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Searched refs:particles_mm (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqmmm_util.F170 particles_mm(qm_index)%v(1) = ABS(particles_mm(qm_index)%v(1))
172 particles_mm(qm_index)%v(1) = -ABS(particles_mm(qm_index)%v(1))
178 particles_mm(qm_index)%v(2) = ABS(particles_mm(qm_index)%v(2))
186 particles_mm(qm_index)%v(3) = ABS(particles_mm(qm_index)%v(3))
263 particles_mm(qm_index)%f(1) = particles_mm(qm_index)%f(1) + &
269 particles_mm(qm_index)%f(1) = particles_mm(qm_index)%f(1) + &
276 particles_mm(qm_index)%f(2) = particles_mm(qm_index)%f(2) + &
282 particles_mm(qm_index)%f(2) = particles_mm(qm_index)%f(2) + &
289 particles_mm(qm_index)%f(3) = particles_mm(qm_index)%f(3) + &
295 particles_mm(qm_index)%f(3) = particles_mm(qm_index)%f(3) + &
[all …]
H A Dqmmm_force.F93 TYPE(particle_type), DIMENSION(:), POINTER :: particles_mm, particles_qm local
105 …NULLIFY (subsys_mm, subsys_qm, subsys, qm_atom_index, particles_mm, particles_qm, qm_cell, mm_cell)
128 particles_mm => subsys_mm%particles%els
151 IF (qmmm_added_chrg) CALL qmmm_added_chrg_coord(qmmm_env%qm, particles_mm)
159 mm_particles=particles_mm, &
175 qmmm_env%qm, particles_mm, &
193 particles_mm => subsys_mm%particles%els
195 … particles_mm(qm_atom_index(ip))%f = particles_mm(qm_atom_index(ip))%f + particles_qm(ip)%f
198 IF (qmmm_added_chrg) CALL qmmm_added_chrg_forces(qmmm_env%qm, particles_mm)
208 DO ip = 1, SIZE(particles_mm)
[all …]
H A Dqmmm_tb_methods.F104 TYPE(particle_type), DIMENSION(:), POINTER :: particles_mm local
314 TYPE(particle_type), DIMENSION(:), POINTER :: particles_mm local
416 atoms_mm(Imp)%r = particles_mm(IndMM)%r
594 TYPE(particle_type), DIMENSION(:), POINTER :: particles_mm local
751 particles_mm(iatom)%f(:) = particles_mm(iatom)%f(:) + Forces_QM(:, iqm)
797 particles_mm(iatom)%f(:) = particles_mm(iatom)%f(:) + Forces_QM(:, iqm)
832 TYPE(particle_type), DIMENSION(:), POINTER :: particles_mm local
963 atoms_mm(Imp)%r = particles_mm(IndMM)%r
1166 particles_mm(iatom)%f(:) = particles_mm(iatom)%f(:) + Forces_QM(:, iqm)
1212 particles_mm(iatom)%f(:) = particles_mm(iatom)%f(:) + Forces_QM(:, iqm)
[all …]
H A Dqmmm_se_forces.F75 SUBROUTINE deriv_se_qmmm_matrix(qs_env, qmmm_env, particles_mm, mm_cell, para_env, & argument
80 TYPE(particle_type), DIMENSION(:), POINTER :: particles_mm local
169 particles_mm, &
222 particles_mm(iatom)%f(:) = particles_mm(iatom)%f(:) + Forces_QM(:, iqm)
258 potentials, particles_mm, mm_charges, mm_atom_index, & argument
265 TYPE(particle_type), DIMENSION(:), POINTER :: particles_mm local
297 r_pbc = pbc(particles_mm(IndMM)%r - particles_qm(IndQM)%r, mm_cell)
H A Dqmmm_se_energy.F86 SUBROUTINE build_se_qmmm_matrix(qs_env, qmmm_env, particles_mm, mm_cell, para_env) argument
90 TYPE(particle_type), DIMENSION(:), POINTER :: particles_mm local
198 particles_mm, &
274 particles_mm, mm_charges, mm_atom_index, & argument
281 TYPE(particle_type), DIMENSION(:), POINTER :: particles_mm local
