/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | core_ppnl.F | 243 iac = ikind + nkind*(kkind - 1) 262 cprj => gpotential(kkind)%gth_potential%cprj 263 lppnl = gpotential(kkind)%gth_potential%lppnl 264 nppnl = gpotential(kkind)%gth_potential%nppnl 274 lppnl = spotential(kkind)%sgp_potential%lmax 292 sap_int(iac)%p_kind = kkind 447 DO kkind = 1, nkind 448 iac = ikind + nkind*(kkind - 1) 449 ibc = jkind + nkind*(kkind - 1) 496 … force(kkind)%gth_ppnl(i, atom_c) = force(kkind)%gth_ppnl(i, atom_c) - f0*fa(i) [all …]
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H A D | core_ppl.F | 323 DO kkind = 1, nkind 412 … force(kkind)%gth_ppl(1, atom_c) = force(kkind)%gth_ppl(1, atom_c) - f0*force_a(1) 413 … force(kkind)%gth_ppl(2, atom_c) = force(kkind)%gth_ppl(2, atom_c) - f0*force_a(2) 414 … force(kkind)%gth_ppl(3, atom_c) = force(kkind)%gth_ppl(3, atom_c) - f0*force_a(3) 419 … force(kkind)%gth_ppl(1, atom_c) = force(kkind)%gth_ppl(1, atom_c) - f0*force_b(1) 420 … force(kkind)%gth_ppl(2, atom_c) = force(kkind)%gth_ppl(2, atom_c) - f0*force_b(2) 421 … force(kkind)%gth_ppl(3, atom_c) = force(kkind)%gth_ppl(3, atom_c) - f0*force_b(3) 639 CALL get_qs_kind(qs_kind_set(kkind), gth_potential=gth_potential, & 725 force(kkind)%gth_ppl(1, atom_c) = force(kkind)%gth_ppl(1, atom_c) - force_a(1) 726 force(kkind)%gth_ppl(2, atom_c) = force(kkind)%gth_ppl(2, atom_c) - force_a(2) [all …]
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H A D | kg_tnadd_mat.F | 102 iset, jatom, jkind, jmol, jset, katom, kkind, kmol, last_iatom, last_jatom, ldai, ldsab, & local 346 DO kkind = 1, nkind 348 CALL get_qs_kind(qs_kind_set(kkind), tnadd_potential=tnadd_potential) 356 CALL nl_set_sub_iterator(ap_iterator, ikind, kkind, iatom, mepos) 404 … force(kkind)%kinetic(1, atom_c) = force(kkind)%kinetic(1, atom_c) - f0*force_a(1) 405 … force(kkind)%kinetic(2, atom_c) = force(kkind)%kinetic(2, atom_c) - f0*force_a(2) 406 … force(kkind)%kinetic(3, atom_c) = force(kkind)%kinetic(3, atom_c) - f0*force_a(3) 411 … force(kkind)%kinetic(1, atom_c) = force(kkind)%kinetic(1, atom_c) - f0*force_b(1) 412 … force(kkind)%kinetic(2, atom_c) = force(kkind)%kinetic(2, atom_c) - f0*force_b(2) 413 … force(kkind)%kinetic(3, atom_c) = force(kkind)%kinetic(3, atom_c) - f0*force_b(3)
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H A D | commutator_rpnl.F | 182 iac = ikind + nkind*(kkind - 1) 184 gpot = ASSOCIATED(gpotential(kkind)%gth_potential) 185 spot = ASSOCIATED(spotential(kkind)%sgp_potential) 202 cprj => gpotential(kkind)%gth_potential%cprj 203 lppnl = gpotential(kkind)%gth_potential%lppnl 204 nppnl = gpotential(kkind)%gth_potential%nppnl 205 nprj_ppnl => gpotential(kkind)%gth_potential%nprj_ppnl 216 sap_int(iac)%p_kind = kkind 327 DO kkind = 1, nkind 328 iac = ikind + nkind*(kkind - 1) [all …]
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H A D | qs_o3c_types.F | 33 INTEGER :: katom, kkind component 126 INTEGER :: kkind, nij, nk, nkind local 175 DO kkind = 1, nkind 176 CALL nl_set_sub_iterator(ac_iterator, ijpair%ikind, kkind, ijpair%iatom) 192 DO kkind = 1, nkind 193 CALL nl_set_sub_iterator(ac_iterator, ijpair%ikind, kkind, ijpair%iatom) 205 ijk%kkind = kkind 291 ijk(i)%kkind = 0 432 iatom, jatom, katom, ikind, jkind, kkind, & argument 437 jkind, kkind local [all …]
