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Searched refs:rho0_atom_set (Results 1 – 14 of 14) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_local_rho_types.F44 TYPE(rho0_atom_type), DIMENSION(:), POINTER :: rho0_atom_set component
183 POINTER :: rho0_atom_set local
190 IF (PRESENT(rho0_atom_set)) rho0_atom_set => local_rho_set%rho0_atom_set
210 NULLIFY (local_rho_set%rho0_atom_set)
232 IF (ASSOCIATED(local_rho_set%rho0_atom_set)) THEN
233 CALL deallocate_rho0_atom(local_rho_set%rho0_atom_set)
264 POINTER :: rho0_atom_set local
277 IF (PRESENT(rho0_atom_set)) THEN
278 IF (ASSOCIATED(local_rho_set%rho0_atom_set)) THEN
279 CALL deallocate_rho0_atom(local_rho_set%rho0_atom_set)
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H A Dqs_gapw_densities.F70 TYPE(rho0_atom_type), DIMENSION(:), POINTER :: rho0_atom_set local
86 NULLIFY (rho0_atom_set)
100 rho0_atom_set=rho0_atom_set)
108 rho0_atom_set => local_rho_set%rho0_atom_set
137 CALL calculate_rho0_atom(gapw_control, rho_atom_set, rho0_atom_set, rho0_mpole, &
H A Dqs_rho0_types.F345 SUBROUTINE deallocate_rho0_atom(rho0_atom_set) argument
347 TYPE(rho0_atom_type), DIMENSION(:), POINTER :: rho0_atom_set local
354 IF (ASSOCIATED(rho0_atom_set)) THEN
356 natom = SIZE(rho0_atom_set)
359 IF (ASSOCIATED(rho0_atom_set(iat)%rho0_rad_h)) THEN
360 DEALLOCATE (rho0_atom_set(iat)%rho0_rad_h%r_coef)
361 DEALLOCATE (rho0_atom_set(iat)%rho0_rad_h)
363 IF (ASSOCIATED(rho0_atom_set(iat)%vrho0_rad_h)) THEN
364 DEALLOCATE (rho0_atom_set(iat)%vrho0_rad_h%r_coef)
365 DEALLOCATE (rho0_atom_set(iat)%vrho0_rad_h)
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H A Dqs_rho0_methods.F174 SUBROUTINE calculate_rho0_atom(gapw_control, rho_atom_set, rho0_atom_set, & argument
179 TYPE(rho0_atom_type), DIMENSION(:), POINTER :: rho0_atom_set local
224 rho0_atom_set(iatom)%rho0_rad_h%r_coef = 0.0_dp
281 rho0_atom_set(iatom)%rho0_rad_h%r_coef(1:nr, iso) = &
283 rho0_atom_set(iatom)%vrho0_rad_h%r_coef(1:nr, iso) = &
289 rho0_atom_set(iatom)%rho0_rad_h%r_coef(ir, iso)
375 TYPE(rho0_atom_type), DIMENSION(:), POINTER :: rho0_atom_set local
390 NULLIFY (rho0_atom_set)
407 CALL allocate_rho0_atom(rho0_atom_set, natom)
470 CALL allocate_rho0_atom_rad(rho0_atom_set(iatom), nr, nchan_s)
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H A Dqs_environment_types.F521 rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, & argument
605 POINTER :: rho0_atom_set local
745 IF (PRESENT(rho0_atom_set)) &
746 CALL get_local_rho(qs_env%local_rho_set, rho0_atom_set=rho0_atom_set)
1074 input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, & argument
1108 POINTER :: rho0_atom_set local
1284 IF (PRESENT(rho0_atom_set)) THEN
1285 CALL set_local_rho(qs_env%local_rho_set, rho0_atom_set=rho0_atom_set)
H A Dhartree_local_methods.F249 TYPE(rho0_atom_type), DIMENSION(:), POINTER :: rho0_atom_set local
258 NULLIFY (atomic_kind_set, qs_kind_set, rho_atom_set, rho0_atom_set)
276 CALL get_local_rho(local_rho_set, rho_atom_set, rho0_atom_set, rho0_mpole, rhoz_set)
391 rrad_0 => rho0_atom_set(iatom)%rho0_rad_h%r_coef
392 vrrad_0 => rho0_atom_set(iatom)%vrho0_rad_h%r_coef
H A Dqs_linres_epr_nablavks.F161 TYPE(rho0_atom_type), DIMENSION(:), POINTER :: rho0_atom_set local
197 NULLIFY (rho0_atom_set)