313 r_pbc = pbc(particles_mm(IndMM)%r - particles_qm(IndQM)%r, mm_cell)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqmmm_util.F170 particles_mm(qm_index)%v(1) = ABS(particles_mm(qm_index)%v(1))
172 particles_mm(qm_index)%v(1) = -ABS(particles_mm(qm_index)%v(1))
178 particles_mm(qm_index)%v(2) = ABS(particles_mm(qm_index)%v(2))
186 particles_mm(qm_index)%v(3) = ABS(particles_mm(qm_index)%v(3))
263 particles_mm(qm_index)%f(1) = particles_mm(qm_index)%f(1) + &
269 particles_mm(qm_index)%f(1) = particles_mm(qm_index)%f(1) + &
276 particles_mm(qm_index)%f(2) = particles_mm(qm_index)%f(2) + &
282 particles_mm(qm_index)%f(2) = particles_mm(qm_index)%f(2) + &
289 particles_mm(qm_index)%f(3) = particles_mm(qm_index)%f(3) + &
295 particles_mm(qm_index)%f(3) = particles_mm(qm_index)%f(3) + &
[all …]
H A Dqmmm_force.F93 TYPE(particle_type), DIMENSION(:), POINTER :: particles_mm, particles_qm local
105 …NULLIFY (subsys_mm, subsys_qm, subsys, qm_atom_index, particles_mm, particles_qm, qm_cell, mm_cell)
128 particles_mm => subsys_mm%particles%els
151 IF (qmmm_added_chrg) CALL qmmm_added_chrg_coord(qmmm_env%qm, particles_mm)
159 mm_particles=particles_mm, &
175 qmmm_env%qm, particles_mm, &
193 particles_mm => subsys_mm%particles%els
195 … particles_mm(qm_atom_index(ip))%f = particles_mm(qm_atom_index(ip))%f + particles_qm(ip)%f
198 IF (qmmm_added_chrg) CALL qmmm_added_chrg_forces(qmmm_env%qm, particles_mm)
208 DO ip = 1, SIZE(particles_mm)
[all …]
H A Dqmmm_tb_methods.F104 TYPE(particle_type), DIMENSION(:), POINTER :: particles_mm local
314 TYPE(particle_type), DIMENSION(:), POINTER :: particles_mm local
416 atoms_mm(Imp)%r = particles_mm(IndMM)%r
594 TYPE(particle_type), DIMENSION(:), POINTER :: particles_mm local
751 particles_mm(iatom)%f(:) = particles_mm(iatom)%f(:) + Forces_QM(:, iqm)
797 particles_mm(iatom)%f(:) = particles_mm(iatom)%f(:) + Forces_QM(:, iqm)
832 TYPE(particle_type), DIMENSION(:), POINTER :: particles_mm local
963 atoms_mm(Imp)%r = particles_mm(IndMM)%r
1166 particles_mm(iatom)%f(:) = particles_mm(iatom)%f(:) + Forces_QM(:, iqm)
1212 particles_mm(iatom)%f(:) = particles_mm(iatom)%f(:) + Forces_QM(:, iqm)
[all …]
H A Dqmmm_se_forces.F75 SUBROUTINE deriv_se_qmmm_matrix(qs_env, qmmm_env, particles_mm, mm_cell, para_env, & argument
80 TYPE(particle_type), DIMENSION(:), POINTER :: particles_mm local
169 particles_mm, &
222 particles_mm(iatom)%f(:) = particles_mm(iatom)%f(:) + Forces_QM(:, iqm)
258 potentials, particles_mm, mm_charges, mm_atom_index, & argument
265 TYPE(particle_type), DIMENSION(:), POINTER :: particles_mm local
297 r_pbc = pbc(particles_mm(IndMM)%r - particles_qm(IndQM)%r, mm_cell)
H A Dqmmm_se_energy.F86 SUBROUTINE build_se_qmmm_matrix(qs_env, qmmm_env, particles_mm, mm_cell, para_env) argument
90 TYPE(particle_type), DIMENSION(:), POINTER :: particles_mm local
198 particles_mm, &
274 particles_mm, mm_charges, mm_atom_index, & argument
281 TYPE(particle_type), DIMENSION(:), POINTER :: particles_mm local
313 r_pbc = pbc(particles_mm(IndMM)%r - particles_qm(IndQM)%r, mm_cell)