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H A D | mp2_ri_libint.F | 566 kkind = kind_of(katom) 571 lc_max => RI_basis_parameter(kkind)%lmax 573 npgfc => RI_basis_parameter(kkind)%npgf 574 nsetc = RI_basis_parameter(kkind)%nset 575 zetc => RI_basis_parameter(kkind)%zet 576 nsgfc => RI_basis_parameter(kkind)%nsgf 808 npgfc => basis_parameter(kkind)%npgf 809 zetc => basis_parameter(kkind)%zet 810 nsgfc => basis_parameter(kkind)%nsgf 867 … actual_x_data%neighbor_cells, screen_coeffs_set(kset, kset, kkind, kkind)%x, & [all …]
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H A D | core_ae.F | 93 jatom, jkind, jset, katom, kkind, ldai, ldsab, maxco, maxder, maxl, maxnset, maxsgf, & local 267 DO kkind = 1, nkind 268 CALL get_qs_kind(qs_kind_set(kkind), all_potential=all_potential, & 282 CALL nl_set_sub_iterator(ap_iterator, ikind, kkind, iatom) 337 … force(kkind)%all_potential(1, atom_c) = force(kkind)%all_potential(1, atom_c) & 339 … force(kkind)%all_potential(2, atom_c) = force(kkind)%all_potential(2, atom_c) & 341 … force(kkind)%all_potential(3, atom_c) = force(kkind)%all_potential(3, atom_c) &
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H A D | hfx_screening_methods.F | 153 katom, kind_kind_idx, kkind, kset, mb, mc, nimg, nsetb, nsetc local 174 kkind = kind_of(katom) 175 IF (kkind < jkind) CYCLE 176 nsetc = basis_parameter(kkind)%nset 177 nsgfc => basis_parameter(kkind)%nsgf 183 act_set_offset = set_offset(kset, jset, kkind, jkind) 208 act_set_offset = set_offset(jset, kset, jkind, kkind) 242 kkind = kind_of(katom) 243 IF (kkind < jkind) CYCLE 244 nsetc = basis_parameter(kkind)%nset [all …]
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H A D | hfx_derivatives.F | 997 kkind = list_kl%elements(i_list_kl)%kind_pair(1) 1014 (screen_coeffs_kind(lkind, kkind)%x(1)*rcd2 + & 1022 forces_map(3, 1) = kkind 1044 lc_max => basis_parameter(kkind)%lmax 1045 lc_min => basis_parameter(kkind)%lmin 1046 npgfc => basis_parameter(kkind)%npgf 1047 zetc => basis_parameter(kkind)%zet 1048 nsgfc => basis_parameter(kkind)%nsgf 1050 nsgfl_c => basis_parameter(kkind)%nsgfl 1095 IF (ikind >= kkind) THEN [all …]
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H A D | qs_dispersion_pairpot.F | 1311 kkind = kind_of(katom) 1317 … force(kkind)%dispersion(:, atom_c) = force(kkind)%dispersion(:, atom_c) + fdik(:) 1328 kkind = kind_of(katom) 1334 … force(kkind)%dispersion(:, atom_c) = force(kkind)%dispersion(:, atom_c) + fdik(:) 1379 kkind = kind_of(katom) 1380 IF (ghost(kkind) .OR. floating(kkind) .OR. .NOT. dodisp(kkind)) CYCLE 1457 … force(kkind)%dispersion(:, atom_c) = force(kkind)%dispersion(:, atom_c) + fdij(:) 1468 … force(kkind)%dispersion(:, atom_c) = force(kkind)%dispersion(:, atom_c) - fdij(:) 1543 … force(kkind)%dispersion(:, atom_c) = force(kkind)%dispersion(:, atom_c) - fdik(:) 1562 … force(kkind)%dispersion(:, atom_c) = force(kkind)%dispersion(:, atom_c) - fdik(:) [all …]
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H A D | mp2_direct_method.F | 429 kkind = list_kl%elements(i_list_kl)%kind_pair(1) 439 screen_kind_kl = screen_coeffs_kind(lkind, kkind)%x(1)*rcd2 + & 440 screen_coeffs_kind(lkind, kkind)%x(2) 447 lc_max => basis_parameter(kkind)%lmax 448 lc_min => basis_parameter(kkind)%lmin 449 npgfc => basis_parameter(kkind)%npgf 450 zetc => basis_parameter(kkind)%zet 451 nsgfc => basis_parameter(kkind)%nsgf 452 sphi_c_ext => basis_parameter(kkind)%sphi_ext(:, :, :, :) 453 nsgfl_c => basis_parameter(kkind)%nsgfl [all …]
