/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | mixed_cdft_utils.F | 209 DO iforce_eval = 1, nforce_eval 332 DO iforce_eval = 2, nforce_eval 353 DO iforce_eval = 2, nforce_eval 431 ALLOCATE (atoms(iforce_eval, i)%array(array_sizes(iforce_eval, i, 1))) 432 ALLOCATE (coeff(iforce_eval, i)%array(array_sizes(iforce_eval, i, 1))) 1097 DO iforce_eval = 1, nforce_eval 1112 DO iforce_eval = 2, nforce_eval 1169 DO iforce_eval = 1, nforce_eval 1226 IF (iforce_eval == 1) THEN 1278 DO iforce_eval = 1, nforce_eval [all …]
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H A D | force_env_methods.F | 959 NULLIFY (subsystems(iforce_eval)%subsys, particles(iforce_eval)%list) 960 NULLIFY (results(iforce_eval)%results, virials(iforce_eval)%virial) 1028 DO iforce_eval = 1, nforce_eval 1029 ALLOCATE (global_forces(iforce_eval)%forces(3, glob_natoms(iforce_eval))) 1151 force_env%mixed_env%val(iforce_eval) = energies(iforce_eval) 1181 DO iforce_eval = 1, nforce_eval 1267 DO iforce_eval = 1, nforce_eval 1268 NULLIFY (subsystems(iforce_eval)%subsys, particles(iforce_eval)%list) 1269 NULLIFY (results(iforce_eval)%results, virials(iforce_eval)%virial) 1305 DO iforce_eval = 1, nforce_eval [all …]
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H A D | mixed_environment_utils.F | 59 virials, results, factor, iforce_eval, nforce_eval, map_index, & argument 69 INTEGER, INTENT(IN) :: iforce_eval, nforce_eval local 84 natom = SIZE(global_forces(iforce_eval)%forces, 2) 85 CALL get_subsys_map_index(mapping_section, natom, iforce_eval, nforce_eval, map_index) 98 virial_mix%pv_total = virial_mix%pv_total + factor*virials(iforce_eval)%virial%pv_total 101 virial_mix%pv_xc = virial_mix%pv_xc + factor*virials(iforce_eval)%virial%pv_xc 114 dip_exists = test_for_result(results=results(iforce_eval)%results, description=description) 121 CALL get_results(results=results(iforce_eval)%results, description=description, & 140 SUBROUTINE get_subsys_map_index(mapping_section, natom, iforce_eval, nforce_eval, map_index, & argument 144 INTEGER, INTENT(IN) :: natom, iforce_eval, nforce_eval local [all …]
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H A D | input_cp2k_check.F | 91 DO iforce_eval = 1, nforce_eval 93 i_rep_section=iforce_eval) 97 DO iforce_eval = 1, nforce_eval 99 i_rep_section=iforce_eval) 115 DO iforce_eval = 1, nforce_eval 116 section => section_vals_get_subs_vals3(sections, "DFT", i_rep_section=iforce_eval) 295 iforce_eval, myi, n_rep_val, & local 340 DO iforce_eval = 1, nforce_eval1 342 i_rep_section=iforce_eval) 344 i_rep_section=iforce_eval) [all …]
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H A D | input_restart_force_eval.F | 90 INTEGER :: i_subsys, iforce_eval, myid, nforce_eval local 115 iforce_eval = 1 117 i_rep_section=i_force_eval(iforce_eval)) 125 iforce_eval = i_subsys 127 … i_rep_section=i_force_eval(iforce_eval)) 138 i_rep_section=i_force_eval(iforce_eval)) 147 i_rep_section=i_force_eval(iforce_eval)) 164 DO iforce_eval = 2, nforce_eval 166 … i_rep_section=i_force_eval(iforce_eval)) 174 DO iforce_eval = 2, nforce_eval [all …]
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H A D | mixed_cdft_methods.F | 502 DO iforce_eval = 1, nforce_eval 915 IF (iforce_eval == 1) THEN 918 jforce_eval = iforce_eval - 1 937 IF (iforce_eval == 1) THEN 1036 IF (iforce_eval == 1) THEN 1044 IF (iforce_eval == 1) THEN 1085 DO iforce_eval = 1, nforce_eval 1252 DO iforce_eval = 2, nforce_eval 1575 DO iforce_eval = 1, nforce_eval 1576 strength(:, iforce_eval) = mixed_env%strength(iforce_eval, :) [all …]
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H A D | f77_interface.F | 566 INTEGER :: handle, i, ierr2, iforce_eval, isubforce_eval, k, method_name_id, my_group, & local 700 DO iforce_eval = 2, nforce_eval 709 DO iforce_eval = 1, nforce_eval 732 isubforce_eval = iforce_eval - 1 745 isubforce_eval = iforce_eval - 1 762 i_force_eval(iforce_eval), i_force_eval(iforce_eval)) 763 IF (iforce_eval /= 1) use_motion_section = .FALSE. 872 IF (nforce_eval > 1 .AND. iforce_eval == 1) THEN 880 IF (iforce_eval == 1) THEN 883 force_env%sub_force_env(iforce_eval - 1)%force_env => my_force_env [all …]
