negf_control (reference) in projects: dports

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Searched refs:negf_control (Results 1 – 8 of 8) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A D	negf_control_types.F	140 ALLOCATE (negf_control) 161 IF (ASSOCIATED(negf_control)) THEN 162 IF (ALLOCATED(negf_control%atomlist_S)) DEALLOCATE (negf_control%atomlist_S) 163 … IF (ALLOCATED(negf_control%atomlist_S_screening)) DEALLOCATE (negf_control%atomlist_S_screening) 185 DEALLOCATE (negf_control) 340 IF (negf_control%integr_max_points < negf_control%integr_min_points) & 341 negf_control%integr_max_points = negf_control%integr_min_points 352 IF (negf_control%eta < 0.0_dp) THEN 366 temp_min = negf_control%eta/(piREAL(2negf_control%delta_npoles - 1, kind=dp))*kelvin 409 … negf_control%atomlist_S_screening(1:natoms_total) = negf_control%atomlist_S(1:natoms_total) [all …]
H A D	negf_methods.F	`252 negf_control=negf_control, & 283 negf_env=negf_env, negf_control=negf_control, & 521 negf_control=negf_control, & 538 negf_control=negf_control, & 733 v_shift_max = negf_control%v_shift + negf_control%v_shift_offset 757 negf_control=negf_control, & 768 negf_control=negf_control, & 786 negf_control=negf_control, & 1071 negf_control=negf_control, & 1089 negf_control=negf_control, & [all …]`
H A D	negf_subgroup_types.F	`72 …SUBROUTINE negf_sub_env_create(sub_env, negf_control, blacs_env_global, blacs_grid_layout, blacs_r… argument 74 TYPE(negf_control_type), POINTER :: negf_control local 95 is_split = negf_control%nprocs > 0 .AND. negf_control%nprocs*2 <= para_env_global%num_pe 101 … group_distribution=sub_env%group_distribution, subgroup_min_size=negf_control%nprocs)`
H A D	negf_env_types.F	164 TYPE(negf_control_type), POINTER :: negf_control local 211 ncontacts = SIZE(negf_control%contacts) 214 IF (negf_control%contacts(icontact)%force_env_index > n_force_env) THEN 243 IF (negf_control%contacts(icontact)%force_env_index > 0) THEN 250 eps_geometry=negf_control%eps_geometry, & 267 IF (negf_control%contacts(icontact)%force_env_index > 0) THEN 285 IF (negf_control%contacts(icontact)%force_env_index <= 0) THEN 294 CALL negf_env_device_init_matrices(negf_env, negf_control, sub_env, qs_env) 718 TYPE(negf_control_type), POINTER :: negf_control local 740 IF (ALLOCATED(negf_control%atomlist_S_screening)) THEN [all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A D	negf_control_types.F	140 ALLOCATE (negf_control) 161 IF (ASSOCIATED(negf_control)) THEN 162 IF (ALLOCATED(negf_control%atomlist_S)) DEALLOCATE (negf_control%atomlist_S) 163 … IF (ALLOCATED(negf_control%atomlist_S_screening)) DEALLOCATE (negf_control%atomlist_S_screening) 185 DEALLOCATE (negf_control) 340 IF (negf_control%integr_max_points < negf_control%integr_min_points) & 341 negf_control%integr_max_points = negf_control%integr_min_points 352 IF (negf_control%eta < 0.0_dp) THEN 366 temp_min = negf_control%eta/(piREAL(2negf_control%delta_npoles - 1, kind=dp))*kelvin 409 … negf_control%atomlist_S_screening(1:natoms_total) = negf_control%atomlist_S(1:natoms_total) [all …]
H A D	negf_methods.F	`252 negf_control=negf_control, & 283 negf_env=negf_env, negf_control=negf_control, & 521 negf_control=negf_control, & 538 negf_control=negf_control, & 733 v_shift_max = negf_control%v_shift + negf_control%v_shift_offset 757 negf_control=negf_control, & 768 negf_control=negf_control, & 786 negf_control=negf_control, & 1071 negf_control=negf_control, & 1089 negf_control=negf_control, & [all …]`
H A D	negf_subgroup_types.F	`72 …SUBROUTINE negf_sub_env_create(sub_env, negf_control, blacs_env_global, blacs_grid_layout, blacs_r… argument 74 TYPE(negf_control_type), POINTER :: negf_control local 95 is_split = negf_control%nprocs > 0 .AND. negf_control%nprocs*2 <= para_env_global%num_pe 101 … group_distribution=sub_env%group_distribution, subgroup_min_size=negf_control%nprocs)`
H A D	negf_env_types.F	164 TYPE(negf_control_type), POINTER :: negf_control local 211 ncontacts = SIZE(negf_control%contacts) 214 IF (negf_control%contacts(icontact)%force_env_index > n_force_env) THEN 243 IF (negf_control%contacts(icontact)%force_env_index > 0) THEN 250 eps_geometry=negf_control%eps_geometry, & 267 IF (negf_control%contacts(icontact)%force_env_index > 0) THEN 285 IF (negf_control%contacts(icontact)%force_env_index <= 0) THEN 294 CALL negf_env_device_init_matrices(negf_env, negf_control, sub_env, qs_env) 718 TYPE(negf_control_type), POINTER :: negf_control local 740 IF (ALLOCATED(negf_control%atomlist_S_screening)) THEN [all …]