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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/recycling/wfn1/
H A Dwfn1_1el_ints.F10 subroutine wfn1_1e_tv(ibasis, nbf, h1) argument
24 integer ibasis !< [Input] The basis set handle
49 if (.not. bas_numcont(ibasis, nshell)) call errquit
73 if (.not. bas_cn2bfr(ibasis, jshell, jlo, jhi))
84 call int_1eke (ibasis, jshell, ibasis, ishell,
91 call int_1epe (ibasis, jshell, ibasis, ishell,
113 subroutine wfn1_1e_s(ibasis, nbf, ov) argument
127 integer ibasis !< [Input] The basis set handle
152 if (.not. bas_numcont(ibasis, nshell)) call errquit
176 if (.not. bas_cn2bfr(ibasis, jshell, jlo, jhi))
[all …]
H A Dwfn1_2el_ints.F10 subroutine wfn1_2e_rep(ibasis, nbf, eri, erix) argument
24 integer ibasis !< [Input] The basis set handle local
54 if (.not. bas_numcont(ibasis, nshell)) call errquit
55 $ ('wfn1_2e_rep: bas_numcont failed for ibasis', ibasis,
78 if (.not. bas_cn2bfr(ibasis, lshell, llo, lhi))
81 if (.not. bas_cn2bfr(ibasis, kshell, klo, khi))
82 $ call errquit('wfn1_2e_rep: bas_cn2bfr', ibasis,
85 if (.not. bas_cn2bfr(ibasis, jshell, jlo, jhi))
86 $ call errquit('wfn1_2e_rep: bas_cn2bfr', ibasis,
97 call int_2e4c(ibasis, lshell, kshell,
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/recycling/wfn1/
H A Dwfn1_1el_ints.F10 subroutine wfn1_1e_tv(ibasis, nbf, h1) argument
24 integer ibasis !< [Input] The basis set handle
49 if (.not. bas_numcont(ibasis, nshell)) call errquit
73 if (.not. bas_cn2bfr(ibasis, jshell, jlo, jhi))
84 call int_1eke (ibasis, jshell, ibasis, ishell,
91 call int_1epe (ibasis, jshell, ibasis, ishell,
113 subroutine wfn1_1e_s(ibasis, nbf, ov) argument
127 integer ibasis !< [Input] The basis set handle
152 if (.not. bas_numcont(ibasis, nshell)) call errquit
176 if (.not. bas_cn2bfr(ibasis, jshell, jlo, jhi))
[all …]
H A Dwfn1_2el_ints.F10 subroutine wfn1_2e_rep(ibasis, nbf, eri, erix) argument
24 integer ibasis !< [Input] The basis set handle
54 if (.not. bas_numcont(ibasis, nshell)) call errquit
55 $ ('wfn1_2e_rep: bas_numcont failed for ibasis', ibasis,
78 if (.not. bas_cn2bfr(ibasis, lshell, llo, lhi))
81 if (.not. bas_cn2bfr(ibasis, kshell, klo, khi))
82 $ call errquit('wfn1_2e_rep: bas_cn2bfr', ibasis,
85 if (.not. bas_cn2bfr(ibasis, jshell, jlo, jhi))
86 $ call errquit('wfn1_2e_rep: bas_cn2bfr', ibasis,
97 call int_2e4c(ibasis, lshell, kshell,
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Doptimize_basis_types.F191 DO ibasis = 0, SIZE(kind%flex_basis) - 1
192 IF (ALLOCATED(kind%flex_basis(ibasis)%subset)) THEN
193 DO iset = 1, SIZE(kind%flex_basis(ibasis)%subset)
194 IF (ALLOCATED(kind%flex_basis(ibasis)%subset(iset)%l)) &
195 DEALLOCATE (kind%flex_basis(ibasis)%subset(iset)%l)
196 IF (ALLOCATED(kind%flex_basis(ibasis)%subset(iset)%coeff)) &
197 DEALLOCATE (kind%flex_basis(ibasis)%subset(iset)%coeff)
