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Searched defs:mm_atom_index (Results 1 – 20 of 20) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqmmm_elpot.F77 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
248 mm_atom_index) argument
254 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
H A Dqmmm_init.F111 mm_el_pot_radius_corr, mm_atom_index, mm_link_atoms, & argument
117 INTEGER, DIMENSION(:), POINTER :: mm_atom_index, mm_link_atoms local
211 …SUBROUTINE print_qmmm_charges(mm_atom_index, mm_atom_chrg, mm_el_pot_radius, mm_el_pot_radius_corr… argument
213 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
647 … qm_atom_index, mm_atom_index, qm_cell_small, qmmm_coupl_type, eps_mm_rspace, & argument
654 INTEGER, DIMENSION(:), POINTER :: qm_atom_index, mm_atom_index local
1146 mm_atom_index, iw) argument
1150 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
1269 added_charges, mm_atom_index) argument
1275 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
[all …]
H A Dqmmm_types_low.F80 INTEGER, DIMENSION(:), POINTER :: mm_atom_index component
94 INTEGER, DIMENSION(:), POINTER :: mm_atom_index component
150 INTEGER, DIMENSION(:), POINTER :: mm_atom_index component
218 INTEGER, DIMENSION(:), POINTER :: mm_atom_index component
H A Dqmmm_per_elpot.F101 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
280 … Fac, mm_atom_index, mm_cell, para_env, qmmm_per_section, print_section) argument
286 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
H A Dqmmm_gpw_forces.F594 mm_atom_index, num_mm_atoms, cube_info, para_env, & argument
601 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
783 SUBROUTINE qmmm_forces_with_gaussian_LG (pgfs,cgrid,num_mm_atoms,mm_charges,mm_atom_index,& argument
790 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
1204 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
1369 mm_particles,mm_atom_index,num_mm_atoms,& argument
1376 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
1631 SUBROUTINE debug_qmmm_forces_with_gauss_LG(pgfs,aug_pools, rho, mm_charges, mm_atom_index,& argument
1639 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
1747 SUBROUTINE debug_qmmm_forces_with_gauss_LR(pgfs,aug_pools, rho, mm_charges, mm_atom_index,& argument
[all …]
H A Dqmmm_gpw_energy.F373 mm_atom_index, cube_info, para_env, & argument
380 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
534 SUBROUTINE qmmm_elec_with_gaussian_LG(pgfs, cgrid, mm_charges, mm_atom_index, & argument
540 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
747 SUBROUTINE qmmm_elec_with_gaussian_LR(pgfs, grid, mm_charges, mm_atom_index, & argument
753 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
H A Dqmmm_se_energy.F274 particles_mm, mm_charges, mm_atom_index, & argument
283 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
H A Dqmmm_se_forces.F258 potentials, particles_mm, mm_charges, mm_atom_index, & argument
267 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
H A Dqmmm_create.F115 INTEGER, DIMENSION(:), POINTER :: mm_atom_index, mm_link_atoms, & local
H A Dqmmm_tb_methods.F1250 particles_mm, mm_charges, mm_atom_index, mm_cell, IndQM, & argument
1259 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
1332 particles_mm, mm_charges, mm_atom_index, mm_cell, IndQM, & argument
1341 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqmmm_elpot.F77 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
248 mm_atom_index) argument
254 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
H A Dqmmm_init.F111 mm_el_pot_radius_corr, mm_atom_index, mm_link_atoms, & argument
117 INTEGER, DIMENSION(:), POINTER :: mm_atom_index, mm_link_atoms local
211 …SUBROUTINE print_qmmm_charges(mm_atom_index, mm_atom_chrg, mm_el_pot_radius, mm_el_pot_radius_corr… argument
213 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
647 … qm_atom_index, mm_atom_index, qm_cell_small, qmmm_coupl_type, eps_mm_rspace, & argument
654 INTEGER, DIMENSION(:), POINTER :: qm_atom_index, mm_atom_index local
1146 mm_atom_index, iw) argument
1150 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
1269 added_charges, mm_atom_index) argument
1275 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
[all …]
H A Dqmmm_types_low.F80 INTEGER, DIMENSION(:), POINTER :: mm_atom_index component
94 INTEGER, DIMENSION(:), POINTER :: mm_atom_index component
150 INTEGER, DIMENSION(:), POINTER :: mm_atom_index component
218 INTEGER, DIMENSION(:), POINTER :: mm_atom_index component
H A Dqmmm_per_elpot.F101 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
280 … Fac, mm_atom_index, mm_cell, para_env, qmmm_per_section, print_section) argument
286 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
H A Dqmmm_gpw_forces.F594 mm_atom_index, num_mm_atoms, cube_info, para_env, & argument
601 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
783 SUBROUTINE qmmm_forces_with_gaussian_LG(pgfs, cgrid, num_mm_atoms, mm_charges, mm_atom_index, & argument
790 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
1203 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
1368 mm_particles, mm_atom_index, num_mm_atoms, & argument
1375 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
1630 SUBROUTINE debug_qmmm_forces_with_gauss_LG(pgfs, aug_pools, rho, mm_charges, mm_atom_index, & argument
1638 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
1746 SUBROUTINE debug_qmmm_forces_with_gauss_LR(pgfs, aug_pools, rho, mm_charges, mm_atom_index, & argument
[all …]
H A Dqmmm_gpw_energy.F373 mm_atom_index, cube_info, para_env, & argument
380 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
534 SUBROUTINE qmmm_elec_with_gaussian_LG(pgfs, cgrid, mm_charges, mm_atom_index, & argument
540 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
747 SUBROUTINE qmmm_elec_with_gaussian_LR(pgfs, grid, mm_charges, mm_atom_index, & argument
753 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
H A Dqmmm_se_energy.F274 particles_mm, mm_charges, mm_atom_index, & argument
283 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
H A Dqmmm_se_forces.F258 potentials, particles_mm, mm_charges, mm_atom_index, & argument
267 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
H A Dqmmm_create.F115 INTEGER, DIMENSION(:), POINTER :: mm_atom_index, mm_link_atoms, & local
H A Dqmmm_tb_methods.F1250 particles_mm, mm_charges, mm_atom_index, mm_cell, IndQM, & argument
1259 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
1332 particles_mm, mm_charges, mm_atom_index, mm_cell, IndQM, & argument
1341 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local