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Searched refs:added_charges (Results 1 – 18 of 18) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqmmm_types_low.F630 SUBROUTINE add_set_release(added_charges) argument
636 IF (ASSOCIATED(added_charges)) THEN
665 DEALLOCATE (added_charges%pgfs)
667 DEALLOCATE (added_charges)
732 IF (ASSOCIATED(added_charges)) CALL add_set_release(added_charges)
733 ALLOCATE (added_charges)
735 NULLIFY (added_charges%add_env, &
738 added_charges%mm_atom_chrg, &
741 added_charges%potentials, &
743 added_charges%pgfs)
[all …]
H A Dqmmm_links_methods.F153 TYPE(add_set_type), POINTER :: added_charges local
155 added_charges => qmmm_env%added_charges
157 DO i = 1, added_charges%num_mm_atoms
158 Index1 = added_charges%add_env(i)%Index1
159 Index2 = added_charges%add_env(i)%Index1
160 alpha = added_charges%add_env(i)%alpha
185 added_charges => qmmm_env%added_charges
187 DO i = 1, added_charges%num_mm_atoms
188 Index1 = added_charges%add_env(i)%Index1
189 Index2 = added_charges%add_env(i)%Index1
[all …]
H A Dqmmm_tb_methods.F196 qmmm_env%added_charges%added_particles, &
197 qmmm_env%added_charges%mm_atom_chrg, &
430 DO ipot = 1, SIZE(qmmm_env%added_charges%Potentials)
431 Pot => qmmm_env%added_charges%Potentials(ipot)%Pot
439 IndMM = qmmm_env%added_charges%mm_atom_index(Imm)
490 qmmm_env%added_charges%mm_atom_chrg, &
995 DO ipot = 1, SIZE(qmmm_env%added_charges%Potentials)
996 Pot => qmmm_env%added_charges%Potentials(ipot)%Pot
1004 IndMM = qmmm_env%added_charges%mm_atom_index(Imm)
1084 … qmmm_env%added_charges%added_particles, qmmm_env%added_charges%mm_atom_chrg, &
[all …]
H A Dqmmm_init.F250 IF (added_charges%num_mm_atoms /= 0) THEN
255 IndMM = added_charges%mm_atom_index(I)
256 qi = added_charges%mm_atom_chrg(I)
258 ri = added_charges%mm_el_pot_radius(I)
259 ind1 = added_charges%add_env(I)%Index1
260 ind2 = added_charges%add_env(I)%Index2
1429 added_charges%add_env(icount)%Index1 = Index1
1430 added_charges%add_env(icount)%Index2 = Index2
1431 added_charges%add_env(icount)%alpha = alpha
1432 added_charges%mm_atom_index(icount) = icount
[all …]
H A Dqmmm_create.F126 TYPE(add_set_type), POINTER :: added_charges local
147 NULLIFY (mm_link_atoms, mm_link_scale_factor, qmmm_links, added_charges, added_shells)
322 CALL add_set_release(qmmm_env_qm%added_charges)
325 added_charges, mm_atom_index)
328 qmmm_env_qm%added_charges => added_charges
333 mm_el_pot_radius_corr, qmmm_env_qm%added_charges, &
381 added_charges=qmmm_env_qm%added_charges, &
390 added_charges=qmmm_env_qm%added_charges, &
407 added_charges=qmmm_env_qm%added_charges, &
H A Dqmmm_se_forces.F188 qmmm_env%added_charges%potentials, &
189 qmmm_env%added_charges%added_particles, &
190 qmmm_env%added_charges%mm_atom_chrg, &
191 qmmm_env%added_charges%mm_atom_index, &
H A Dqmmm_se_energy.F215 qmmm_env%added_charges%potentials, &
216 qmmm_env%added_charges%added_particles, &
217 qmmm_env%added_charges%mm_atom_chrg, &
218 qmmm_env%added_charges%mm_atom_index, &
H A Dqmmm_gpw_forces.F160 ALLOCATE (Forces_added_charges(3, qmmm_env%added_charges%num_mm_atoms))
285 … IF (qmmm_env%added_charges%num_mm_atoms /= 0) CALL mp_sum(Forces_added_charges, para_env%group)
349 DO Imm = 1, qmmm_env%added_charges%num_mm_atoms
350 IndMM = qmmm_env%added_charges%mm_atom_index(Imm)
353 qmmm_env%added_charges%added_particles(IndMM)%f(:) = -Forces_added_charges(:, Imm)
538 CALL qmmm_force_with_gaussian_low(grids, qmmm_env%added_charges%added_particles, &
539 qmmm_env%added_charges%mm_atom_chrg, &
540 … qmmm_env%added_charges%mm_atom_index, qmmm_env%added_charges%num_mm_atoms, &
541 … cube_info, para_env, eps_mm_rspace, auxbas_grid, coarser_grid, qmmm_env%added_charges%pgfs, &
542 … qmmm_env%added_charges%potentials, Forces_added_charges, aug_pools, mm_cell, &
H A Dqmmm_gpw_energy.F291 CALL qmmm_elec_with_gaussian_low(grids, qmmm_env%added_charges%added_particles, &
292 qmmm_env%added_charges%mm_atom_chrg, &
293 qmmm_env%added_charges%mm_atom_index, &
294 … cube_info, para_env, eps_mm_rspace, qmmm_env%added_charges%pgfs, auxbas_grid, &
