From 78962c3ef6f7677dfa758cb23d6e5d73c8c8d015 Mon Sep 17 00:00:00 2001 From: Kenneth Dyall Date: Fri, 4 Feb 2000 19:58:08 +0000 Subject: [PATCH] Put rtdb first in int_normalize call --- src/develop/jantest.F | 2 +- src/develop/kgdtest.F | 4 ++-- src/develop/rak18.F | 4 ++-- src/develop/rak20.F | 4 ++-- src/develop/rak22.F | 4 ++-- src/develop/rak23.F | 4 ++-- src/develop/rak24.F | 4 ++-- src/develop/rak25.F | 4 ++-- src/develop/rak26.F | 4 ++-- src/develop/rak27.F | 4 ++-- src/develop/rak30.F | 4 ++-- src/develop/raktest.F | 28 ++++++++++++++-------------- src/develop/rjhtest.F | 4 ++-- src/develop/rjhtrans.F | 4 ++-- src/dplot/dplot.F | 4 ++-- src/esp/esp_malloc.F | 4 ++-- src/gradients/gradients.F | 4 ++-- src/hessian/analytic/hess_init.F | 4 ++-- src/hessian/scf_hessian.F | 4 ++-- src/mcscf/mcscf.F | 4 ++-- 20 files changed, 51 insertions(+), 51 deletions(-) diff --git a/src/develop/jantest.F b/src/develop/jantest.F index 06e0361a04..7b38cfbb93 100644 --- a/src/develop/jantest.F +++ b/src/develop/jantest.F @@ -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) diff --git a/src/develop/kgdtest.F b/src/develop/kgdtest.F index 29d42c62c2..993dfb58b6 100644 --- a/src/develop/kgdtest.F +++ b/src/develop/kgdtest.F @@ -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) diff --git a/src/develop/rak18.F b/src/develop/rak18.F index 1b9d3c46f5..1524fc2dc0 100644 --- a/src/develop/rak18.F +++ b/src/develop/rak18.F @@ -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 diff --git a/src/develop/rak20.F b/src/develop/rak20.F index 3f732c5658..378e226e3f 100644 --- a/src/develop/rak20.F +++ b/src/develop/rak20.F @@ -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) diff --git a/src/develop/rak22.F b/src/develop/rak22.F index e7e9df4fb3..a2fcb12da9 100644 --- a/src/develop/rak22.F +++ b/src/develop/rak22.F @@ -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 diff --git a/src/develop/rak23.F b/src/develop/rak23.F index f509fcb0c0..e438c2e879 100644 --- a/src/develop/rak23.F +++ b/src/develop/rak23.F @@ -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) diff --git a/src/develop/rak24.F b/src/develop/rak24.F index 88785ad2f1..37f15e2bb4 100644 --- a/src/develop/rak24.F +++ b/src/develop/rak24.F @@ -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' diff --git a/src/develop/rak25.F b/src/develop/rak25.F index 0f12019e1f..43f8569204 100644 --- a/src/develop/rak25.F +++ b/src/develop/rak25.F @@ -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) diff --git a/src/develop/rak26.F b/src/develop/rak26.F index a0054fbdf7..83307a4b54 100644 --- a/src/develop/rak26.F +++ b/src/develop/rak26.F @@ -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) diff --git a/src/develop/rak27.F b/src/develop/rak27.F index a64c22885b..f390b32dbb 100644 --- a/src/develop/rak27.F +++ b/src/develop/rak27.F @@ -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) diff --git a/src/develop/rak30.F b/src/develop/rak30.F index 1c5a3806f8..a81b499a78 100644 --- a/src/develop/rak30.F +++ b/src/develop/rak30.F @@ -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) diff --git a/src/develop/raktest.F b/src/develop/raktest.F index 7b729f5119..4b141d3a94 100644 --- a/src/develop/raktest.F +++ b/src/develop/raktest.F @@ -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 diff --git a/src/develop/rjhtest.F b/src/develop/rjhtest.F index 79fb715a7e..1778c57eac 100644 --- a/src/develop/rjhtest.F +++ b/src/develop/rjhtest.F @@ -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) diff --git a/src/develop/rjhtrans.F b/src/develop/rjhtrans.F index 1763997525..65f19c1330 100644 --- a/src/develop/rjhtrans.F +++ b/src/develop/rjhtrans.F @@ -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 diff --git a/src/dplot/dplot.F b/src/dplot/dplot.F index a03be40ca7..253f568338 100644 --- a/src/dplot/dplot.F +++ b/src/dplot/dplot.F @@ -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) diff --git a/src/esp/esp_malloc.F b/src/esp/esp_malloc.F index 5d8c120d02..f6b0b40f4d 100644 --- a/src/esp/esp_malloc.F +++ b/src/esp/esp_malloc.F @@ -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 diff --git a/src/gradients/gradients.F b/src/gradients/gradients.F index 465a4b97ec..f7885e62a2 100644 --- a/src/gradients/gradients.F +++ b/src/gradients/gradients.F @@ -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 diff --git a/src/hessian/analytic/hess_init.F b/src/hessian/analytic/hess_init.F index f869f0a02b..4a310daf27 100644 --- a/src/hessian/analytic/hess_init.F +++ b/src/hessian/analytic/hess_init.F @@ -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 diff --git a/src/hessian/scf_hessian.F b/src/hessian/scf_hessian.F index 8239cbef29..b4eb8e330d 100644 --- a/src/hessian/scf_hessian.F +++ b/src/hessian/scf_hessian.F @@ -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 diff --git a/src/mcscf/mcscf.F b/src/mcscf/mcscf.F index 8ddebdd0f3..49536bf755 100644 --- a/src/mcscf/mcscf.F +++ b/src/mcscf/mcscf.F @@ -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