202 IF (ALLOCATED(kind%flex_basis(ibasis)%subset(iset)%exps)) &
203 DEALLOCATE (kind%flex_basis(ibasis)%subset(iset)%exps)
205 DEALLOCATE (kind%flex_basis(ibasis)%subset(iset)%opt_exps)
[all …]
H A Dqs_tensors.F971 DO ibasis = 1, nbasis
982 DO ibasis = 1, nbasis
993 DO ibasis = 1, nbasis
1018 DO ibasis = 1, nbasis
1032 DO ibasis = 1, nbasis
1369 DO ibasis = 1, nbasis
1371 IF (ASSOCIATED(spi(iset, ibasis)%array)) DEALLOCATE (spi(iset, ibasis)%array)
1372 IF (ASSOCIATED(tspj(iset, ibasis)%array)) DEALLOCATE (tspj(iset, ibasis)%array)
1374 IF (ASSOCIATED(tspi(iset, ibasis)%array)) DEALLOCATE (tspi(iset, ibasis)%array)
1375 IF (ASSOCIATED(spj(iset, ibasis)%array)) DEALLOCATE (spj(iset, ibasis)%array)
[all …]
H A Dxas_tdp_integrals.F321 DO ibasis = 1, nbasis
331 DO ibasis = 1, nbasis
341 DO ibasis = 1, nbasis
382 DO ibasis = 1, nbasis
391 max_contr(iset, ibasis) = &
407 DO ibasis = 1, nbasis
417 DO ibasis = 1, nbasis
632 DO ibasis = 1, nbasis
633 IF (ASSOCIATED(tspa(iset, ibasis)%array)) DEALLOCATE (tspa(iset, ibasis)%array)
634 IF (ASSOCIATED(spb(iset, ibasis)%array)) DEALLOCATE (spb(iset, ibasis)%array)
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Doptimize_basis_types.F191 DO ibasis = 0, SIZE(kind%flex_basis) - 1
192 IF (ALLOCATED(kind%flex_basis(ibasis)%subset)) THEN
193 DO iset = 1, SIZE(kind%flex_basis(ibasis)%subset)
194 IF (ALLOCATED(kind%flex_basis(ibasis)%subset(iset)%l)) &
195 DEALLOCATE (kind%flex_basis(ibasis)%subset(iset)%l)
196 IF (ALLOCATED(kind%flex_basis(ibasis)%subset(iset)%coeff)) &
197 DEALLOCATE (kind%flex_basis(ibasis)%subset(iset)%coeff)
202 IF (ALLOCATED(kind%flex_basis(ibasis)%subset(iset)%exps)) &
203 DEALLOCATE (kind%flex_basis(ibasis)%subset(iset)%exps)
205 DEALLOCATE (kind%flex_basis(ibasis)%subset(iset)%opt_exps)
[all …]
/dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/src/
H A DfileIO.f90360 ibasis=ibasis+1
786 ibasis=ibasis+1
1416 ibasis=ibasis+1
2765 amocoeff(:,ibasis+6:ibasis+7)=-amocoeff(:,ibasis+6:ibasis+7)
2766 if (ibeta==1) bmocoeff(:,ibasis+6:ibasis+7)=-bmocoeff(:,ibasis+6:ibasis+7)
2768 amocoeff(:,ibasis+6:ibasis+9)=-amocoeff(:,ibasis+6:ibasis+9)
2769 if (ibeta==1) bmocoeff(:,ibasis+6:ibasis+9)=-bmocoeff(:,ibasis+6:ibasis+9)
2790 bmocoeff(:,ibasis+4:ibasis+9)=bmocoeff(:,ibasis+4:ibasis+9)*sqrt(3D0)
2801 bmocoeff(:,ibasis+10:ibasis+12)=bmocoeff(:,ibasis+10:ibasis+12)*3D0
2944 ibasis=ibasis+1
[all …]
/dports/biology/molden/molden5.8/
H A Drotatg.f48 if (ibasis.eq.0) then
69 if (ibasis.eq.1) then
77 elseif (ibasis.eq.2) then
85 elseif (ibasis.eq.3) then
98 if (ibasis.eq.1) then
106 elseif (ibasis.eq.2) then
114 elseif (ibasis.eq.3) then
127 if (ibasis.eq.1) then
157 if (ibasis.eq.1) then
200 if (ibasis.ne.0) then
[all …]
/dports/science/mpb/mpb-1.11.1/src/matrices/
H A Deigensolver_davidson.c68 int iteration = 0, ibasis = 0; in eigensolver_davidson() local
