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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqmmm_per_elpot.F115 Rmax = SQRT(mm_cell%hmat(1, 1)**2 + &
116 mm_cell%hmat(2, 2)**2 + &
117 mm_cell%hmat(3, 3)**2)
120 fac = 2.0e0_dp*Pi/(/mm_cell%hmat(1, 1), mm_cell%hmat(2, 2), mm_cell%hmat(3, 3)/)
122 Vol = mm_cell%hmat(1, 1)* &
123 mm_cell%hmat(2, 2)* &
124 mm_cell%hmat(3, 3)
232 mm_cell=mm_cell, para_env=para_env, &
287 TYPE(cell_type), POINTER :: mm_cell local
316 hmat = mm_cell%hmat
[all …]
H A Dqmmm_util.F318 TYPE(cell_type), POINTER :: mm_cell local
334 IF (mm_cell%perd(i_dim) /= 1) THEN
408 subsys_section, qm_cell, mm_cell, qs_kind_set)
435 IF (mm_cell%perd(i_dim) /= 1) THEN
484 min_coord = MATMUL(mm_cell%hmat, min_coord_lat)
485 max_coord = MATMUL(mm_cell%hmat, max_coord_lat)
541 TYPE(cell_type), POINTER :: mm_cell local
554 qmmm_pbc_aware_mean = MATMUL(mm_cell%hmat, &
565 FUNCTION qmmm_lat_dv(mm_cell, p1, p2)
571 lat_v1 = MATMUL(mm_cell%h_inv, p1)
[all …]
H A Dqmmm_tb_methods.F105 TYPE(cell_type), POINTER :: mm_cell local
315 TYPE(cell_type), POINTER :: mm_cell local
396 CALL ewald_pw_create(ewald_pw, ewald_env, mm_cell, mm_cell, print_section=print_section)
595 TYPE(cell_type), POINTER :: mm_cell local
716 mm_cell, iatom, Forces, Forces_QM(:, iqm), &
833 TYPE(cell_type), POINTER :: mm_cell local
943 CALL ewald_pw_create(ewald_pw, ewald_env, mm_cell, mm_cell, print_section=print_section)
1063 mm_cell, iatom, rcutoff, particles_qm)
1070 mm_cell, iatom, rcutoff, particles_qm)
1260 TYPE(cell_type), POINTER :: mm_cell local
[all …]
H A Dqmmm_gpw_energy.F99 TYPE(cell_type), POINTER :: mm_cell local
197 mm_cell=mm_cell)
257 TYPE(cell_type), POINTER :: mm_cell local
286 … mm_cell=mm_cell, dOmmOqm=qmmm_env%dOmmOqm, periodic=qmmm_env%periodic, &
296 … mm_cell=mm_cell, dOmmOqm=qmmm_env%dOmmOqm, periodic=qmmm_env%periodic, &
307 … mm_cell=mm_cell, dOmmOqm=qmmm_env%dOmmOqm, periodic=qmmm_env%periodic, &
387 TYPE(cell_type), POINTER :: mm_cell local
461 mm_cell=mm_cell)
485 mm_cell=mm_cell, &
499 mm_cell=mm_cell, &
[all …]
H A Dqmmm_gpw_forces.F268 mm_cell=mm_cell)
309 mm_cell=mm_cell)
688 mm_cell=mm_cell)
729 mm_cell=mm_cell, &
747 mm_cell=mm_cell, &
1160 mm_cell=mm_cell, &
1338 mm_cell=mm_cell, &
1437 mm_cell=mm_cell)
1572 mm_cell=mm_cell)
1684 mm_cell=mm_cell, &
[all …]
H A Dmm_collocate_potential.F54 eps_mm_rspace, xdat, ydat, zdat, bo2, n_rep_real, mm_cell) argument
64 TYPE(cell_type), POINTER :: mm_cell local
117 my_shift(3) = mm_cell%hmat(3, 3)*REAL(iz, KIND=dp)
119 my_shift(2) = mm_cell%hmat(2, 2)*REAL(iy, KIND=dp)
121 my_shift(1) = mm_cell%hmat(1, 1)*REAL(ix, KIND=dp)
177 … eps_mm_rspace, xdat, ydat, zdat, bo, force, n_rep_real, mm_cell) argument
190 TYPE(cell_type), POINTER :: mm_cell local
244 my_shift(3) = mm_cell%hmat(3, 3)*REAL(iz, KIND=dp)
246 my_shift(2) = mm_cell%hmat(2, 2)*REAL(iy, KIND=dp)
248 my_shift(1) = mm_cell%hmat(1, 1)*REAL(ix, KIND=dp)
H A Dqmmm_force.F88 TYPE(cell_type), POINTER :: mm_cell, qm_cell local
105 …NULLIFY (subsys_mm, subsys_qm, subsys, qm_atom_index, particles_mm, particles_qm, qm_cell, mm_cell)
116 CALL fist_env_get(qmmm_env%fist_env, cell=mm_cell, subsys=subsys_mm)
160 mm_cell=mm_cell)
176 mm_cell=mm_cell, &
H A Dqmmm_create.F128 TYPE(cell_type), POINTER :: mm_cell, qm_cell_small, super_cell local