295 coarser_grid, qmmm_env%added_charges%potentials, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqmmm_types_low.F630 SUBROUTINE add_set_release(added_charges) argument
636 IF (ASSOCIATED(added_charges)) THEN
665 DEALLOCATE (added_charges%pgfs)
667 DEALLOCATE (added_charges)
732 IF (ASSOCIATED(added_charges)) CALL add_set_release(added_charges)
733 ALLOCATE (added_charges)
735 NULLIFY (added_charges%add_env, &
738 added_charges%mm_atom_chrg, &
741 added_charges%potentials, &
743 added_charges%pgfs)
[all …]
H A Dqmmm_links_methods.F153 TYPE(add_set_type), POINTER :: added_charges local
155 added_charges => qmmm_env%added_charges
157 DO i = 1, added_charges%num_mm_atoms
158 Index1 = added_charges%add_env(i)%Index1
159 Index2 = added_charges%add_env(i)%Index1
160 alpha = added_charges%add_env(i)%alpha
185 added_charges => qmmm_env%added_charges
187 DO i = 1, added_charges%num_mm_atoms
188 Index1 = added_charges%add_env(i)%Index1
189 Index2 = added_charges%add_env(i)%Index1
[all …]
H A Dqmmm_tb_methods.F196 qmmm_env%added_charges%added_particles, &
197 qmmm_env%added_charges%mm_atom_chrg, &
430 DO ipot = 1, SIZE(qmmm_env%added_charges%Potentials)
431 Pot => qmmm_env%added_charges%Potentials(ipot)%Pot
439 IndMM = qmmm_env%added_charges%mm_atom_index(Imm)
490 qmmm_env%added_charges%mm_atom_chrg, &
995 DO ipot = 1, SIZE(qmmm_env%added_charges%Potentials)
996 Pot => qmmm_env%added_charges%Potentials(ipot)%Pot
1004 IndMM = qmmm_env%added_charges%mm_atom_index(Imm)
1084 … qmmm_env%added_charges%added_particles, qmmm_env%added_charges%mm_atom_chrg, &
[all …]
H A Dqmmm_init.F250 IF (added_charges%num_mm_atoms /= 0) THEN
255 IndMM = added_charges%mm_atom_index(I)
256 qi = added_charges%mm_atom_chrg(I)
258 ri = added_charges%mm_el_pot_radius(I)
259 ind1 = added_charges%add_env(I)%Index1
260 ind2 = added_charges%add_env(I)%Index2
1429 added_charges%add_env(icount)%Index1 = Index1
1430 added_charges%add_env(icount)%Index2 = Index2
1431 added_charges%add_env(icount)%alpha = alpha
1432 added_charges%mm_atom_index(icount) = icount
[all …]
H A Dqmmm_create.F126 TYPE(add_set_type), POINTER :: added_charges local
147 NULLIFY (mm_link_atoms, mm_link_scale_factor, qmmm_links, added_charges, added_shells)
322 CALL add_set_release(qmmm_env_qm%added_charges)
325 added_charges, mm_atom_index)
328 qmmm_env_qm%added_charges => added_charges
333 mm_el_pot_radius_corr, qmmm_env_qm%added_charges, &
381 added_charges=qmmm_env_qm%added_charges, &
390 added_charges=qmmm_env_qm%added_charges, &
407 added_charges=qmmm_env_qm%added_charges, &
H A Dqmmm_se_forces.F188 qmmm_env%added_charges%potentials, &
189 qmmm_env%added_charges%added_particles, &
190 qmmm_env%added_charges%mm_atom_chrg, &
191 qmmm_env%added_charges%mm_atom_index, &
H A Dqmmm_se_energy.F215 qmmm_env%added_charges%potentials, &
216 qmmm_env%added_charges%added_particles, &
217 qmmm_env%added_charges%mm_atom_chrg, &
218 qmmm_env%added_charges%mm_atom_index, &
H A Dqmmm_gpw_forces.F160 ALLOCATE(Forces_added_charges(3,qmmm_env%added_charges%num_mm_atoms))
285 IF(qmmm_env%added_charges%num_mm_atoms/=0) CALL mp_sum(Forces_added_charges,para_env%group)
349 DO Imm = 1, qmmm_env%added_charges%num_mm_atoms
350 IndMM = qmmm_env%added_charges%mm_atom_index(Imm)
353 qmmm_env%added_charges%added_particles(IndMM)%f(:) = - Forces_added_charges(:,Imm)
538 CALL qmmm_force_with_gaussian_low(grids, qmmm_env%added_charges%added_particles,&
539 qmmm_env%added_charges%mm_atom_chrg,&
540 qmmm_env%added_charges%mm_atom_index, qmmm_env%added_charges%num_mm_atoms,&
541 … cube_info, para_env, eps_mm_rspace, auxbas_grid, coarser_grid, qmmm_env%added_charges%pgfs,&
542 qmmm_env%added_charges%potentials, Forces_added_charges, aug_pools, mm_cell, &
H A Dqmmm_gpw_energy.F291 CALL qmmm_elec_with_gaussian_low(grids, qmmm_env%added_charges%added_particles, &
292 qmmm_env%added_charges%mm_atom_chrg, &
293 qmmm_env%added_charges%mm_atom_index, &
294 … cube_info, para_env, eps_mm_rspace, qmmm_env%added_charges%pgfs, auxbas_grid, &
295 coarser_grid, qmmm_env%added_charges%potentials, &