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Searched refs:iforce_eval (Results 1 – 25 of 26) sorted by relevance

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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dmixed_cdft_utils.F209 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 …]
H A Dforce_env_methods.F959 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 …]
H A Dmixed_environment_utils.F59 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 …]
H A Dinput_cp2k_check.F91 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 …]
H A Dinput_restart_force_eval.F90 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 …]
H A Dmixed_cdft_methods.F502 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 …]
H A Df77_interface.F566 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 …]
H A Dforce_env_types.F680 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
H A Denvironment.F498 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)
H A Dcolvar_methods.F2219 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 …]
H A Doptimize_embedding_potential.F989 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, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dmixed_cdft_utils.F209 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 …]
H A Dforce_env_methods.F921 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 …]
H A Dmixed_environment_utils.F59 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 …]
H A Dinput_cp2k_check.F91 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 …]
H A Dinput_restart_force_eval.F91 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 …]
H A Dmixed_cdft_methods.F501 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 …]
H A Df77_interface.F568 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 …]
H A Dforce_env_types.F680 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
H A Denvironment.F501 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)
H A Dcolvar_methods.F2219 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dfree_energy_methods.F814 INTEGER :: i, iforce_eval, ipar, isize, iw, j, & local
895 DO iforce_eval = 1, nforce_eval
897 iforce_eval, my_val(iforce_eval)
H A Dinput_cp2k_restarts.F220 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
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dfree_energy_methods.F814 INTEGER :: i, iforce_eval, ipar, isize, iw, j, & local
895 DO iforce_eval = 1, nforce_eval
897 iforce_eval, my_val(iforce_eval)
H A Dinput_cp2k_restarts.F218 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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