/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qmmm_types_low.F | 630 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 …]
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H A D | qmmm_links_methods.F | 153 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 …]
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H A D | qmmm_tb_methods.F | 196 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 …]
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H A D | qmmm_init.F | 250 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 …]
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H A D | qmmm_create.F | 126 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, &
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H A D | qmmm_se_forces.F | 188 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, &
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H A D | qmmm_se_energy.F | 215 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, &
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H A D | qmmm_gpw_forces.F | 160 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, &
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H A D | qmmm_gpw_energy.F | 291 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, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qmmm_types_low.F | 630 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 …]
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H A D | qmmm_links_methods.F | 153 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 …]
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H A D | qmmm_tb_methods.F | 196 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 …]
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H A D | qmmm_init.F | 250 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 …]
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H A D | qmmm_create.F | 126 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, &
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H A D | qmmm_se_forces.F | 188 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, &
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H A D | qmmm_se_energy.F | 215 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, &
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H A D | qmmm_gpw_forces.F | 160 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, &
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H A D | qmmm_gpw_energy.F | 291 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, &
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