hfx_ri Module Reference

RI-methods for HFX. More...

Functions/Subroutines
subroutine, public	check_inverse (matrix_1, matrix_2, name, unit_nr)
	... More...
subroutine, public	hfx_ri_pre_scf_calc_tensors (qs_env, ri_data, t_2c_int_RI, t_2c_int_pot, t_3c_int, do_kpoints)
	Calculate 2-center and 3-center integrals. More...
subroutine, public	hfx_ri_update_ks (qs_env, ri_data, ks_matrix, ehfx, mos, rho_ao, geometry_did_change, nspins, hf_fraction)
	... More...
subroutine, public	hfx_ri_update_forces (qs_env, ri_data, nspins, hf_fraction, rho_ao, rho_ao_resp, mos, use_virial, resp_only, rescale_factor)
	the general routine that calls the relevant force code More...
subroutine, public	get_force_from_3c_trace (force, t_3c_contr, t_3c_der, atom_of_kind, kind_of, idx_to_at, pref, do_mp2, deriv_dim)
	This routines calculates the force contribution from a trace over 3D tensors, i.e. force = sum_ijk A_ijk B_ijk. An iteration over the blocks is made, which index determin the atom on which the force acts. More...
subroutine, public	get_2c_der_force (force, t_2c_contr, t_2c_der, atom_of_kind, kind_of, idx_to_at, pref, do_mp2, do_ovlp)
	Update the forces due to the derivative of the a 2-center product d/dR (Q|R) More...
subroutine, public	print_ri_hfx (ri_data, qs_env)
	Print RI-HFX quantities, as required by the PRINT subsection. More...
subroutine, public	get_idx_to_atom (idx_to_at, bsizes_split, bsizes_orig)
	a small utility function that returns the atom corresponding to a block of a split tensor More...

Detailed Description

RI-methods for HFX.

Function/Subroutine Documentation

check_inverse()

subroutine, public hfx_ri::check_inverse	(	type(dbcsr_type), intent(inout)	matrix_1,
		type(dbcsr_type), intent(inout)	matrix_2,
		character(len=*), intent(in), optional	name,
		integer, intent(in)	unit_nr
	)

...

Parameters

matrix_1	...
matrix_2	...
name	...
unit_nr	...

Definition at line 346 of file hfx_ri.F.

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hfx_ri_pre_scf_calc_tensors()

subroutine, public hfx_ri::hfx_ri_pre_scf_calc_tensors	(	type(qs_environment_type), pointer	qs_env,
		type(hfx_ri_type), intent(inout)	ri_data,
		type(dbcsr_type), dimension(:), intent(out)	t_2c_int_RI,
		type(dbcsr_type), dimension(:), intent(out)	t_2c_int_pot,
		type(dbt_type), dimension(:, :)	t_3c_int,
		logical, intent(in), optional	do_kpoints
	)

Calculate 2-center and 3-center integrals.

2c: K_1(P, R) = (P|v1|R) and K_2(P, R) = (P|v2|R) 3c: int_3c(mu, lambda, P) = (mu lambda |v2| P) v_1 is HF operator, v_2 is RI metric

Parameters

qs_env	...
ri_data	...
t_2c_int_RI	K_2(P, R) note: even with k-point, only need on central cell
t_2c_int_pot	K_1(P, R)
t_3c_int	int_3c(mu, lambda, P)
do_kpoints	... \notes the integral tensor arrays are already allocated on entry

Definition at line 440 of file hfx_ri.F.

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hfx_ri_update_ks()

subroutine, public hfx_ri::hfx_ri_update_ks	(	type(qs_environment_type), pointer	qs_env,
		type(hfx_ri_type), intent(inout)	ri_data,
		type(dbcsr_p_type), dimension(:, :), pointer	ks_matrix,
		real(kind=dp), intent(out)	ehfx,
		type(mo_set_type), dimension(:), intent(in), optional	mos,
		type(dbcsr_p_type), dimension(:, :), pointer	rho_ao,
		logical, intent(in)	geometry_did_change,
		integer, intent(in)	nspins,
		real(kind=dp), intent(in)	hf_fraction
	)

...

Parameters

qs_env	...
ri_data	...
ks_matrix	...
ehfx	...
mos	...
rho_ao	...
geometry_did_change	...
nspins	...
hf_fraction	...

