| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qmmm_elpot.F | 59 SUBROUTINE qmmm_potential_init(qmmm_coupl_type, mm_el_pot_radius, potentials, & argument
62 REAL(KIND=dp), DIMENSION(:), POINTER :: mm_el_pot_radius local
95 IF (SIZE(mm_el_pot_radius) /= 0) THEN
97 radius(1) = mm_el_pot_radius(1)
101 Loop_on_all_values: DO I = 2, SIZE(mm_el_pot_radius)
104 IF (mm_el_pot_radius(i) .EQ. radius(j)) THEN
113 radius(Ndim) = mm_el_pot_radius(i)
215 DO J = 1, SIZE(mm_el_pot_radius)
216 IF (rc .EQ. mm_el_pot_radius(J)) THEN
|
| H A D | qmmm_init.F | 167 mm_el_pot_radius(I) = ri
240 ri = mm_el_pot_radius(I)
281 ri = added_shells%mm_el_pot_radius(I)
399 mm_el_pot_radius=qmmm_env_qm%mm_el_pot_radius, &
413 mm_el_pot_radius=added_charges%mm_el_pot_radius, &
439 mm_el_pot_radius=added_shells%mm_el_pot_radius, &
487 mm_el_pot_radius=qmmm_env_qm%mm_el_pot_radius, &
497 mm_el_pot_radius=added_charges%mm_el_pot_radius, &
508 mm_el_pot_radius=added_shells%mm_el_pot_radius, &
1339 mm_atom_chrg=mm_atom_chrg, mm_el_pot_radius=mm_el_pot_radius, &
[all …]
|
| H A D | qmmm_create.F | 120 REAL(dp), DIMENSION(:), POINTER :: mm_atom_chrg, mm_el_pot_radius, & local
145 NULLIFY (mm_atom_chrg, mm_el_pot_radius, qmmm_env_mm, fist_env)
292 ALLOCATE (mm_el_pot_radius(SIZE(mm_atom_index)))
295 mm_el_pot_radius = 0.0_dp
301 mm_el_pot_radius=mm_el_pot_radius, &
310 qmmm_env_qm%mm_el_pot_radius => mm_el_pot_radius
316 CALL setup_qmmm_links(qmmm_section, qmmm_links, mm_el_pot_radius, &
324 mm_atom_chrg, mm_el_pot_radius, mm_el_pot_radius_corr, &
332 CALL print_qmmm_charges(mm_atom_index, mm_atom_chrg, mm_el_pot_radius, &
|
| H A D | qmmm_types_low.F | 152 REAL(KIND=dp), DIMENSION(:), POINTER :: mm_el_pot_radius component
420 IF (ASSOCIATED(qmmm_env%mm_el_pot_radius)) THEN
421 DEALLOCATE (qmmm_env%mm_el_pot_radius)
649 IF (ASSOCIATED(added_charges%mm_el_pot_radius)) THEN
650 DEALLOCATE (added_charges%mm_el_pot_radius)
696 IF (ASSOCIATED(added_shells%mm_el_pot_radius)) THEN
697 DEALLOCATE (added_shells%mm_el_pot_radius)
739 added_charges%mm_el_pot_radius, &
754 ALLOCATE (added_charges%mm_el_pot_radius(ndim))
779 added_shells%mm_el_pot_radius, &
[all …]
|
| H A D | qmmm_gaussian_init.F | 68 mm_el_pot_radius, mm_el_pot_radius_corr, & argument
74 REAL(KIND=dp), DIMENSION(:), POINTER :: mm_el_pot_radius, mm_el_pot_radius_corr local
115 Loop_on_all_values: DO I = 1, SIZE(mm_el_pot_radius)
118 IF (mm_el_pot_radius(i) .EQ. radius(j)) THEN
125 radius(Ndim) = mm_el_pot_radius(i)
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qmmm_elpot.F | 59 SUBROUTINE qmmm_potential_init(qmmm_coupl_type, mm_el_pot_radius, potentials, & argument
62 REAL(KIND=dp), DIMENSION(:), POINTER :: mm_el_pot_radius local
95 IF (SIZE(mm_el_pot_radius) /= 0) THEN
97 radius(1) = mm_el_pot_radius(1)
101 Loop_on_all_values: DO I = 2, SIZE(mm_el_pot_radius)
104 IF (mm_el_pot_radius(i) .EQ. radius(j)) THEN
113 radius(Ndim) = mm_el_pot_radius(i)
215 DO J = 1, SIZE(mm_el_pot_radius)
216 IF (rc .EQ. mm_el_pot_radius(J)) THEN
|
| H A D | qmmm_init.F | 167 mm_el_pot_radius(I) = ri
240 ri = mm_el_pot_radius(I)
281 ri = added_shells%mm_el_pot_radius(I)
399 mm_el_pot_radius=qmmm_env_qm%mm_el_pot_radius, &
413 mm_el_pot_radius=added_charges%mm_el_pot_radius, &
439 mm_el_pot_radius=added_shells%mm_el_pot_radius, &
487 mm_el_pot_radius=qmmm_env_qm%mm_el_pot_radius, &
497 mm_el_pot_radius=added_charges%mm_el_pot_radius, &
508 mm_el_pot_radius=added_shells%mm_el_pot_radius, &
1339 mm_atom_chrg=mm_atom_chrg, mm_el_pot_radius=mm_el_pot_radius, &
[all …]
|
| H A D | qmmm_create.F | 120 REAL(dp), DIMENSION(:), POINTER :: mm_atom_chrg, mm_el_pot_radius, & local
145 NULLIFY (mm_atom_chrg, mm_el_pot_radius, qmmm_env_mm, fist_env)
292 ALLOCATE (mm_el_pot_radius(SIZE(mm_atom_index)))
295 mm_el_pot_radius = 0.0_dp
301 mm_el_pot_radius=mm_el_pot_radius, &
310 qmmm_env_qm%mm_el_pot_radius => mm_el_pot_radius
316 CALL setup_qmmm_links(qmmm_section, qmmm_links, mm_el_pot_radius, &
324 mm_atom_chrg, mm_el_pot_radius, mm_el_pot_radius_corr, &
332 CALL print_qmmm_charges(mm_atom_index, mm_atom_chrg, mm_el_pot_radius, &
|
| H A D | qmmm_types_low.F | 152 REAL(KIND=dp), DIMENSION(:), POINTER :: mm_el_pot_radius component
420 IF (ASSOCIATED(qmmm_env%mm_el_pot_radius)) THEN
421 DEALLOCATE (qmmm_env%mm_el_pot_radius)
649 IF (ASSOCIATED(added_charges%mm_el_pot_radius)) THEN
650 DEALLOCATE (added_charges%mm_el_pot_radius)
696 IF (ASSOCIATED(added_shells%mm_el_pot_radius)) THEN
697 DEALLOCATE (added_shells%mm_el_pot_radius)
739 added_charges%mm_el_pot_radius, &
754 ALLOCATE (added_charges%mm_el_pot_radius(ndim))
779 added_shells%mm_el_pot_radius, &
[all …]
|
| H A D | qmmm_gaussian_init.F | 68 mm_el_pot_radius, mm_el_pot_radius_corr, & argument
74 REAL(KIND=dp), DIMENSION(:), POINTER :: mm_el_pot_radius, mm_el_pot_radius_corr local
115 Loop_on_all_values: DO I = 1, SIZE(mm_el_pot_radius)
118 IF (mm_el_pot_radius(i) .EQ. radius(j)) THEN
125 radius(Ndim) = mm_el_pot_radius(i)
|