| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qmmm_types_low.F | 149 TYPE(particle_type), DIMENSION(:), POINTER :: added_particles component
164 TYPE(particle_type), DIMENSION(:), POINTER :: added_particles component
640 IF (ASSOCIATED(added_charges%added_particles)) THEN
641 CALL deallocate_particle_set(added_charges%added_particles)
684 IF (ASSOCIATED(added_shells%added_particles)) THEN
686 NULLIFY (added_shells%added_particles)
737 added_charges%added_particles, &
751 CALL allocate_particle_set(added_charges%added_particles, ndim)
776 added_shells%added_particles, &
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| H A D | qmmm_links_methods.F | 161 …added_charges%added_particles(i)%r = alpha*particles(Index1)%r + (1.0_dp - alpha)*particles(Index2…
191 particles(Index1)%f = particles(Index1)%f + alpha*added_charges%added_particles(i)%f
192 … particles(Index2)%f = particles(Index2)%f + (1.0_dp - alpha)*added_charges%added_particles(i)%f
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| H A D | qmmm_tb_methods.F | 196 qmmm_env%added_charges%added_particles, &
440 atoms_mm(Imp)%r = qmmm_env%added_charges%added_particles(IndMM)%r
489 qmmm_env%added_charges%added_particles, &
494 qmmm_env%added_charges%added_particles, &
529 qmmm_env%added_charges%added_particles, &
721 qmmm_env%added_charges%added_particles, &
727 qmmm_env%added_charges%added_particles, &
1078 qmmm_env%added_charges%added_particles, &
1089 qmmm_env%added_charges%added_particles, &
1133 qmmm_env%added_charges%added_particles, &
[all …]
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| H A D | qmmm_util.F | 507 …qmmm_env%qm%added_shells%added_particles(ip)%r = qmmm_env%qm%added_shells%added_particles(ip)%r - …
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| H A D | qmmm_se_forces.F | 189 qmmm_env%added_charges%added_particles, &
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| H A D | qmmm_se_energy.F | 216 qmmm_env%added_charges%added_particles, &
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| H A D | qmmm_gpw_forces.F | 353 qmmm_env%added_charges%added_particles(IndMM)%f(:) = -Forces_added_charges(:, Imm)
362 …qmmm_env%added_shells%added_particles(Imm)%f(:) = qmmm_env%added_shells%added_particles(Imm)%f(:) …
538 CALL qmmm_force_with_gaussian_low(grids, qmmm_env%added_charges%added_particles, &
549 CALL qmmm_force_with_gaussian_low(grids, qmmm_env%added_shells%added_particles, &
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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, &
302 CALL qmmm_elec_with_gaussian_low(grids, qmmm_env%added_shells%added_particles, &
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| H A D | qmmm_init.F | 152 added_shells%added_particles => shell_set
284 ' CHARGE:', qi, added_shells%added_particles(I)%r
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qmmm_types_low.F | 149 TYPE(particle_type), DIMENSION(:), POINTER :: added_particles component
164 TYPE(particle_type), DIMENSION(:), POINTER :: added_particles component
640 IF (ASSOCIATED(added_charges%added_particles)) THEN
641 CALL deallocate_particle_set(added_charges%added_particles)
684 IF (ASSOCIATED(added_shells%added_particles)) THEN
686 NULLIFY (added_shells%added_particles)
737 added_charges%added_particles, &
751 CALL allocate_particle_set(added_charges%added_particles, ndim)
776 added_shells%added_particles, &
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| H A D | qmmm_links_methods.F | 161 …added_charges%added_particles(i)%r = alpha*particles(Index1)%r + (1.0_dp - alpha)*particles(Index2…
191 particles(Index1)%f = particles(Index1)%f + alpha*added_charges%added_particles(i)%f
192 … particles(Index2)%f = particles(Index2)%f + (1.0_dp - alpha)*added_charges%added_particles(i)%f
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| H A D | qmmm_tb_methods.F | 196 qmmm_env%added_charges%added_particles, &
440 atoms_mm(Imp)%r = qmmm_env%added_charges%added_particles(IndMM)%r
489 qmmm_env%added_charges%added_particles, &
494 qmmm_env%added_charges%added_particles, &
529 qmmm_env%added_charges%added_particles, &
721 qmmm_env%added_charges%added_particles, &
727 qmmm_env%added_charges%added_particles, &
1078 qmmm_env%added_charges%added_particles, &
1089 qmmm_env%added_charges%added_particles, &
1133 qmmm_env%added_charges%added_particles, &
[all …]
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| H A D | qmmm_util.F | 507 …qmmm_env%qm%added_shells%added_particles(ip)%r = qmmm_env%qm%added_shells%added_particles(ip)%r - …
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| H A D | qmmm_se_forces.F | 189 qmmm_env%added_charges%added_particles, &
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| H A D | qmmm_se_energy.F | 216 qmmm_env%added_charges%added_particles, &
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| H A D | qmmm_gpw_forces.F | 353 qmmm_env%added_charges%added_particles(IndMM)%f(:) = - Forces_added_charges(:,Imm)
362 …qmmm_env%added_shells%added_particles(Imm)%f(:) = qmmm_env%added_shells%added_particles(Imm)%f(:) …
538 CALL qmmm_force_with_gaussian_low(grids, qmmm_env%added_charges%added_particles,&
549 CALL qmmm_force_with_gaussian_low(grids, qmmm_env%added_shells%added_particles,&
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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, &
302 CALL qmmm_elec_with_gaussian_low(grids, qmmm_env%added_shells%added_particles, &
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| H A D | qmmm_init.F | 152 added_shells%added_particles => shell_set
284 ' CHARGE:', qi, added_shells%added_particles(I)%r
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