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Searched refs:rs_cavity (Results 1 – 4 of 4) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_cdft_utils.F132 TYPE(realspace_grid_type), POINTER :: rs_cavity local
137 particles, subsys, pab, pw_env, rs_cavity, cavity_env, &
340 NULLIFY (rs_cavity)
341 CALL pw_env_get(pw_env, auxbas_rs_grid=rs_cavity, auxbas_pw_pool=auxbas_pw_pool)
342 CALL rs_grid_retain(rs_cavity)
343 CALL rs_grid_zero(rs_cavity)
358 IF (rs_cavity%desc%parallel .AND. .NOT. rs_cavity%desc%distributed) THEN
360 IF (MODULO(iatom, rs_cavity%desc%group_size) == rs_cavity%desc%my_pos) THEN
387 pab, 0, 0, rs_cavity, cell, pw_env%cube_info(1), &
398 CALL rs_pw_transfer(rs_cavity, becke_control%cavity%pw, rs2pw)
[all …]
H A Dmixed_cdft_methods.F2345 TYPE(realspace_grid_type), POINTER :: rs_cavity local
2349 qs_kind_set, particles, subsys_mix, rs_cavity, cavity_env, auxbas_pw_pool, &
2559 NULLIFY (rs_cavity)
2560 CALL pw_env_get(pw_env=mixed_cdft%pw_env, auxbas_rs_grid=rs_cavity, &
2563 CALL rs_grid_retain(rs_cavity)
2564 CALL rs_grid_zero(rs_cavity)
2579 IF (rs_cavity%desc%parallel .AND. .NOT. rs_cavity%desc%distributed) THEN
2581 IF (MODULO(iatom, rs_cavity%desc%group_size) == rs_cavity%desc%my_pos) THEN
2608 rs_cavity, cell, mixed_cdft%pw_env%cube_info(1), &
2620 CALL rs_pw_transfer(rs_cavity, cdft_control%becke_control%cavity%pw, rs2pw)
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_cdft_utils.F131 TYPE(realspace_grid_type), POINTER :: rs_cavity local
136 particles, subsys, pab, pw_env, rs_cavity, cavity_env, &
339 NULLIFY (rs_cavity)
340 CALL pw_env_get(pw_env, auxbas_rs_grid=rs_cavity, auxbas_pw_pool=auxbas_pw_pool)
341 CALL rs_grid_retain(rs_cavity)
342 CALL rs_grid_zero(rs_cavity)
357 IF (rs_cavity%desc%parallel .AND. .NOT. rs_cavity%desc%distributed) THEN
359 IF (MODULO(iatom, rs_cavity%desc%group_size) == rs_cavity%desc%my_pos) THEN
380 … pab, 0, 0, rs_cavity, cell, pw_env%cube_info(1), &
392 CALL rs_pw_transfer(rs_cavity, becke_control%cavity%pw, rs2pw)
[all …]
H A Dmixed_cdft_methods.F2344 TYPE(realspace_grid_type), POINTER :: rs_cavity local
2348 qs_kind_set, particles, subsys_mix, rs_cavity, cavity_env, auxbas_pw_pool, &
2558 NULLIFY (rs_cavity)
2559 CALL pw_env_get(pw_env=mixed_cdft%pw_env, auxbas_rs_grid=rs_cavity, &
2562 CALL rs_grid_retain(rs_cavity)
2563 CALL rs_grid_zero(rs_cavity)
2578 IF (rs_cavity%desc%parallel .AND. .NOT. rs_cavity%desc%distributed) THEN
2580 IF (MODULO(iatom, rs_cavity%desc%group_size) == rs_cavity%desc%my_pos) THEN
2601 … rs_cavity, cell, mixed_cdft%pw_env%cube_info(1), &
2612 CALL rs_pw_transfer(rs_cavity, cdft_control%becke_control%cavity%pw, rs2pw)
[all …]