hfx_admm_utils Module Reference

Utilities for hfx and admm methods. More...

Functions/Subroutines
subroutine, public	hfx_admm_init (qs_env, calculate_forces)
	... More...
subroutine, public	aux_admm_init (qs_env, mos, admm_env, admm_control, basis_type)
	Minimal setup routine for admm_env No forces No k-points No DFT correction terms. More...
subroutine, public	hfx_ks_matrix_kp (qs_env, matrix_ks, energy, calculate_forces)
	Add the HFX K-point contribution to the real-space Hamiltonians. More...
subroutine, public	hfx_ks_matrix (qs_env, matrix_ks, rho, energy, calculate_forces, just_energy, v_rspace_new, v_tau_rspace)
	Add the hfx contributions to the Hamiltonian. More...
subroutine, public	create_admm_xc_section (x_data, xc_section, admm_env)
	This routine modifies the xc section depending on the potential type used for the HF exchange and the resulting correction term. Currently three types of corrections are implemented: More...
subroutine, public	tddft_hfx_matrix (matrix_ks, rho_ao, qs_env, update_energy, recalc_integrals, external_hfx_sections, external_x_data)
	Add the hfx contributions to the Hamiltonian. More...

Detailed Description

Utilities for hfx and admm methods.

History

refactoring 03-2011 [MI] Made GAPW compatible 12.2019 (A. Bussy)

Author

MI

Function/Subroutine Documentation

hfx_admm_init()

subroutine, public hfx_admm_utils::hfx_admm_init	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in), optional	calculate_forces
	)

...

Parameters

qs_env	...
calculate_forces	...

Definition at line 163 of file hfx_admm_utils.F.

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aux_admm_init()

subroutine, public hfx_admm_utils::aux_admm_init	(	type(qs_environment_type), pointer	qs_env,
		type(mo_set_type), dimension(:), pointer	mos,
		type(admm_type), pointer	admm_env,
		type(admm_control_type), pointer	admm_control,
		character(len=*)	basis_type
	)

Minimal setup routine for admm_env No forces No k-points No DFT correction terms.

Parameters

qs_env	...
mos	...
admm_env	...
admm_control	...
basis_type	...

Definition at line 396 of file hfx_admm_utils.F.

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hfx_ks_matrix_kp()

subroutine, public hfx_admm_utils::hfx_ks_matrix_kp	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_ks,
		type(qs_energy_type), pointer	energy,
		logical, intent(in)	calculate_forces
	)

Add the HFX K-point contribution to the real-space Hamiltonians.

Parameters

qs_env	...
matrix_ks	...
energy	...
calculate_forces	...

Definition at line 958 of file hfx_admm_utils.F.

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hfx_ks_matrix()

subroutine, public hfx_admm_utils::hfx_ks_matrix	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_ks,
		type(qs_rho_type), pointer	rho,
		type(qs_energy_type), pointer	energy,
		logical, intent(in)	calculate_forces,
		logical, intent(in)	just_energy,
		type(pw_r3d_rs_type), dimension(:), pointer	v_rspace_new,
		type(pw_r3d_rs_type), dimension(:), pointer	v_tau_rspace
	)

Add the hfx contributions to the Hamiltonian.

Parameters

qs_env	...
matrix_ks	...
rho	...
energy	...
calculate_forces	...
just_energy	...
v_rspace_new	...
v_tau_rspace	...

History

refactoring 03-2011 [MI]

Definition at line 1134 of file hfx_admm_utils.F.

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create_admm_xc_section()

subroutine, public hfx_admm_utils::create_admm_xc_section	(	type(hfx_type), dimension(:, :), pointer	x_data,
		type(section_vals_type), pointer	xc_section,
		type(admm_type), pointer	admm_env
	)

This routine modifies the xc section depending on the potential type used for the HF exchange and the resulting correction term. Currently three types of corrections are implemented:

coulomb: Ex,hf = Ex,hf' + (PBEx-PBEx') shortrange: Ex,hf = Ex,hf' + (XWPBEX-XWPBEX') truncated: Ex,hf = Ex,hf' + ( (XWPBEX0-PBE_HOLE_TC_LR) -(XWPBEX0-PBE_HOLE_TC_LR)' )

with ' denoting the auxiliary basis set and

PBEx: PBE exchange functional XWPBEX: PBE exchange hole for short-range potential (erfc(omega*r)/r) XWPBEX0: PBE exchange hole for standard coulomb potential PBE_HOLE_TC_LR: PBE exchange hole for longrange truncated coulomb potential

Above explanation is correct for the deafult case. If a specific functional is requested for the correction term (cfun), we get Ex,hf = Ex,hf' + (cfun-cfun') for all cases of operators.

Parameters

x_data	...
xc_section	the original xc_section
admm_env	the ADMM environment

History

12.2009 created [Manuel Guidon] 05.2021 simplify for case of no correction [JGH]

Author

Manuel Guidon

Definition at line 1459 of file hfx_admm_utils.F.

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tddft_hfx_matrix()

subroutine, public hfx_admm_utils::tddft_hfx_matrix	(	type(dbcsr_p_type), dimension(:), intent(inout), target	matrix_ks,
		type(dbcsr_p_type), dimension(:), intent(inout), target	rho_ao,
		type(qs_environment_type), pointer	qs_env,
		logical, intent(in), optional	update_energy,
		logical, intent(in), optional	recalc_integrals,
		type(section_vals_type), optional, pointer	external_hfx_sections,
		type(hfx_type), dimension(:, :), optional, target	external_x_data
	)

Add the hfx contributions to the Hamiltonian.

Parameters

matrix_ks	Kohn-Sham matrix (updated on exit)
rho_ao	electron density expressed in terms of atomic orbitals
qs_env	Quickstep environment
update_energy	whether to update energy (default: yes)
recalc_integrals	whether to recalculate integrals (default: value of HFTREAT_LSD_IN_CORE)
external_hfx_sections	...
external_x_data	...

Note

Simplified version of subroutine hfx_ks_matrix()

Definition at line 2475 of file hfx_admm_utils.F.

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