rpa_axk Module Reference

Auxiliary routines needed for RPA-AXK given blacs_env to another. More...

Functions/Subroutines
subroutine, public	compute_axk_ener (qs_env, fm_mat_Q, fm_mat_Q_gemm, dimen_RI, dimen_ia, para_env_sub, para_env_RPA, eig, fm_mat_S, homo, virtual, omega, mp2_env, mat_munu, unit_nr, e_axk_corr)
	Main driver for RPA-AXK energies. More...

Detailed Description

Auxiliary routines needed for RPA-AXK given blacs_env to another.

History

09.2016 created [Vladimir Rybkin] 03.2019 Renamed [Frederick Stein] 03.2019 Moved Functions from rpa_ri_gpw.F [Frederick Stein]

Author

Vladimir Rybkin

Function/Subroutine Documentation

compute_axk_ener()

subroutine, public rpa_axk::compute_axk_ener	(	type(qs_environment_type), pointer	qs_env,
		type(cp_fm_type), intent(in)	fm_mat_Q,
		type(cp_fm_type), intent(in)	fm_mat_Q_gemm,
		integer, intent(in)	dimen_RI,
		integer, intent(in)	dimen_ia,
		type(mp_para_env_type), pointer	para_env_sub,
		type(mp_para_env_type), pointer	para_env_RPA,
		real(kind=dp), dimension(:), intent(in)	eig,
		type(cp_fm_type), intent(in)	fm_mat_S,
		integer, intent(in)	homo,
		integer, intent(in)	virtual,
		real(kind=dp), intent(in)	omega,
		type(mp2_type)	mp2_env,
		type(dbcsr_p_type), intent(in)	mat_munu,
		integer, intent(in)	unit_nr,
		real(kind=dp), intent(inout)	e_axk_corr
	)

Main driver for RPA-AXK energies.

Parameters

qs_env	...
fm_mat_Q	...
fm_mat_Q_gemm	...
dimen_RI	...
dimen_ia	...
para_env_sub	...
para_env_RPA	...
eig	...
fm_mat_S	...
homo	...
virtual	...
omega	...
mp2_env	...
mat_munu	...
unit_nr	...
e_axk_corr	... AXK energy correctrion for a quadrature point

Author

Vladimir Rybkin, 07/2016

Definition at line 94 of file rpa_axk.F.

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