 2000-02-04 01:38:00 mg201 Exp $
* $Id: mcscf.F,v 1.62 2000-02-04 19:58:08 mg201 Exp $
*
implicit none
#include "mafdecls.fh"
@ -228,7 +228,7 @@ c
$ 5x,35('-'))
endif
c
if (.not.int_normalize(basis,rtdb))
if (.not.int_normalize(rtdb,basis))
& call errquit('mcscf:int_normalize failed',0)
c
c See if we are already converged