/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | ewald_environment_types.F | 60 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 …]
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H A D | ewald_pw_methods.F | 71 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)
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H A D | pair_potential_coulomb.F | 34 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
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H A D | fist_pol_scf.F | 182 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 …]
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H A D | ewalds.F | 312 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
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H A D | ewald_pw_types.F | 176 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
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H A D | fist_force.F | 119 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 …]
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H A D | qmmm_tb_methods.F | 398 … 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 …]
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H A D | qmmm_tb_coulomb.F | 83 … 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)
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H A D | fist_nonbond_force.F | 100 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 …]
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H A D | xtb_ehess.F | 85 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)
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H A D | qmmm_per_elpot.F | 351 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)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | ewald_environment_types.F | 60 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 …]
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H A D | ewald_pw_methods.F | 71 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)
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H A D | pair_potential_coulomb.F | 34 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
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H A D | fist_pol_scf.F | 182 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 …]
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H A D | ewalds.F | 312 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
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H A D | ewald_pw_types.F | 176 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
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H A D | fist_force.F | 119 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 …]
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H A D | qmmm_tb_methods.F | 398 … 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 …]
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H A D | qmmm_tb_coulomb.F | 83 … 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)
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H A D | fist_nonbond_force.F | 100 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 …]
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H A D | xtb_ehess.F | 85 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)
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H A D | qmmm_per_elpot.F | 351 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)
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H A D | qs_dftb_coulomb.F | 112 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)
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