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H A D | qs_o3c_methods.F | 74 jkind, jset, katom, kkind, kset, mepos, ncoa, ncob, ncoc, ni, nj, nk, nseta, nsetb, & local 126 ikind=ikind, jkind=jkind, kkind=kkind, rij=rij, rik=rik, & 136 basis_set_c => basis_set_list_c(kkind)%gto_basis_set 347 kkind, kset, m_max, max_nset, maxli, maxlj, maxlk, mepos, nbasis, ncoa, ncob, ncoc, ni, & local 506 kkind=kkind, rij=rij, rik=rik, integral=iabc, tvec=tvec) 513 basis_set_c => basis_set_list_c(kkind)%gto_basis_set 599 *max_contrc(kset, kkind)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | core_ppnl.F | 220 kkind = sap_ppnl(1)%nlist_task(slot)%jkind 227 iac = ikind + nkind*(kkind - 1) 233 sap_int(iac)%p_kind = kkind 274 kkind = sap_ppnl(1)%nlist_task(slot)%jkind 284 iac = ikind + nkind*(kkind - 1) 303 cprj => gpotential(kkind)%gth_potential%cprj 304 lppnl = gpotential(kkind)%gth_potential%lppnl 315 lppnl = spotential(kkind)%sgp_potential%lmax 500 DO kkind = 1, nkind 501 iac = ikind + nkind*(kkind - 1) [all …]
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H A D | sap_kind_types.F | 372 kkind = sap_ppnl(1)%nlist_task(slot)%jkind 379 iac = ikind + nkind*(kkind - 1) 385 sap_int(iac)%p_kind = kkind 427 kkind = sap_ppnl(1)%nlist_task(slot)%jkind 437 iac = ikind + nkind*(kkind - 1) 456 cprj => gpotential(kkind)%gth_potential%cprj 457 lppnl = gpotential(kkind)%gth_potential%lppnl 458 nppnl = gpotential(kkind)%gth_potential%nppnl 465 nprjc = spotential(kkind)%sgp_potential%nppnl 467 nnl = spotential(kkind)%sgp_potential%n_nonlocal [all …]
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H A D | kg_tnadd_mat.F | 102 iset, jatom, jkind, jmol, jset, katom, kkind, kmol, last_iatom, last_jatom, ldai, ldsab, & local 346 DO kkind = 1, nkind 348 CALL get_qs_kind(qs_kind_set(kkind), tnadd_potential=tnadd_potential) 356 CALL nl_set_sub_iterator(ap_iterator, ikind, kkind, iatom, mepos) 404 … force(kkind)%kinetic(1, atom_c) = force(kkind)%kinetic(1, atom_c) - f0*force_a(1) 405 … force(kkind)%kinetic(2, atom_c) = force(kkind)%kinetic(2, atom_c) - f0*force_a(2) 406 … force(kkind)%kinetic(3, atom_c) = force(kkind)%kinetic(3, atom_c) - f0*force_a(3) 411 … force(kkind)%kinetic(1, atom_c) = force(kkind)%kinetic(1, atom_c) - f0*force_b(1) 412 … force(kkind)%kinetic(2, atom_c) = force(kkind)%kinetic(2, atom_c) - f0*force_b(2) 413 … force(kkind)%kinetic(3, atom_c) = force(kkind)%kinetic(3, atom_c) - f0*force_b(3)
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H A D | qs_o3c_types.F | 33 INTEGER :: katom, kkind component 126 INTEGER :: kkind, nij, nk, nkind local 175 DO kkind = 1, nkind 176 CALL nl_set_sub_iterator(ac_iterator, ijpair%ikind, kkind, ijpair%iatom) 192 DO kkind = 1, nkind 193 CALL nl_set_sub_iterator(ac_iterator, ijpair%ikind, kkind, ijpair%iatom) 205 ijk%kkind = kkind 291 ijk(i)%kkind = 0 432 iatom, jatom, katom, ikind, jkind, kkind, & argument 437 jkind, kkind local [all …]
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H A D | commutator_rpnl.F | 189 iac = ikind + nkind*(kkind - 1) 209 cprj => gpotential(kkind)%gth_potential%cprj 210 lppnl = gpotential(kkind)%gth_potential%lppnl 211 nppnl = gpotential(kkind)%gth_potential%nppnl 223 sap_int(iac)%p_kind = kkind 334 DO kkind = 1, nkind 335 iac = ikind + nkind*(kkind - 1) 336 ibc = jkind + nkind*(kkind - 1) 623 DO kkind = 1, nkind 624 iac = ikind + nkind*(kkind - 1) [all …]