267 rho0_atom_set=rho0_atom_set, &
388 rho_rad_0 => rho0_atom_set(iatom)%rho0_rad_h%r_coef
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_local_rho_types.F44 TYPE(rho0_atom_type), DIMENSION(:), POINTER :: rho0_atom_set component
183 POINTER :: rho0_atom_set local
190 IF (PRESENT(rho0_atom_set)) rho0_atom_set => local_rho_set%rho0_atom_set
210 NULLIFY (local_rho_set%rho0_atom_set)
232 IF (ASSOCIATED(local_rho_set%rho0_atom_set)) THEN
233 CALL deallocate_rho0_atom(local_rho_set%rho0_atom_set)
264 POINTER :: rho0_atom_set local
277 IF (PRESENT(rho0_atom_set)) THEN
278 IF (ASSOCIATED(local_rho_set%rho0_atom_set)) THEN
279 CALL deallocate_rho0_atom(local_rho_set%rho0_atom_set)
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H A Dqs_gapw_densities.F71 TYPE(rho0_atom_type), DIMENSION(:), POINTER :: rho0_atom_set local
88 NULLIFY (rho0_atom_set)
102 rho0_atom_set=rho0_atom_set)
110 rho0_atom_set => local_rho_set%rho0_atom_set
134 CALL calculate_rho0_atom(gapw_control, rho_atom_set, rho0_atom_set, rho0_mpole, &
H A Dqs_rho0_methods.F186 TYPE(rho0_atom_type), DIMENSION(:), POINTER :: rho0_atom_set local
229 rho0_atom_set(iatom)%rho0_rad_h%r_coef = 0.0_dp
286 rho0_atom_set(iatom)%rho0_rad_h%r_coef(1:nr, iso) = &
288 rho0_atom_set(iatom)%vrho0_rad_h%r_coef(1:nr, iso) = &
294 rho0_atom_set(iatom)%rho0_rad_h%r_coef(ir, iso)
382 TYPE(rho0_atom_type), DIMENSION(:), POINTER :: rho0_atom_set local
398 NULLIFY (rho0_atom_set)
419 CALL allocate_rho0_atom(rho0_atom_set, natom)
479 CALL allocate_rho0_atom_rad(rho0_atom_set(iatom), nr, nchan_s)
530 rho0_atom_set=rho0_atom_set, &
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H A Dqs_rho0_types.F345 SUBROUTINE deallocate_rho0_atom(rho0_atom_set) argument
347 TYPE(rho0_atom_type), DIMENSION(:), POINTER :: rho0_atom_set local
354 IF (ASSOCIATED(rho0_atom_set)) THEN
356 natom = SIZE(rho0_atom_set)
359 IF (ASSOCIATED(rho0_atom_set(iat)%rho0_rad_h)) THEN
360 DEALLOCATE (rho0_atom_set(iat)%rho0_rad_h%r_coef)
361 DEALLOCATE (rho0_atom_set(iat)%rho0_rad_h)
363 IF (ASSOCIATED(rho0_atom_set(iat)%vrho0_rad_h)) THEN
364 DEALLOCATE (rho0_atom_set(iat)%vrho0_rad_h%r_coef)
365 DEALLOCATE (rho0_atom_set(iat)%vrho0_rad_h)
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H A Dhartree_local_methods.F248 TYPE(rho0_atom_type), DIMENSION(:), POINTER :: rho0_atom_set local
257 NULLIFY (atomic_kind_set, qs_kind_set, rho_atom_set, rho0_atom_set)
281 rho0_atom_set => p_env%local_rho_set%rho0_atom_set
287 rho0_atom_set=rho0_atom_set, &
403 rrad_0 => rho0_atom_set(iatom)%rho0_rad_h%r_coef
404 vrrad_0 => rho0_atom_set(iatom)%vrho0_rad_h%r_coef
H A Dqs_environment_types.F509 rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, & argument
592 POINTER :: rho0_atom_set local
725 IF (PRESENT(rho0_atom_set)) &
726 CALL get_local_rho(qs_env%local_rho_set, rho0_atom_set=rho0_atom_set)
1044 input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, & argument
1077 POINTER :: rho0_atom_set local
1245 IF (PRESENT(rho0_atom_set)) THEN
1246 CALL set_local_rho(qs_env%local_rho_set, rho0_atom_set=rho0_atom_set)
H A Dqs_linres_epr_nablavks.F156 TYPE(rho0_atom_type), DIMENSION(:), POINTER :: rho0_atom_set local
192 NULLIFY (rho0_atom_set)
261 rho0_atom_set=rho0_atom_set, &
380 rho_rad_0 => rho0_atom_set(iatom)%rho0_rad_h%r_coef