Home
last modified time | relevance | path

Searched refs:ewald_type (Results 1 – 25 of 43) sorted by relevance

12

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dewald_environment_types.F60 INTEGER :: ewald_type ! type of ewald component
155 IF (PRESENT(ewald_type)) ewald_type = ewald_env%ewald_type
218 IF (PRESENT(ewald_type)) ewald_env%ewald_type = ewald_type
337 IF (ewald_env%ewald_type == do_ewald_none) THEN
348 SELECT CASE (ewald_env%ewald_type)
359 IF (ewald_env%ewald_type == do_ewald_spme) THEN
377 SELECT CASE (ewald_env%ewald_type)
392 IF (ewald_env%ewald_type /= do_ewald_none) THEN
414 SELECT CASE (ewald_env%ewald_type)
475 IF (ewald_env%ewald_type /= do_ewald_spme) THEN
[all …]
H A Dewald_pw_methods.F71 INTEGER :: ewald_type, o_spline local
85 CALL ewald_env_get(ewald_env, ewald_type=ewald_type, &
94 SELECT CASE (ewald_type)
134 poisson_params%ewald_type = ewald_type
161 INTEGER :: ewald_type, grid_index local
166 CALL ewald_env_get(ewald_env, alpha=alpha, ewald_type=ewald_type)
181 CALL dg_rho0_set(dg_rho0, TYPE=ewald_type, zet=zet)
H A Dpair_potential_coulomb.F34 FUNCTION potential_coulomb(r2, fscalar, qfac, ewald_type, alpha, beta, &
40 INTEGER, INTENT(IN) :: ewald_type local
50 IF (ewald_type == do_ewald_none) THEN
63 IF (ewald_type == do_ewald_none) THEN
H A Dfist_pol_scf.F182 ewald_type=ewald_type)
193 CALL eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, cell, &
284 CALL eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, cell, &
396 ewald_type=ewald_type)
412 CALL eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, cell, &
421 CALL eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, cell, &
498 CALL eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, cell, &
577 CALL eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, cell, &
670 SUBROUTINE eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, & argument
676 INTEGER, INTENT(IN) :: ewald_type local
[all …]
H A Dewalds.F312 INTEGER :: ewald_type, group, iparticle_kind, & local
320 CALL ewald_env_get(ewald_env, ewald_type=ewald_type, &
368 IF (ewald_type /= do_ewald_none) THEN
398 INTEGER :: ewald_type, ii, iparticle_kind, & local
406 CALL ewald_env_get(ewald_env, ewald_type=ewald_type, alpha=alpha)
410 IF (ewald_type /= do_ewald_none) THEN
H A Dewald_pw_types.F176 INTEGER :: bo(2, 3), ewald_type, gmax(3), handle, & local
205 ewald_type=ewald_type, &
212 SELECT CASE (ewald_type)
344 poisson_params%ewald_type = ewald_type
H A Dfist_force.F119 INTEGER :: do_ipol, ewald_type, fg_coulomb_size, handle, i, ii, ikind, iparticle_kind, & local
194 CALL ewald_env_get(ewald_env, ewald_type=ewald_type, do_multipoles=do_multipoles, &
324 IF (ewald_type /= do_ewald_none) THEN
326 SELECT CASE (ewald_type)
369 SELECT CASE (ewald_type)
595 IF (ewald_type /= do_ewald_none) THEN
645 IF (ewald_type == do_ewald_ewald) THEN
689 IF (ewald_type == do_ewald_none) THEN
724 SELECT CASE (ewald_type)
840 SELECT CASE (ewald_type)
[all …]
H A Dqmmm_tb_methods.F398 … CALL ewald_env_get(ewald_env, ewald_type=ewald_type, do_multipoles=do_multipoles, do_ipol=do_ipol)
