pao_linpot_rotinv Module Reference

Rotationally invariant parametrization of Fock matrix. More...

Functions/Subroutines
subroutine, public	linpot_rotinv_count_terms (qs_env, ikind, nterms)
	Count number of terms for given atomic kind.
subroutine, public	linpot_rotinv_calc_terms (qs_env, iatom, v_blocks)
	Calculate all potential terms of the rotinv parametrization.
subroutine, public	linpot_rotinv_calc_forces (qs_env, iatom, m_blocks, forces)
	Calculate force contribution from rotinv parametrization.

Detailed Description

Rotationally invariant parametrization of Fock matrix.

Author

Ole Schuett

Function/Subroutine Documentation

linpot_rotinv_count_terms()

subroutine, public pao_linpot_rotinv::linpot_rotinv_count_terms	(	type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	ikind,
		integer, intent(out)	nterms
	)

Count number of terms for given atomic kind.

Parameters

qs_env	...
ikind	...
nterms	...

Definition at line 47 of file pao_linpot_rotinv.F.

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linpot_rotinv_calc_terms()

subroutine, public pao_linpot_rotinv::linpot_rotinv_calc_terms	(	type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	iatom,
		real(dp), dimension(:, :, :), intent(out), target	v_blocks
	)

Calculate all potential terms of the rotinv parametrization.

Parameters

qs_env	...
iatom	...
V_blocks	...

Definition at line 120 of file pao_linpot_rotinv.F.

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linpot_rotinv_calc_forces()

subroutine, public pao_linpot_rotinv::linpot_rotinv_calc_forces	(	type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	iatom,
		real(dp), dimension(:, :, :), intent(in)	m_blocks,
		real(dp), dimension(:, :), intent(inout)	forces
	)

Calculate force contribution from rotinv parametrization.

Parameters

qs_env	...
iatom	...
M_blocks	...
forces	...

Definition at line 332 of file pao_linpot_rotinv.F.

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