Documentation for module ri_environment_methods

Calculates integral matrices for RIGPW method

source: ri_environment_methods.F
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public Subroutines/Functions:

creates and initializes an lri_env
performs the fitting of the density and distributes the fitted density on the grid
solver for RI systems (R*x=n)

SUBROUTINEbuild_ri_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_ri_densities(lri_env, 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
:: qs_env ...
POINTER
:: pmatrix(:) ...
POINTER
:: lri_rho_struct ...
POINTER
:: atomic_kind_set(:) ...
POINTER
:: para_env ...

SUBROUTINEri_metric_solver(mat, vecr, vecx, matp, solver, ptr)

solver for RI systems (R*x=n)

Arguments:
:: mat ...
REAL(dp),
INTENT(in)
:: vecr(:) ...
REAL(dp),
INTENT(out)
:: vecx(:) ...
:: matp ...
CHARACTER(*),
INTENT(in)
:: solver ...
INTEGER,
INTENT(in)
:: ptr(:,:) ...