144 NULLIFY (qmmm_env_qm, subsys_mm, subsys_qm, mm_cell, qm_cell_small)
237 CALL fist_env_get(fist_env, subsys=subsys_mm, cell=mm_cell)
282 CALL get_cell(mm_cell, abc=abc_mm)
363 CALL cell_clone(mm_cell, super_cell)
389 mm_cell=mm_cell, &
404 mm_cell=mm_cell, &
H A Dqmmm_se_forces.F75 SUBROUTINE deriv_se_qmmm_matrix(qs_env, qmmm_env, particles_mm, mm_cell, para_env, & argument
81 TYPE(cell_type), POINTER :: mm_cell local
172 mm_cell, &
192 mm_cell, &
259 mm_cell, IndQM, itype, forces, forces_qm, se_taper, & argument
268 TYPE(cell_type), POINTER :: mm_cell 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
91 TYPE(cell_type), POINTER :: mm_cell local
201 mm_cell, &
219 mm_cell, &
275 … mm_cell, IndQM, enuclear, itype, se_taper, se_int_control, anag, & argument
284 TYPE(cell_type), POINTER :: mm_cell local
313 r_pbc = pbc(particles_mm(IndMM)%r - particles_qm(IndQM)%r, mm_cell)
H A Dqmmm_elpot.F60 pgfs, mm_cell, compatibility, print_section) argument
65 TYPE(cell_type), POINTER :: mm_cell local
88 Rmax = SQRT(mm_cell%hmat(1, 1)**2 + &
89 mm_cell%hmat(2, 2)**2 + &
90 mm_cell%hmat(3, 3)**2)
H A Dqmmmx_force.F187 TYPE(cell_type), POINTER :: mm_cell local
191 NULLIFY (mm_cell, subsys_qm, subsys_mm, qm_atom_index)
211 CALL fist_env_get(qmmm_env%fist_env, cell=mm_cell, subsys=subsys_mm)
214 CALL apply_qmmm_wrap(subsys_mm, mm_cell, subsys_qm, qm_atom_index, saved_pos)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqmmm_per_elpot.F115 Rmax = SQRT(mm_cell%hmat(1, 1)**2 + &
116 mm_cell%hmat(2, 2)**2 + &
117 mm_cell%hmat(3, 3)**2)
120 fac = 2.0e0_dp*Pi/(/mm_cell%hmat(1, 1), mm_cell%hmat(2, 2), mm_cell%hmat(3, 3)/)
122 Vol = mm_cell%hmat(1, 1)* &
123 mm_cell%hmat(2, 2)* &
124 mm_cell%hmat(3, 3)
232 mm_cell=mm_cell, para_env=para_env, &
287 TYPE(cell_type), POINTER :: mm_cell local
316 hmat = mm_cell%hmat
[all …]
H A Dqmmm_util.F318 TYPE(cell_type), POINTER :: mm_cell local
334 IF (mm_cell%perd(i_dim) /= 1) THEN
408 subsys_section, qm_cell, mm_cell, qs_kind_set)
435 IF (mm_cell%perd(i_dim) /= 1) THEN
484 min_coord = MATMUL(mm_cell%hmat, min_coord_lat)
485 max_coord = MATMUL(mm_cell%hmat, max_coord_lat)
541 TYPE(cell_type), POINTER :: mm_cell local
554 qmmm_pbc_aware_mean = MATMUL(mm_cell%hmat, &
565 FUNCTION qmmm_lat_dv(mm_cell, p1, p2)
571 lat_v1 = MATMUL(mm_cell%h_inv, p1)
[all …]
H A Dqmmm_tb_methods.F105 TYPE(cell_type), POINTER :: mm_cell local
315 TYPE(cell_type), POINTER :: mm_cell local
396 CALL ewald_pw_create(ewald_pw, ewald_env, mm_cell, mm_cell, print_section=print_section)
595 TYPE(cell_type), POINTER :: mm_cell local
716 mm_cell, iatom, Forces, Forces_QM(:, iqm), &
833 TYPE(cell_type), POINTER :: mm_cell local
943 CALL ewald_pw_create(ewald_pw, ewald_env, mm_cell, mm_cell, print_section=print_section)
1063 mm_cell, iatom, rcutoff, particles_qm)
1070 mm_cell, iatom, rcutoff, particles_qm)
1260 TYPE(cell_type), POINTER :: mm_cell local
[all …]
H A Dqmmm_gpw_energy.F99 TYPE(cell_type), POINTER :: mm_cell local
197 mm_cell=mm_cell)
257 TYPE(cell_type), POINTER :: mm_cell local
286 … mm_cell=mm_cell, dOmmOqm=qmmm_env%dOmmOqm, periodic=qmmm_env%periodic, &
296 … mm_cell=mm_cell, dOmmOqm=qmmm_env%dOmmOqm, periodic=qmmm_env%periodic, &
307 … mm_cell=mm_cell, dOmmOqm=qmmm_env%dOmmOqm, periodic=qmmm_env%periodic, &
