Documentation for module qs_ks_utils

routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts

source: qs_ks_utils.F
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public Subroutines/Functions:

Calculate the ZMP potential and energy as in Zhao, Morrison Parr PRA 50i, 2138 (1994)
do sic calculations on the spin density
compute matrix_vxc, defined via the potential created by qs_vxc_create ignores things like tau functional, gapw, sic, ... so only OK for GGA & GPW right now
do ROKS calculations yielding low spin states
SUBROUTINE
print_densities (qs_env, rho)
...
Print detailed energies
do sic calculations on explicit orbitals
Sum up all potentials defined on the grid and integrate

SUBROUTINEcalculate_zmp_potential(qs_env, v_rspace_new, rho, exc)

Calculate the ZMP potential and energy as in Zhao, Morrison Parr PRA 50i, 2138 (1994)

Arguments:
POINTER
:: qs_env ...
TYPE(pw_p_type),
POINTER
:: v_rspace_new(:) ...
POINTER
:: rho ...
REAL(dp)
:: exc ...

SUBROUTINEcalc_v_sic_rspace(v_sic_rspace, energy, qs_env, dft_control, rho, poisson_env, just_energy, calculate_forces, auxbas_pw_pool)

do sic calculations on the spin density

Arguments:
TYPE(pw_p_type),
INTENT(inout)
:: v_sic_rspace ...
POINTER
:: energy ...
POINTER
:: qs_env ...
POINTER
:: dft_control ...
POINTER
:: rho ...
POINTER
:: poisson_env ...
LOGICAL,
INTENT(in)
:: just_energy ...
LOGICAL,
INTENT(in)
:: calculate_forces ...
POINTER
:: auxbas_pw_pool ...

SUBROUTINEcompute_matrix_vxc(qs_env, v_rspace, matrix_vxc)

compute matrix_vxc, defined via the potential created by qs_vxc_create ignores things like tau functional, gapw, sic, ... so only OK for GGA & GPW right now

Arguments:
POINTER
:: qs_env ...
TYPE(pw_p_type),
POINTER
:: v_rspace(:) ...
POINTER
:: matrix_vxc(:) ...

SUBROUTINElow_spin_roks(energy, qs_env, dft_control, just_energy, calculate_forces, auxbas_pw_pool)

do ROKS calculations yielding low spin states

Arguments:
POINTER
:: energy ...
POINTER
:: qs_env ...
POINTER
:: dft_control ...
LOGICAL,
INTENT(in)
:: just_energy ...
LOGICAL,
INTENT(in)
:: calculate_forces ...
POINTER
:: auxbas_pw_pool ...

SUBROUTINEsic_explicit_orbitals(energy, qs_env, dft_control, poisson_env, just_energy, calculate_forces, auxbas_pw_pool)

do sic calculations on explicit orbitals

Arguments:
POINTER
:: energy ...
POINTER
:: qs_env ...
POINTER
:: dft_control ...
POINTER
:: poisson_env ...
LOGICAL,
INTENT(in)
:: just_energy ...
LOGICAL,
INTENT(in)
:: calculate_forces ...
POINTER
:: auxbas_pw_pool ...

SUBROUTINEsum_up_and_integrate(qs_env, ks_matrix, rho, my_rho, vppl_rspace, v_rspace_new, v_rspace_new_aux_fit, v_tau_rspace, v_tau_rspace_aux_fit, v_efield_rspace, v_sic_rspace, v_spin_ddapc_rest_r, v_sccs_rspace, becke, cdft_control, calculate_forces)

Sum up all potentials defined on the grid and integrate

Arguments:
POINTER
:: qs_env ...
POINTER
:: ks_matrix(:,:) ...
POINTER
:: rho ...
POINTER
:: my_rho(:,:) ...
TYPE(pw_p_type),
POINTER
:: vppl_rspace ...
TYPE(pw_p_type),
POINTER
:: v_rspace_new(:) ...
TYPE(pw_p_type),
POINTER
:: v_rspace_new_aux_fit(:) ...
TYPE(pw_p_type),
POINTER
:: v_tau_rspace(:) ...
TYPE(pw_p_type),
POINTER
:: v_tau_rspace_aux_fit(:) ...
TYPE(pw_p_type)
:: v_efield_rspace ...
TYPE(pw_p_type)
:: v_sic_rspace ...
TYPE(pw_p_type)
:: v_spin_ddapc_rest_r ...
TYPE(pw_p_type)
:: v_sccs_rspace ...
POINTER
:: becke ...
POINTER
:: cdft_control ...
LOGICAL,
INTENT(in)
:: calculate_forces ...