112 A(V[ibasis], AV[ibasis], Adata, 0, Y); in eigensolver_davidson()
114 q = Y.p * (ibasis + 1); in eigensolver_davidson()
119 for (i = 0; i <= ibasis; ++i) { in eigensolver_davidson()
120 evectmatrixXtY_sub(VAV, Y.p * (q * i + ibasis), in eigensolver_davidson()
121 V[i], AV[ibasis], S3); in eigensolver_davidson()
145 for (i = 0; i <= ibasis; ++i) { in eigensolver_davidson()
171 int ibasis2 = (ibasis + 1) % nbasis; in eigensolver_davidson()
175 for (i = 0; i <= ibasis; ++i) { in eigensolver_davidson()
221 ibasis = ibasis2; in eigensolver_davidson()
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/basis/
H A Dgaussbaval.cc62 int ibasis = 0; in hessian_values() local
94 if (basis_values) b_values_i = &basis_values[ibasis]; in hessian_values()
95 if (g_values) g_values_i = &g_values[3*ibasis]; in hessian_values()
96 if (h_values) h_values_i = &h_values[6*ibasis]; in hessian_values()
101 ibasis += nreturns; in hessian_values()
106 return ibasis; in hessian_values()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/qmd/
H A Dqmd_start.F89 integer i,ibasis,junk
135 if(.not.bas_create(ibasis,'ao basis'))
138 if(.not.bas_rtdb_load(irtdb,igeom,ibasis,'ao basis'))
141 if (.not.int_normalize(irtdb,ibasis))
150 call int_init(irtdb,1,ibasis)
151 call guess_dens_gen(irtdb,igeom,ibasis,.false.,junk,uqmatm)
159 if(.not.bas_destroy(ibasis))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/qmd/
H A Dqmd_start.F89 integer i,ibasis,junk
135 if(.not.bas_create(ibasis,'ao basis'))
138 if(.not.bas_rtdb_load(irtdb,igeom,ibasis,'ao basis'))
141 if (.not.int_normalize(irtdb,ibasis))
150 call int_init(irtdb,1,ibasis)
151 call guess_dens_gen(irtdb,igeom,ibasis,.false.,junk,uqmatm)
159 if(.not.bas_destroy(ibasis))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/doc/
H A Drobert.doc44 int_2e_4c(ibasis, jbasis, ish, jsh, ksh, lsh, ...)
70 if (ibasis .le.0 .or. ibasis .gt. nbasis) call errquit(...)
77 itype = shell_type(iuniq, ibasis) (1, 2, 3 for s, p, d
80 iprim = shell_nprim(iuniq, ibasis)
82 igen = shell_nprim(iuniq, ibasis)
84 iexpnt= shell_expt(iuniq, ibasis) ... offset in exp(1, ibasis) where
87 icoeff= shell_cofpt(iuniq, ibasis) ... offset in coeff(1, ibasis) ....
100 cent_to_sh(1:2, icent, ibasis) (contains hi-lo)
101 cent_to_bf(1:2, icent, ibasis)
102 sh_to_bf(1:2, ish, ibasis)
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/doc/
H A Drobert.doc44 int_2e_4c(ibasis, jbasis, ish, jsh, ksh, lsh, ...)
70 if (ibasis .le.0 .or. ibasis .gt. nbasis) call errquit(...)
77 itype = shell_type(iuniq, ibasis) (1, 2, 3 for s, p, d
80 iprim = shell_nprim(iuniq, ibasis)
82 igen = shell_nprim(iuniq, ibasis)
84 iexpnt= shell_expt(iuniq, ibasis) ... offset in exp(1, ibasis) where
87 icoeff= shell_cofpt(iuniq, ibasis) ... offset in coeff(1, ibasis) ....