402 SELECT CASE (ewald_type)
420 IF (ewald_type == do_ewald_ewald) THEN
422 ELSE IF (ewald_type == do_ewald_spme) THEN
444 IF (ewald_type == do_ewald_ewald) THEN
446 ELSE IF (ewald_type == do_ewald_spme) THEN
945 … CALL ewald_env_get(ewald_env, ewald_type=ewald_type, do_multipoles=do_multipoles, do_ipol=do_ipol)
949 SELECT CASE (ewald_type)
970 IF (ewald_type == do_ewald_ewald) THEN
972 ELSE IF (ewald_type == do_ewald_spme) THEN
[all …]
H A Dqmmm_tb_coulomb.F83 … INTEGER :: atom_i, atom_j, blk, ewald_type, handle, & local
145 CALL ewald_env_get(ewald_env, alpha=alpha, ewald_type=ewald_type)
183 SELECT CASE (ewald_type)
H A Dfist_nonbond_force.F100 INTEGER :: atom_a, atom_b, ewald_type, handle, i, iend, igrp, ikind, ilist, ipair, istart, & local
141 CALL ewald_env_get(ewald_env, alpha=alpha, ewald_type=ewald_type, &
382 ewald_type, alpha, beta_a, &
388 ewald_type, alpha, beta_b, &
394 ewald_type, alpha, 0.0_dp, &
414 ewald_type, alpha, beta, &
427 ewald_type, alpha, beta_b, &
437 ewald_type, alpha, beta_a, &
455 ewald_type, alpha, beta, &
473 ewald_type, alpha, beta, &
[all …]
H A Dxtb_ehess.F85 INTEGER :: blk, ewald_type, handle, i, ia, iatom, icol, ikind, irow, is, j, jatom, jkind, & local
181 CALL ewald_env_get(ewald_env, alpha=alpha, ewald_type=ewald_type)
184 SELECT CASE (ewald_type)
H A Dqmmm_per_elpot.F351 INTEGER :: ewald_type, gmax(3), iw, o_spline, ounit local
372 CALL ewald_env_get(ewald_env, ewald_type=ewald_type, do_multipoles=do_multipoles, &
395 SELECT CASE (ewald_type)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dewald_environment_types.F60 INTEGER :: ewald_type ! type of ewald component
155 IF (PRESENT(ewald_type)) ewald_type = ewald_env%ewald_type
218 IF (PRESENT(ewald_type)) ewald_env%ewald_type = ewald_type
337 IF (ewald_env%ewald_type == do_ewald_none) THEN
348 SELECT CASE (ewald_env%ewald_type)
359 IF (ewald_env%ewald_type == do_ewald_spme) THEN
377 SELECT CASE (ewald_env%ewald_type)
392 IF (ewald_env%ewald_type /= do_ewald_none) THEN
414 SELECT CASE (ewald_env%ewald_type)
475 IF (ewald_env%ewald_type /= do_ewald_spme) THEN
[all …]
H A Dewald_pw_methods.F71 INTEGER :: ewald_type, o_spline local
85 CALL ewald_env_get(ewald_env, ewald_type=ewald_type, &
94 SELECT CASE (ewald_type)
134 poisson_params%ewald_type = ewald_type
161 INTEGER :: ewald_type, grid_index local
166 CALL ewald_env_get(ewald_env, alpha=alpha, ewald_type=ewald_type)
181 CALL dg_rho0_set(dg_rho0, TYPE=ewald_type, zet=zet)
H A Dpair_potential_coulomb.F34 FUNCTION potential_coulomb(r2, fscalar, qfac, ewald_type, alpha, beta, &
40 INTEGER, INTENT(IN) :: ewald_type local
50 IF (ewald_type == do_ewald_none) THEN
63 IF (ewald_type == do_ewald_none) THEN
H A Dfist_pol_scf.F182 ewald_type=ewald_type)
193 CALL eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, cell, &
284 CALL eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, cell, &
396 ewald_type=ewald_type)
412 CALL eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, cell, &
421 CALL eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, cell, &
498 CALL eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, cell, &
