Searched refs:mp_rho (Results 1 – 8 of 8) sorted by relevance
/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_rho0_types.F | 108 ALLOCATE (mp_rho(natom)) 206 NULLIFY (rho0%mp_rho) 328 natom = SIZE(mp_rho) 337 DEALLOCATE (mp_rho) 392 IF (ASSOCIATED(rho0%mp_rho)) CALL deallocate_mpole_rho(rho0%mp_rho) 470 IF (PRESENT(mp_rho)) mp_rho => rho0_mpole%mp_rho 526 mp_rho%Qlm_h = 0.0_dp 527 mp_rho%Qlm_s = 0.0_dp 528 mp_rho%Qlm_tot = 0.0_dp 529 mp_rho%Qlm_car = 0.0_dp [all …]
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H A D | qs_rho0_methods.F | 230 rho0_mp%mp_rho(iatom)%Qlm_tot = 0.0_dp 231 rho0_mp%mp_rho(iatom)%Qlm_tot(1) = rho0_mp%mp_rho(iatom)%Qlm_z 232 rho0_mp%mp_rho(iatom)%Q0 = 0.0_dp 233 rho0_mp%mp_rho(iatom)%Qlm_car = 0.0_dp 239 mpole_rho => rho0_mp%mp_rho(iatom) 308 mpole_rho => rho0_mp%mp_rho(iatom) 320 mpole_rho => rho0_mp%mp_rho(iatom) 422 CALL allocate_multipoles(rho0_mpole%mp_rho, natom, rho0_mpole%mp_gau, nkind) 476 CALL initialize_mpole_rho(rho0_mpole%mp_rho(iatom), nchan_s, nchan_c, zeff, my_tddft)
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H A D | qs_cdft_methods.F | 791 TYPE(mpole_rho_atom), DIMENSION(:), POINTER :: mp_rho local 801 logger, cdft_constraint_section, qs_kind_set, mp_rho, & 892 CALL get_rho0_mpole(rho0_mpole, mp_rho=mp_rho) 918 …pw_offset(igroup, i) = gapw_offset(igroup, i) + sign*group(igroup)%coeff(iatom)*mp_rho(jatom)%q0(i) 930 electronic_charge(iatom, i) = electronic_charge(iatom, i) + mp_rho(jatom)%q0(i)
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H A D | qs_scf_post_gpw.F | 2493 TYPE(mpole_rho_atom), DIMENSION(:), POINTER :: mp_rho local 2565 CALL get_rho0_mpole(rho0_mpole, mp_rho=mp_rho) 2571 charges(iat, 1:nspin) = charges(iat, 1:nspin) + mp_rho(iat)%q0(1:nspin)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_rho0_types.F | 108 ALLOCATE (mp_rho(natom)) 206 NULLIFY (rho0%mp_rho) 328 natom = SIZE(mp_rho) 337 DEALLOCATE (mp_rho) 392 IF (ASSOCIATED(rho0%mp_rho)) CALL deallocate_mpole_rho(rho0%mp_rho) 470 IF (PRESENT(mp_rho)) mp_rho => rho0_mpole%mp_rho 519 mp_rho%Qlm_h = 0.0_dp 520 mp_rho%Qlm_s = 0.0_dp 521 mp_rho%Qlm_tot = 0.0_dp 522 mp_rho%Qlm_car = 0.0_dp [all …]
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H A D | qs_rho0_methods.F | 225 rho0_mp%mp_rho(iatom)%Qlm_tot = 0.0_dp 226 rho0_mp%mp_rho(iatom)%Qlm_tot(1) = rho0_mp%mp_rho(iatom)%Qlm_z 227 rho0_mp%mp_rho(iatom)%Q0 = 0.0_dp 228 rho0_mp%mp_rho(iatom)%Qlm_car = 0.0_dp 234 mpole_rho => rho0_mp%mp_rho(iatom) 303 mpole_rho => rho0_mp%mp_rho(iatom) 315 mpole_rho => rho0_mp%mp_rho(iatom) 410 CALL allocate_multipoles(rho0_mpole%mp_rho, natom, rho0_mpole%mp_gau, nkind) 467 CALL initialize_mpole_rho(rho0_mpole%mp_rho(iatom), nchan_s, nchan_c, zeff)
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H A D | qs_cdft_methods.F | 792 TYPE(mpole_rho_atom), DIMENSION(:), POINTER :: mp_rho local 802 logger, cdft_constraint_section, qs_kind_set, mp_rho, & 893 CALL get_rho0_mpole(rho0_mpole, mp_rho=mp_rho) 919 …pw_offset(igroup, i) = gapw_offset(igroup, i) + sign*group(igroup)%coeff(iatom)*mp_rho(jatom)%q0(i) 931 electronic_charge(iatom, i) = electronic_charge(iatom, i) + mp_rho(jatom)%q0(i)
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H A D | qs_scf_post_gpw.F | 2549 TYPE(mpole_rho_atom), DIMENSION(:), POINTER :: mp_rho local 2621 CALL get_rho0_mpole(rho0_mpole, mp_rho=mp_rho) 2627 charges(iat, 1:nspin) = charges(iat, 1:nspin) + mp_rho(iat)%q0(1:nspin)
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