mp2_cphf Module Reference

Routines to calculate CPHF like update and solve Z-vector equation for MP2 gradients (only GPW) More...

Functions/Subroutines
subroutine, public	solve_z_vector_eq (qs_env, mp2_env, para_env, dft_control, mo_coeff, nmo, homo, eigenval, unit_nr)
	Solve Z-vector equations necessary for the calculation of the MP2 gradients, in order to be consistent here the parameters for the calculation of the CPHF like updats have to be exactly equal to the SCF case.
subroutine, public	update_mp2_forces (qs_env)
	...

Detailed Description

Routines to calculate CPHF like update and solve Z-vector equation for MP2 gradients (only GPW)

History

11.2013 created [Mauro Del Ben]

Function/Subroutine Documentation

solve_z_vector_eq()

subroutine, public mp2_cphf::solve_z_vector_eq	(	type(qs_environment_type), intent(in), pointer	qs_env,
		type(mp2_type), intent(inout)	mp2_env,
		type(mp_para_env_type), intent(in), pointer	para_env,
		type(dft_control_type), intent(in), pointer	dft_control,
		type(cp_fm_type), dimension(:), intent(in)	mo_coeff,
		integer, intent(in)	nmo,
		integer, dimension(:), intent(in)	homo,
		real(kind=dp), dimension(:, :), intent(in)	eigenval,
		integer, intent(in)	unit_nr
	)

Solve Z-vector equations necessary for the calculation of the MP2 gradients, in order to be consistent here the parameters for the calculation of the CPHF like updats have to be exactly equal to the SCF case.

Parameters

qs_env	...
mp2_env	...
para_env	...
dft_control	...
mo_coeff	...
nmo	...
homo	...
Eigenval	...
unit_nr	...

Author

Mauro Del Ben, Vladimir Rybkin

Definition at line 159 of file mp2_cphf.F.

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update_mp2_forces()

subroutine, public mp2_cphf::update_mp2_forces

(

type(qs_environment_type), intent(in), pointer

qs_env

)

...

Parameters

qs_env

...

Definition at line 1300 of file mp2_cphf.F.

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