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H A D | force_env_types.F | 680 INTEGER :: iforce_eval, main_force_eval local 695 DO iforce_eval = 1, nforce_eval 696 IF (ANY(my_i_force_eval == iforce_eval)) CYCLE 697 main_force_eval = iforce_eval
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H A D | environment.F | 498 INTEGER :: cpuid, cpuid_static, i_diag, i_fft, iforce_eval, method_name_id, n_rep_val, & local 698 DO iforce_eval = 1, nforce_eval 700 i_rep_section=i_force_eval(iforce_eval)) 702 i_rep_section=i_force_eval(iforce_eval)) 712 i_rep_section=i_force_eval(iforce_eval)) 723 CALL integer_to_string(i_force_eval(iforce_eval), env_num)
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H A D | colvar_methods.F | 2219 DO iforce_eval = 1, nforce_eval 2220 NULLIFY (subsystems(iforce_eval)%subsys, particles(iforce_eval)%list) 2234 glob_natoms(iforce_eval) = natom_iforce 2243 DO iforce_eval = 1, nforce_eval 2244 ALLOCATE (global_forces(iforce_eval)%forces(3, glob_natoms(iforce_eval))) 2245 global_forces(iforce_eval)%forces = 0.0_dp 2268 DO iforce_eval = 1, nforce_eval 2271 dedf = evalfd(1, iforce_eval, values, dx, err) 2284 CALL get_subsys_map_index(mapping_section, glob_natoms(iforce_eval), iforce_eval, & 2288 DO iparticle = 1, glob_natoms(iforce_eval) [all …]
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H A D | optimize_embedding_potential.F | 989 SUBROUTINE Coulomb_guess(v_rspace, rhs, mapping_section, qs_env, nforce_eval, iforce_eval, eta) argument 994 INTEGER :: nforce_eval, iforce_eval local 1017 CALL get_subsys_map_index(mapping_section, natom, iforce_eval, nforce_eval, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | mixed_cdft_utils.F | 209 DO iforce_eval = 1, nforce_eval 332 DO iforce_eval = 2, nforce_eval 353 DO iforce_eval = 2, nforce_eval 431 ALLOCATE (atoms(iforce_eval, i)%array(array_sizes(iforce_eval, i, 1))) 432 ALLOCATE (coeff(iforce_eval, i)%array(array_sizes(iforce_eval, i, 1))) 1097 DO iforce_eval = 1, nforce_eval 1112 DO iforce_eval = 2, nforce_eval 1169 DO iforce_eval = 1, nforce_eval 1226 IF (iforce_eval == 1) THEN 1278 DO iforce_eval = 1, nforce_eval [all …]
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H A D | force_env_methods.F | 921 NULLIFY (subsystems(iforce_eval)%subsys, particles(iforce_eval)%list) 922 NULLIFY (results(iforce_eval)%results, virials(iforce_eval)%virial) 990 DO iforce_eval = 1, nforce_eval 991 ALLOCATE (global_forces(iforce_eval)%forces(3, glob_natoms(iforce_eval))) 1113 force_env%mixed_env%val(iforce_eval) = energies(iforce_eval) 1143 DO iforce_eval = 1, nforce_eval 1229 DO iforce_eval = 1, nforce_eval 1230 NULLIFY (subsystems(iforce_eval)%subsys, particles(iforce_eval)%list) 1231 NULLIFY (results(iforce_eval)%results, virials(iforce_eval)%virial) 1267 DO iforce_eval = 1, nforce_eval [all …]
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H A D | mixed_environment_utils.F | 59 virials, results, factor, iforce_eval, nforce_eval, map_index, & argument 69 INTEGER, INTENT(IN) :: iforce_eval, nforce_eval local 84 natom = SIZE(global_forces(iforce_eval)%forces, 2) 85 CALL get_subsys_map_index(mapping_section, natom, iforce_eval, nforce_eval, map_index) 98 virial_mix%pv_total = virial_mix%pv_total + factor*virials(iforce_eval)%virial%pv_total 101 virial_mix%pv_xc = virial_mix%pv_xc + factor*virials(iforce_eval)%virial%pv_xc 114 dip_exists = test_for_result(results=results(iforce_eval)%results, description=description) 121 CALL get_results(results=results(iforce_eval)%results, description=description, & 140 SUBROUTINE get_subsys_map_index(mapping_section, natom, iforce_eval, nforce_eval, map_index, & argument 144 INTEGER, INTENT(IN) :: natom, iforce_eval, nforce_eval local [all …]
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H A D | input_cp2k_check.F | 91 DO iforce_eval = 1, nforce_eval 93 i_rep_section=iforce_eval) 97 DO iforce_eval = 1, nforce_eval 99 i_rep_section=iforce_eval) 115 DO iforce_eval = 1, nforce_eval 116 section => section_vals_get_subs_vals3(sections, "DFT", i_rep_section=iforce_eval) 295 iforce_eval, myi, n_rep_val, & local 340 DO iforce_eval = 1, nforce_eval1 342 i_rep_section=iforce_eval) 344 i_rep_section=iforce_eval) [all …]
