Home
last modified time | relevance | path

Searched refs:kkind (Results 1 – 25 of 384) sorted by relevance

12345678910>>...16

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dcore_ppnl.F243 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 …]
H A Dcore_ppl.F323 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 …]
H A Dkg_tnadd_mat.F102 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)
H A Dcommutator_rpnl.F182 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 …]
H A Dqs_o3c_types.F33 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 …]
H A Dmp2_ri_libint.F566 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 …]
H A Dcore_ae.F93 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) &
H A Dhfx_screening_methods.F153 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 …]
H A Dhfx_derivatives.F997 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 …]
H A Dqs_dispersion_pairpot.F1311 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 …]
H A Dmp2_direct_method.F429 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 …]
H A Dqs_o3c_methods.F74 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)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dcore_ppnl.F220 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 …]
H A Dsap_kind_types.F372 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 …]
H A Dkg_tnadd_mat.F102 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)
H A Dqs_o3c_types.F33 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 …]
H A Dcommutator_rpnl.F189 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 …]
H A Dmp2_ri_libint.F566 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 …]
H A Dhfx_screening_methods.F153 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 …]
H A Dhfx_derivatives.F1003 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 …]
H A Dmp2_direct_method.F429 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 …]
/dports/math/sisl/SISL-SISL-4.6.0-44-g9114631/src/
H A Dshdivsurf.c132 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)
H A Ds1025.c119 int kkind = ps->ikind; /* Kind of surface. */ local
135 if(kkind == 2 || kkind == 4)
235 scoef, kkind, ps->idim, 1)) == SISL_NULL)
H A Ds1001.c121 int kkind = ps->ikind; /* Kind of surface. */ local
140 if(kkind == 2 || kkind == 4)
273 scoef, kkind, ps->idim, 1)) == SISL_NULL)
H A Dsh1365.c145 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)

12345678910>>...16