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Searched refs:mp_rho (Results 1 – 8 of 8) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_rho0_types.F108 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 …]
H A Dqs_rho0_methods.F230 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)
H A Dqs_cdft_methods.F791 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)
H A Dqs_scf_post_gpw.F2493 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)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_rho0_types.F108 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 …]
H A Dqs_rho0_methods.F225 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)
H A Dqs_cdft_methods.F792 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)
H A Dqs_scf_post_gpw.F2549 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)