ri_environment_methods Module Reference

Calculates integral matrices for RIGPW method. More...

Functions/Subroutines
subroutine, public	build_ri_matrices (lri_env, qs_env, calculate_forces)
	creates and initializes an lri_env More...
subroutine, public	ri_metric_solver (mat, vecr, vecx, matp, solver, ptr)
	solver for RI systems (R*x=n) More...
subroutine, public	calculate_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 More...

Detailed Description

Calculates integral matrices for RIGPW method.

History

created JGH [08.2012] Dorothea Golze [02.2014] (1) extended, re-structured, cleaned (2) heavily debugged updated for RI JGH [08.2017]

Authors

JGH Dorothea Golze

Function/Subroutine Documentation

build_ri_matrices()

subroutine, public ri_environment_methods::build_ri_matrices	(	type(lri_environment_type), pointer	lri_env,
		type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	calculate_forces
	)

creates and initializes an lri_env

Parameters

lri_env	the lri_environment you want to create
qs_env	...
calculate_forces	...

Definition at line 87 of file ri_environment_methods.F.

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ri_metric_solver()

subroutine, public ri_environment_methods::ri_metric_solver	(	type(dbcsr_type)	mat,
		real(kind=dp), dimension(:), intent(in)	vecr,
		real(kind=dp), dimension(:), intent(out)	vecx,
		type(dbcsr_type)	matp,
		character(len=*), intent(in)	solver,
		integer, dimension(:, :), intent(in)	ptr
	)

solver for RI systems (R*x=n)

Parameters

mat	...
vecr	...
vecx	...
matp	...
solver	...
ptr	...

Definition at line 288 of file ri_environment_methods.F.

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calculate_ri_densities()

subroutine, public ri_environment_methods::calculate_ri_densities	(	type(lri_environment_type), pointer	lri_env,
		type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), pointer	pmatrix,
		type(qs_rho_type), intent(in)	lri_rho_struct,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(mp_para_env_type), pointer	para_env
	)

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

Parameters

lri_env	the lri environment lri_density the environment for the fitting pmatrix density matrix lri_rho_struct where the fitted density is stored
qs_env	...
pmatrix	...
lri_rho_struct	...
atomic_kind_set	...
para_env	...

Definition at line 356 of file ri_environment_methods.F.

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