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H A D | input_restart_force_eval.F | 91 INTEGER :: i_subsys, iforce_eval, myid, nforce_eval local 116 iforce_eval = 1 118 i_rep_section=i_force_eval(iforce_eval)) 126 iforce_eval = i_subsys 128 … i_rep_section=i_force_eval(iforce_eval)) 139 i_rep_section=i_force_eval(iforce_eval)) 148 i_rep_section=i_force_eval(iforce_eval)) 165 DO iforce_eval = 2, nforce_eval 167 … i_rep_section=i_force_eval(iforce_eval)) 175 DO iforce_eval = 2, nforce_eval [all …]
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H A D | mixed_cdft_methods.F | 501 DO iforce_eval = 1, nforce_eval 914 IF (iforce_eval == 1) THEN 917 jforce_eval = iforce_eval - 1 936 IF (iforce_eval == 1) THEN 1035 IF (iforce_eval == 1) THEN 1043 IF (iforce_eval == 1) THEN 1084 DO iforce_eval = 1, nforce_eval 1251 DO iforce_eval = 2, nforce_eval 1574 DO iforce_eval = 1, nforce_eval 1575 strength(:, iforce_eval) = mixed_env%strength(iforce_eval, :) [all …]
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H A D | f77_interface.F | 568 INTEGER :: handle, i, ierr2, iforce_eval, isubforce_eval, k, method_name_id, my_group, & local 702 DO iforce_eval = 2, nforce_eval 711 DO iforce_eval = 1, nforce_eval 734 isubforce_eval = iforce_eval - 1 747 isubforce_eval = iforce_eval - 1 764 i_force_eval(iforce_eval), i_force_eval(iforce_eval)) 765 IF (iforce_eval /= 1) use_motion_section = .FALSE. 874 IF (nforce_eval > 1 .AND. iforce_eval == 1) THEN 882 IF (iforce_eval == 1) THEN 885 force_env%sub_force_env(iforce_eval - 1)%force_env => my_force_env [all …]
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H A D | force_env_types.F | 680 INTEGER :: iforce_eval, main_force_eval local 695 DO iforce_eval = 1, nforce_eval 696 IF (ANY(my_i_force_eval == iforce_eval)) CYCLE 697 main_force_eval = iforce_eval
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H A D | environment.F | 501 INTEGER :: cpuid, cpuid_static, i_diag, i_fft, iforce_eval, method_name_id, n_rep_val, & local 701 DO iforce_eval = 1, nforce_eval 703 i_rep_section=i_force_eval(iforce_eval)) 705 i_rep_section=i_force_eval(iforce_eval)) 715 i_rep_section=i_force_eval(iforce_eval)) 726 CALL integer_to_string(i_force_eval(iforce_eval), env_num)
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H A D | colvar_methods.F | 2219 DO iforce_eval = 1, nforce_eval 2220 NULLIFY (subsystems(iforce_eval)%subsys, particles(iforce_eval)%list) 2234 glob_natoms(iforce_eval) = natom_iforce 2243 DO iforce_eval = 1, nforce_eval 2244 ALLOCATE (global_forces(iforce_eval)%forces(3, glob_natoms(iforce_eval))) 2245 global_forces(iforce_eval)%forces = 0.0_dp 2268 DO iforce_eval = 1, nforce_eval 2271 dedf = evalfd(1, iforce_eval, values, dx, err) 2284 CALL get_subsys_map_index(mapping_section, glob_natoms(iforce_eval), iforce_eval, & 2288 DO iparticle = 1, glob_natoms(iforce_eval) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
H A D | free_energy_methods.F | 814 INTEGER :: i, iforce_eval, ipar, isize, iw, j, & local 895 DO iforce_eval = 1, nforce_eval 897 iforce_eval, my_val(iforce_eval)
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H A D | input_cp2k_restarts.F | 220 INTEGER :: handle, iforce_eval, myid, nforce_eval local 252 DO iforce_eval = 1, nforce_eval 254 i_rep_section=i_force_eval(iforce_eval)) 259 IF (iforce_eval > 1) my_force_b => my_force_env%sub_force_env(iforce_eval - 1)%force_env
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
H A D | free_energy_methods.F | 814 INTEGER :: i, iforce_eval, ipar, isize, iw, j, & local 895 DO iforce_eval = 1, nforce_eval 897 iforce_eval, my_val(iforce_eval)
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H A D | input_cp2k_restarts.F | 218 INTEGER :: handle, iforce_eval, myid, nforce_eval local 250 DO iforce_eval = 1, nforce_eval 252 i_rep_section=i_force_eval(iforce_eval)) 257 IF (iforce_eval > 1) my_force_b => my_force_env%sub_force_env(iforce_eval - 1)%force_env
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