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H A D | mp2_ri_libint.F | 566 kkind = kind_of(katom) 571 lc_max => RI_basis_parameter(kkind)%lmax 573 npgfc => RI_basis_parameter(kkind)%npgf 574 nsetc = RI_basis_parameter(kkind)%nset 575 zetc => RI_basis_parameter(kkind)%zet 576 nsgfc => RI_basis_parameter(kkind)%nsgf 808 npgfc => basis_parameter(kkind)%npgf 809 zetc => basis_parameter(kkind)%zet 810 nsgfc => basis_parameter(kkind)%nsgf 867 … actual_x_data%neighbor_cells, screen_coeffs_set(kset, kset, kkind, kkind)%x, & [all …]
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H A D | hfx_screening_methods.F | 153 katom, kind_kind_idx, kkind, kset, mb, mc, nimg, nsetb, nsetc local 174 kkind = kind_of(katom) 175 IF (kkind < jkind) CYCLE 176 nsetc = basis_parameter(kkind)%nset 177 nsgfc => basis_parameter(kkind)%nsgf 183 act_set_offset = set_offset(kset, jset, kkind, jkind) 208 act_set_offset = set_offset(jset, kset, jkind, kkind) 242 kkind = kind_of(katom) 243 IF (kkind < jkind) CYCLE 244 nsetc = basis_parameter(kkind)%nset [all …]
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H A D | hfx_derivatives.F | 1003 kkind = list_kl%elements(i_list_kl)%kind_pair(1) 1020 (screen_coeffs_kind(lkind, kkind)%x(1)*rcd2 + & 1028 forces_map(3, 1) = kkind 1052 lc_max => basis_parameter(kkind)%lmax 1053 lc_min => basis_parameter(kkind)%lmin 1054 npgfc => basis_parameter(kkind)%npgf 1055 zetc => basis_parameter(kkind)%zet 1056 nsgfc => basis_parameter(kkind)%nsgf 1058 nsgfl_c => basis_parameter(kkind)%nsgfl 1103 IF (ikind >= kkind) THEN [all …]
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H A D | mp2_direct_method.F | 429 kkind = list_kl%elements(i_list_kl)%kind_pair(1) 439 screen_kind_kl = screen_coeffs_kind(lkind, kkind)%x(1)*rcd2 + & 440 screen_coeffs_kind(lkind, kkind)%x(2) 447 lc_max => basis_parameter(kkind)%lmax 448 lc_min => basis_parameter(kkind)%lmin 449 npgfc => basis_parameter(kkind)%npgf 450 zetc => basis_parameter(kkind)%zet 451 nsgfc => basis_parameter(kkind)%nsgf 452 sphi_c_ext => basis_parameter(kkind)%sphi_ext(:, :, :, :) 453 nsgfl_c => basis_parameter(kkind)%nsgfl [all …]
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/dports/math/sisl/SISL-SISL-4.6.0-44-g9114631/src/ |
H A D | shdivsurf.c | 132 int kkind = ps->ikind; /* Kind of surface. */ local 162 qc1 = newCurve (ps->in1, ps->ik1, ps->et1, scoef1, kkind, kdim * ps->in2, 0); 211 if ((qc1 = newCurve (kn2, ps->ik2, st2, scoef2, kkind, kn1 * kdim, 0)) 236 scoef, kkind, kdim, 1)) == SISL_NULL)
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H A D | s1025.c | 119 int kkind = ps->ikind; /* Kind of surface. */ local 135 if(kkind == 2 || kkind == 4) 235 scoef, kkind, ps->idim, 1)) == SISL_NULL)
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H A D | s1001.c | 121 int kkind = ps->ikind; /* Kind of surface. */ local 140 if(kkind == 2 || kkind == 4) 273 scoef, kkind, ps->idim, 1)) == SISL_NULL)
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H A D | sh1365.c | 145 int kkind = 1; /* Indicates polynomial B-spline curve. */ local 182 if ((*rnewcurve = newCurve(in,ik,etau,scoef,kkind,kdim,kcopy)) == SISL_NULL) 274 if ((*rnewcurve = newCurve(in,ik,etau,scoef,kkind,kdim,kcopy)) == SISL_NULL)
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