Definition at line 1031 of file hfx_ri.F.

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hfx_ri_update_forces()

subroutine, public hfx_ri::hfx_ri_update_forces	(	type(qs_environment_type), pointer	qs_env,
		type(hfx_ri_type), intent(inout)	ri_data,
		integer, intent(in)	nspins,
		real(kind=dp), intent(in)	hf_fraction,
		type(dbcsr_p_type), dimension(:, :), optional	rho_ao,
		type(dbcsr_p_type), dimension(:), optional	rho_ao_resp,
		type(mo_set_type), dimension(:), intent(in), optional	mos,
		logical, intent(in), optional	use_virial,
		logical, intent(in), optional	resp_only,
		real(dp), intent(in), optional	rescale_factor
	)

the general routine that calls the relevant force code

Parameters

qs_env	...
ri_data	...
nspins	...
hf_fraction	...
rho_ao	...
rho_ao_resp	...
mos	...
use_virial	...
resp_only	...
rescale_factor	...

Definition at line 3034 of file hfx_ri.F.

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get_force_from_3c_trace()

subroutine, public hfx_ri::get_force_from_3c_trace	(	type(qs_force_type), dimension(:), pointer	force,
		type(dbt_type), intent(inout)	t_3c_contr,
		type(dbt_type), dimension(3), intent(inout)	t_3c_der,
		integer, dimension(:), intent(in)	atom_of_kind,
		integer, dimension(:), intent(in)	kind_of,
		integer, dimension(:), intent(in)	idx_to_at,
		real(dp), intent(in)	pref,
		logical, intent(in), optional	do_mp2,
		integer, intent(in), optional	deriv_dim
	)

This routines calculates the force contribution from a trace over 3D tensors, i.e. force = sum_ijk A_ijk B_ijk. An iteration over the blocks is made, which index determin the atom on which the force acts.

Parameters

force	...
t_3c_contr	...
t_3c_der	...
atom_of_kind	...
kind_of	...
idx_to_at	...
pref	...
do_mp2	...
deriv_dim	the dimension of the tensor corresponding to the derivative (by default 1)

Definition at line 3358 of file hfx_ri.F.

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get_2c_der_force()

subroutine, public hfx_ri::get_2c_der_force	(	type(qs_force_type), dimension(:), pointer	force,
		type(dbt_type), intent(inout)	t_2c_contr,
		type(dbt_type), dimension(3), intent(inout)	t_2c_der,
		integer, dimension(:), intent(in)	atom_of_kind,
		integer, dimension(:), intent(in)	kind_of,
		integer, dimension(:), intent(in)	idx_to_at,
		real(dp), intent(in)	pref,
		logical, intent(in), optional	do_mp2,
		logical, intent(in), optional	do_ovlp
	)

Update the forces due to the derivative of the a 2-center product d/dR (Q|R)

Parameters

force	...
t_2c_contr	A precontracted tensor containing sum_abcdPS (ab|P)(P|Q)^-1 (R|S)^-1 (S|cd) P_ac P_bd
t_2c_der	the d/dR (Q|R) tensor, in all 3 cartesian directions
atom_of_kind	...
kind_of	...
idx_to_at	...
pref	...
do_mp2	...
do_ovlp	...

Note

IMPORTANT: t_tc_contr and t_2c_der need to have the same distribution

Definition at line 3444 of file hfx_ri.F.

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print_ri_hfx()

subroutine, public hfx_ri::print_ri_hfx	(	type(hfx_ri_type), intent(inout)	ri_data,
		type(qs_environment_type), pointer	qs_env
	)

Print RI-HFX quantities, as required by the PRINT subsection.

Parameters

ri_data	...
qs_env	...

Definition at line 3618 of file hfx_ri.F.

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get_idx_to_atom()

subroutine, public hfx_ri::get_idx_to_atom	(	integer, dimension(:), intent(inout)	idx_to_at,
		integer, dimension(:), intent(in)	bsizes_split,
		integer, dimension(:), intent(in)	bsizes_orig
	)

a small utility function that returns the atom corresponding to a block of a split tensor

Parameters

idx_to_at	...
bsizes_split	...
bsizes_orig	...

Returns

...

Definition at line 4105 of file hfx_ri.F.

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