387 TYPE(cell_type), POINTER :: mm_cell local
461 mm_cell=mm_cell)
485 mm_cell=mm_cell, &
499 mm_cell=mm_cell, &
[all …]
H A Dqmmm_gpw_forces.F268 mm_cell=mm_cell)
309 mm_cell=mm_cell)
688 mm_cell=mm_cell)
729 mm_cell=mm_cell,&
747 mm_cell=mm_cell,&
1161 mm_cell=mm_cell,&
1339 mm_cell=mm_cell,&
1438 mm_cell=mm_cell)
1573 mm_cell=mm_cell)
1685 mm_cell=mm_cell,&
[all …]
H A Dmm_collocate_potential.F54 eps_mm_rspace, xdat, ydat, zdat, bo2, n_rep_real, mm_cell) argument
64 TYPE(cell_type), POINTER :: mm_cell local
117 my_shift(3) = mm_cell%hmat(3, 3)*REAL(iz, KIND=dp)
119 my_shift(2) = mm_cell%hmat(2, 2)*REAL(iy, KIND=dp)
121 my_shift(1) = mm_cell%hmat(1, 1)*REAL(ix, KIND=dp)
177 … eps_mm_rspace, xdat, ydat, zdat, bo, force, n_rep_real, mm_cell) argument
190 TYPE(cell_type), POINTER :: mm_cell local
244 my_shift(3) = mm_cell%hmat(3, 3)*REAL(iz, KIND=dp)
246 my_shift(2) = mm_cell%hmat(2, 2)*REAL(iy, KIND=dp)
248 my_shift(1) = mm_cell%hmat(1, 1)*REAL(ix, KIND=dp)
H A Dqmmm_force.F88 TYPE(cell_type), POINTER :: mm_cell, qm_cell local
105 …NULLIFY (subsys_mm, subsys_qm, subsys, qm_atom_index, particles_mm, particles_qm, qm_cell, mm_cell)
116 CALL fist_env_get(qmmm_env%fist_env, cell=mm_cell, subsys=subsys_mm)
160 mm_cell=mm_cell)
176 mm_cell=mm_cell, &
H A Dqmmm_create.F128 TYPE(cell_type), POINTER :: mm_cell, qm_cell_small, super_cell local
144 NULLIFY (qmmm_env_qm, subsys_mm, subsys_qm, mm_cell, qm_cell_small)
237 CALL fist_env_get(fist_env, subsys=subsys_mm, cell=mm_cell)
282 CALL get_cell(mm_cell, abc=abc_mm)
363 CALL cell_clone(mm_cell, super_cell)
389 mm_cell=mm_cell, &
404 mm_cell=mm_cell, &
H A Dqmmm_se_forces.F75 SUBROUTINE deriv_se_qmmm_matrix(qs_env, qmmm_env, particles_mm, mm_cell, para_env, & argument
81 TYPE(cell_type), POINTER :: mm_cell local
172 mm_cell, &
192 mm_cell, &
259 mm_cell, IndQM, itype, forces, forces_qm, se_taper, & argument
268 TYPE(cell_type), POINTER :: mm_cell 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
91 TYPE(cell_type), POINTER :: mm_cell local
201 mm_cell, &
219 mm_cell, &
275 … mm_cell, IndQM, enuclear, itype, se_taper, se_int_control, anag, & argument
284 TYPE(cell_type), POINTER :: mm_cell local
313 r_pbc = pbc(particles_mm(IndMM)%r - particles_qm(IndQM)%r, mm_cell)
H A Dqmmm_elpot.F60 pgfs, mm_cell, compatibility, print_section) argument
65 TYPE(cell_type), POINTER :: mm_cell local
88 Rmax = SQRT(mm_cell%hmat(1, 1)**2 + &
89 mm_cell%hmat(2, 2)**2 + &
90 mm_cell%hmat(3, 3)**2)
H A Dqmmmx_force.F187 TYPE(cell_type), POINTER :: mm_cell local
191 NULLIFY (mm_cell, subsys_qm, subsys_mm, qm_atom_index)
211 CALL fist_env_get(qmmm_env%fist_env, cell=mm_cell, subsys=subsys_mm)
214 CALL apply_qmmm_wrap(subsys_mm, mm_cell, subsys_qm, qm_atom_index, saved_pos)
H A Dqmmm_init.F475 SUBROUTINE qmmm_init_potential(qmmm_env_qm, mm_cell, & argument
478 TYPE(cell_type), POINTER :: mm_cell local
490 mm_cell=mm_cell, &
500 mm_cell=mm_cell, &
511 mm_cell=mm_cell, &
537 TYPE(cell_type), POINTER :: qm_cell_small, mm_cell local
560 … qmmm_coupl_type=qmmm_env_qm%qmmm_coupl_type, mm_cell=mm_cell, &
564 … qmmm_coupl_type=qmmm_env_qm%qmmm_coupl_type, mm_cell=mm_cell, &
577 mm_cell=mm_cell, &
594 mm_cell=mm_cell, &
[all …]

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