Documentation for module lri_ks_methods

routines that build the Kohn-Sham matrix for the LRIGPW and xc parts

source: lri_ks_methods.F
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public Subroutines/Functions:

update of LRIGPW KS matrix
update of RIGPW KS matrix

SUBROUTINEcalculate_lri_ks_matrix(lri_env, lri_v_int, h_matrix, atomic_kind_set)

update of LRIGPW KS matrix

Arguments:
POINTER
:: lri_env ...
POINTER
:: lri_v_int(:) integrals of potential * ri basis set
TYPE(dbcsr_type),
POINTER
:: h_matrix KS matrix, on entry containing the core hamiltonian
POINTER
:: atomic_kind_set(:) ...

SUBROUTINEcalculate_ri_ks_matrix(lri_env, lri_v_int, h_matrix, s_matrix, atomic_kind_set, ispin)

update of RIGPW KS matrix

Arguments:
POINTER
:: lri_env ...
POINTER
:: lri_v_int(:) integrals of potential * ri basis set
TYPE(dbcsr_type),
POINTER
:: h_matrix KS matrix, on entry containing the core hamiltonian
TYPE(dbcsr_type),
POINTER
:: s_matrix overlap matrix
POINTER
:: atomic_kind_set(:) ...
INTEGER,
INTENT(in)
:: ispin ...