/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/recycling/wfn1/ |
H A D | wfn1_1el_ints.F | 10 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 …]
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H A D | wfn1_2el_ints.F | 10 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/recycling/wfn1/ |
H A D | wfn1_1el_ints.F | 10 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 …]
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H A D | wfn1_2el_ints.F | 10 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 …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | optimize_basis_types.F | 191 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 …]
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H A D | qs_tensors.F | 971 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 …]
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H A D | xas_tdp_integrals.F | 321 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | optimize_basis_types.F | 191 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 …]
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/dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/src/ |
H A D | fileIO.f90 | 360 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 …]
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/dports/biology/molden/molden5.8/ |
H A D | rotatg.f | 48 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 …]
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/dports/science/mpb/mpb-1.11.1/src/matrices/ |
H A D | eigensolver_davidson.c | 68 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()
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/basis/ |
H A D | gaussbaval.cc | 62 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()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/qmd/ |
H A D | qmd_start.F | 89 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))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/qmd/ |
H A D | qmd_start.F | 89 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))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/doc/ |
H A D | robert.doc | 44 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/doc/ |
H A D | robert.doc | 44 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 …]
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/dports/math/libpgmath/flang-d07daf3/tools/flang1/utils/prstab/ |
H A D | prstab.h | 193 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);
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/simint/source/ |
H A D | nwcsim_facef90.F | 23 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)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/simint/source/ |
H A D | nwcsim_facef90.F | 23 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)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/esp/ |
H A D | esp_denmat.F | 41 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')
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H A D | esp_fastesp.F | 44 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,
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/esp/ |
H A D | esp_denmat.F | 41 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')
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H A D | esp_fastesp.F | 44 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,
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/dports/science/dakota/dakota-6.13.0-release-public.src-UI/src/ |
H A D | VPSApproximation.cpp | 887 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 …]
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/dports/science/bagel/bagel-1.2.2/src/asd/dmrg/ |
H A D | product_guess.cc | 72 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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