577 CALL eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, cell, &
670 SUBROUTINE eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, & argument
676 INTEGER, INTENT(IN) :: ewald_type local
[all …]
H A Dewalds.F312 INTEGER :: ewald_type, group, iparticle_kind, & local
320 CALL ewald_env_get(ewald_env, ewald_type=ewald_type, &
368 IF (ewald_type /= do_ewald_none) THEN
398 INTEGER :: ewald_type, ii, iparticle_kind, & local
406 CALL ewald_env_get(ewald_env, ewald_type=ewald_type, alpha=alpha)
410 IF (ewald_type /= do_ewald_none) THEN
H A Dewald_pw_types.F176 INTEGER :: bo(2, 3), ewald_type, gmax(3), handle, & local
205 ewald_type=ewald_type, &
212 SELECT CASE (ewald_type)
344 poisson_params%ewald_type = ewald_type
H A Dfist_force.F119 INTEGER :: do_ipol, ewald_type, fg_coulomb_size, handle, i, ii, ikind, iparticle_kind, & local
194 CALL ewald_env_get(ewald_env, ewald_type=ewald_type, do_multipoles=do_multipoles, &
324 IF (ewald_type /= do_ewald_none) THEN
326 SELECT CASE (ewald_type)
369 SELECT CASE (ewald_type)
595 IF (ewald_type /= do_ewald_none) THEN
645 IF (ewald_type == do_ewald_ewald) THEN
689 IF (ewald_type == do_ewald_none) THEN
724 SELECT CASE (ewald_type)
840 SELECT CASE (ewald_type)
[all …]
H A Dqmmm_tb_methods.F398 … CALL ewald_env_get(ewald_env, ewald_type=ewald_type, do_multipoles=do_multipoles, do_ipol=do_ipol)
402 SELECT CASE (ewald_type)
420 IF (ewald_type == do_ewald_ewald) THEN
422 ELSE IF (ewald_type == do_ewald_spme) THEN
444 IF (ewald_type == do_ewald_ewald) THEN
446 ELSE IF (ewald_type == do_ewald_spme) THEN
945 … CALL ewald_env_get(ewald_env, ewald_type=ewald_type, do_multipoles=do_multipoles, do_ipol=do_ipol)
949 SELECT CASE (ewald_type)
970 IF (ewald_type == do_ewald_ewald) THEN
972 ELSE IF (ewald_type == do_ewald_spme) THEN
[all …]
H A Dqmmm_tb_coulomb.F83 … INTEGER :: atom_i, atom_j, blk, ewald_type, handle, & local
145 CALL ewald_env_get(ewald_env, alpha=alpha, ewald_type=ewald_type)
183 SELECT CASE (ewald_type)
H A Dfist_nonbond_force.F100 INTEGER :: atom_a, atom_b, ewald_type, handle, i, iend, igrp, ikind, ilist, ipair, istart, & local
141 CALL ewald_env_get(ewald_env, alpha=alpha, ewald_type=ewald_type, &
382 ewald_type, alpha, beta_a, &
388 ewald_type, alpha, beta_b, &
394 ewald_type, alpha, 0.0_dp, &
414 ewald_type, alpha, beta, &
427 ewald_type, alpha, beta_b, &
437 ewald_type, alpha, beta_a, &
455 ewald_type, alpha, beta, &
473 ewald_type, alpha, beta, &
[all …]
H A Dxtb_ehess.F85 INTEGER :: blk, ewald_type, handle, i, ia, iatom, icol, ikind, irow, is, j, jatom, jkind, & local
181 CALL ewald_env_get(ewald_env, alpha=alpha, ewald_type=ewald_type)
184 SELECT CASE (ewald_type)
H A Dqmmm_per_elpot.F351 INTEGER :: ewald_type, gmax(3), iw, o_spline, ounit local
372 CALL ewald_env_get(ewald_env, ewald_type=ewald_type, do_multipoles=do_multipoles, &
395 SELECT CASE (ewald_type)
H A Dqs_dftb_coulomb.F112 INTEGER :: atom_i, atom_j, blk, ewald_type, handle, i, ia, iac, iatom, ic, icol, ikind, img, & local
260 CALL ewald_env_get(ewald_env, alpha=alpha, ewald_type=ewald_type)
264 SELECT CASE (ewald_type)

12