Documentation for module lri_environment_methods

Calculates integral matrices for LRIGPW method lri : local resolution of the identity

source: lri_environment_methods.F
Loading...

public Subroutines/Functions:

creates and initializes an lri_env
performs the fitting of the density; solves the linear system of equations; yield the expansion coefficients avec
performs the fitting of the density and distributes the fitted density on the grid
calculates integrals needed for the LRI density fitting, integrals are calculated once, before the SCF starts
calculates overlap integrals (aabb) of the orbital basis set, reguired for LRI basis set optimization

SUBROUTINEbuild_lri_matrices(lri_env, qs_env, calculate_forces)

creates and initializes an lri_env

Arguments:
POINTER
:: lri_env the lri_environment you want to create
POINTER
:: qs_env ...
LOGICAL,
INTENT(in)
:: calculate_forces ...

SUBROUTINEcalculate_avec(lri_env, lri_density, qs_env, pmatrix)

performs the fitting of the density; solves the linear system of equations; yield the expansion coefficients avec

Arguments:
POINTER
:: lri_env the lri environment lri_density the environment for the fitting pmatrix density matrix
POINTER
:: lri_density ...
POINTER
:: qs_env ...
POINTER
:: pmatrix(:) ...

SUBROUTINEcalculate_lri_densities(lri_env, lri_density, qs_env, pmatrix, lri_rho_struct, atomic_kind_set, para_env)

performs the fitting of the density and distributes the fitted density on the grid

Arguments:
POINTER
:: lri_env the lri environment lri_density the environment for the fitting pmatrix density matrix lri_rho_struct where the fitted density is stored
POINTER
:: lri_density ...
POINTER
:: qs_env ...
POINTER
:: pmatrix(:) ...
POINTER
:: lri_rho_struct ...
POINTER
:: atomic_kind_set(:) ...
POINTER
:: para_env ...

SUBROUTINEcalculate_lri_integrals(lri_env, qs_env, calculate_forces)

calculates integrals needed for the LRI density fitting, integrals are calculated once, before the SCF starts

Arguments:
POINTER
:: lri_env ...
POINTER
:: qs_env ...
LOGICAL,
INTENT(in)
:: calculate_forces ...

SUBROUTINEcalculate_lri_overlap_aabb(lri_env, qs_env)

calculates overlap integrals (aabb) of the orbital basis set, reguired for LRI basis set optimization

Arguments:
POINTER
:: lri_env ...
POINTER
:: qs_env ...