/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qmmm_elpot.F | 77 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local 248 mm_atom_index) argument 254 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
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H A D | qmmm_init.F | 111 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 …]
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H A D | qmmm_types_low.F | 80 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
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H A D | qmmm_per_elpot.F | 101 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
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H A D | qmmm_gpw_forces.F | 594 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 …]
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H A D | qmmm_gpw_energy.F | 373 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
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H A D | qmmm_se_energy.F | 274 particles_mm, mm_charges, mm_atom_index, & argument 283 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
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H A D | qmmm_se_forces.F | 258 potentials, particles_mm, mm_charges, mm_atom_index, & argument 267 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
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H A D | qmmm_create.F | 115 INTEGER, DIMENSION(:), POINTER :: mm_atom_index, mm_link_atoms, & local
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H A D | qmmm_tb_methods.F | 1250 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
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qmmm_elpot.F | 77 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local 248 mm_atom_index) argument 254 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
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H A D | qmmm_init.F | 111 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 …]
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H A D | qmmm_types_low.F | 80 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
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H A D | qmmm_per_elpot.F | 101 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
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H A D | qmmm_gpw_forces.F | 594 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 …]
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H A D | qmmm_gpw_energy.F | 373 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
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H A D | qmmm_se_energy.F | 274 particles_mm, mm_charges, mm_atom_index, & argument 283 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
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H A D | qmmm_se_forces.F | 258 potentials, particles_mm, mm_charges, mm_atom_index, & argument 267 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
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H A D | qmmm_create.F | 115 INTEGER, DIMENSION(:), POINTER :: mm_atom_index, mm_link_atoms, & local
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H A D | qmmm_tb_methods.F | 1250 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
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