100 cent_to_sh(1:2, icent, ibasis) (contains hi-lo)
101 cent_to_bf(1:2, icent, ibasis)
102 sh_to_bf(1:2, ish, ibasis)
[all …]
/dports/math/libpgmath/flang-d07daf3/tools/flang1/utils/prstab/
H A Dprstab.h193 INT addtrn(INT *ibasis, INT *itran, INT *imax);
194 INT endtrn(INT *ibasis);
195 INT addred(INT *ibasis, INT *iprod, INT *icntxt, INT *maxr);
196 INT endred(INT *ibasis);
209 INT imtrcs(INT *ibasis, INT *iptr);
212 INT newtrn(INT *ibasis, INT *imax);
213 INT merge(INT *ibasis, INT *ires, INT *ichng);
214 INT newred(INT *ibasis, INT *imax);
220 INT trnred(INT *ibasis, INT *jmax);
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/simint/source/
H A Dnwcsim_facef90.F23 integer :: ibasis,basis,bas local
71 do ibasis=1,nbas
72 basis = bases(ibasis)
74 nwcsim_bas(ibasis)=bas
174 integer icsh,ibasis,bas local
179 do ibasis=1,nwcsim_nbas
180 bas=nwcsim_bas(ibasis)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/simint/source/
H A Dnwcsim_facef90.F23 integer :: ibasis,basis,bas
71 do ibasis=1,nbas
72 basis = bases(ibasis)
74 nwcsim_bas(ibasis)=bas
175 integer icsh,ibasis,bas
180 do ibasis=1,nwcsim_nbas
181 bas=nwcsim_bas(ibasis)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/esp/
H A Desp_denmat.F41 lg_d =ga_create_atom_blocked(igeom,ibasis,'density')
42 lg_v =ga_create_atom_blocked(igeom,ibasis,'vector')
43 lg_s =ga_create_atom_blocked(igeom,ibasis,'scr')
44 lg_p(1) =ga_create_atom_blocked(igeom,ibasis,'density')
82 lg_p(2) =ga_create_atom_blocked(igeom,ibasis,'beta density')
H A Desp_fastesp.F44 if(bas_is_spherical(ibasis))
63 if(lscrn.ne.0) call schwarz_init(igeom,ibasis)
87 if(.not.bas_cn2bfr(ibasis,jsh,jlo,jhi))
95 if(.not.bas_cn2bfr(ibasis,ish,ilo,ihi))
99 call potential_from_shell_pair(ibasis,jsh,ish,dns,mbf,
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/esp/
H A Desp_denmat.F41 lg_d =ga_create_atom_blocked(igeom,ibasis,'density')
42 lg_v =ga_create_atom_blocked(igeom,ibasis,'vector')
43 lg_s =ga_create_atom_blocked(igeom,ibasis,'scr')
44 lg_p(1) =ga_create_atom_blocked(igeom,ibasis,'density')
82 lg_p(2) =ga_create_atom_blocked(igeom,ibasis,'beta density')
H A Desp_fastesp.F44 if(bas_is_spherical(ibasis))
63 if(lscrn.ne.0) call schwarz_init(igeom,ibasis)
87 if(.not.bas_cn2bfr(ibasis,jsh,jlo,jhi))
95 if(.not.bas_cn2bfr(ibasis,ish,ilo,ihi))
99 call potential_from_shell_pair(ibasis,jsh,ish,dns,mbf,
/dports/science/dakota/dakota-6.13.0-release-public.src-UI/src/
H A DVPSApproximation.cpp887 for (size_t ibasis = 0; ibasis < _num_cell_basis_functions[iclosest]; ibasis++) in VPS_evaluate_surrogate() local
956 for (size_t ibasis = 0; ibasis < _num_cell_basis_functions[icell]; ibasis++) in VPS_destroy_global_containers() local
969 for (size_t ibasis = 0; ibasis < num_basis; ibasis++) in VPS_destroy_global_containers() local
1119 for (size_t ibasis = 0; ibasis < num_basis; ibasis++) in retrieve_permutations() local
1148 for (size_t ibasis = 0; ibasis < num_basis; ibasis++) in retrieve_permutations() local
1230 for (size_t ibasis = 0; ibasis < num_basis; ibasis++) in build_radial_basis_function() local
1259 … for (size_t ibasis = 0; ibasis < num_basis; ibasis++) _sample_basis[icell][ibasis] = rbfs[ibasis]; in build_radial_basis_function() local
1335 for (size_t ibasis = 0; ibasis < num_basis; ibasis++) in VPS_LS_retrieve_weights() local
1379 for (size_t ibasis = 0; ibasis < num_basis_resolved; ibasis++) in VPS_LS_retrieve_weights() local
1387 for (size_t ibasis = 0; ibasis < num_basis_resolved; ibasis++) in VPS_LS_retrieve_weights() local
[all …]
/dports/science/bagel/bagel-1.2.2/src/asd/dmrg/
H A Dproduct_guess.cc72 for (int ibasis = 0; ibasis < guess_size; ++ibasis) { in model_guess() local
73 const PCI::Basis b = basis[ibasis]; in model_guess()
75 …te]->sector(b.key())->civec(b.state).element(b.beta, b.alpha) = hamiltonian->element(ibasis,state); in model_guess()

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