/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_local_rho_types.F | 44 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) [all …]
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H A D | qs_gapw_densities.F | 70 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, &
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H A D | qs_rho0_types.F | 345 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) [all …]
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H A D | qs_rho0_methods.F | 174 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) [all …]
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H A D | qs_environment_types.F | 521 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)
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H A D | hartree_local_methods.F | 249 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
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H A D | qs_linres_epr_nablavks.F | 161 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
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_local_rho_types.F | 44 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) [all …]
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H A D | qs_gapw_densities.F | 71 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, &
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H A D | qs_rho0_methods.F | 186 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, & [all …]
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H A D | qs_rho0_types.F | 345 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) [all …]
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H A D | hartree_local_methods.F | 248 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
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H A D | qs_environment_types.F | 509 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)
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H A D | qs_linres_epr_nablavks.F | 156 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
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