ec_orth_solver Module Reference

AO-based conjugate-gradient response solver routines. More...

Functions/Subroutines
subroutine, public	ec_response_ao (qs_env, p_env, matrix_hz, matrix_pz, matrix_wz, iounit, should_stop)
	AO-based conjugate gradient linear response solver. In goes the right hand side B of the equation AZ=B, and the linear transformation of the Hessian matrix A on trial matrices is iteratively solved. Result are the response density matrix_pz, and the energy-weighted response density matrix_wz.

Detailed Description

AO-based conjugate-gradient response solver routines.

Date

09.2019

Author

Fabian Belleflamme

Function/Subroutine Documentation

ec_response_ao()

subroutine, public ec_orth_solver::ec_response_ao	(	type(qs_environment_type), pointer	qs_env,
		type(qs_p_env_type), pointer	p_env,
		type(dbcsr_p_type), dimension(:), intent(in), pointer	matrix_hz,
		type(dbcsr_p_type), dimension(:), intent(inout), pointer	matrix_pz,
		type(dbcsr_p_type), dimension(:), intent(inout), pointer	matrix_wz,
		integer, intent(in)	iounit,
		logical, intent(out)	should_stop
	)

AO-based conjugate gradient linear response solver. In goes the right hand side B of the equation AZ=B, and the linear transformation of the Hessian matrix A on trial matrices is iteratively solved. Result are the response density matrix_pz, and the energy-weighted response density matrix_wz.

Parameters

qs_env	...
p_env	...
matrix_hz	Right hand-side of linear response equation
matrix_pz	Response density
matrix_wz	Energy-weighted response density matrix
iounit	...
should_stop	...

Date

01.2020

Author

Fabian Belleflamme

Definition at line 358 of file ec_orth_solver.F.

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