response_solver Module Reference

Calculate the CPKS equation and the resulting forces. More...

Functions/Subroutines
subroutine, public	response_calculation (qs_env, ec_env)
	Initializes solver of linear response equation for energy correction.
subroutine, public	response_equation_new (qs_env, p_env, cpmos, iounit)
	Initializes vectors for MO-coefficient based linear response solver and calculates response density, and energy-weighted response density matrix.
subroutine, public	response_equation (qs_env, p_env, cpmos, iounit, lr_section)
	Initializes vectors for MO-coefficient based linear response solver and calculates response density, and energy-weighted response density matrix J. Chem. Theory Comput. 2022, 18, 4186−4202 (https://doi.org/10.1021/acs.jctc.2c00144)
subroutine, public	response_force (qs_env, vh_rspace, vxc_rspace, vtau_rspace, vadmm_rspace, matrix_hz, matrix_pz, matrix_pz_admm, matrix_wz, zehartree, zexc, zexc_aux_fit, rhopz_r, p_env, ex_env, debug)
	...
subroutine, public	response_force_xtb (qs_env, p_env, matrix_hz, ex_env, debug)
	...

Detailed Description

Calculate the CPKS equation and the resulting forces.

History

03.2014 created 09.2019 Moved from KG to Kohn-Sham 11.2019 Moved from energy_correction 08.2020 AO linear response solver [fbelle]

Author

JGH

Function/Subroutine Documentation

response_calculation()

subroutine, public response_solver::response_calculation	(	type(qs_environment_type), pointer	qs_env,
		type(energy_correction_type), pointer	ec_env
	)

Initializes solver of linear response equation for energy correction.

Call AO or MO based linear response solver for energy correction

Parameters

qs_env	The quickstep environment
ec_env	The energy correction environment

Date

01.2020

Author

Fabian Belleflamme

Definition at line 178 of file response_solver.F.

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response_equation_new()

subroutine, public response_solver::response_equation_new	(	type(qs_environment_type), pointer	qs_env,
		type(qs_p_env_type)	p_env,
		type(cp_fm_type), dimension(:), intent(inout)	cpmos,
		integer, intent(in)	iounit
	)

Initializes vectors for MO-coefficient based linear response solver and calculates response density, and energy-weighted response density matrix.

Parameters

qs_env	...
p_env	...
cpmos	...
iounit	...

Definition at line 559 of file response_solver.F.

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response_equation()

subroutine, public response_solver::response_equation	(	type(qs_environment_type), pointer	qs_env,
		type(qs_p_env_type)	p_env,
		type(cp_fm_type), dimension(:), pointer	cpmos,
		integer, intent(in)	iounit,
		type(section_vals_type), optional, pointer	lr_section
	)

Initializes vectors for MO-coefficient based linear response solver and calculates response density, and energy-weighted response density matrix J. Chem. Theory Comput. 2022, 18, 4186−4202 (https://doi.org/10.1021/acs.jctc.2c00144)

Parameters

qs_env	...
p_env	Holds the two results of this routine, p_envp1 = CZ^T + ZC^T, p_envw1 = 0.5\sum_i(C_i*\epsilon_i*Z_i^T + Z_i*\epsilon_i*C_i^T)
cpmos	RHS of equation as Ax + b = 0 (sign of b)
iounit	...
lr_section	...

Definition at line 661 of file response_solver.F.

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response_force()

subroutine, public response_solver::response_force	(	type(qs_environment_type), pointer	qs_env,
		type(pw_r3d_rs_type), intent(in)	vh_rspace,
		type(pw_r3d_rs_type), dimension(:), pointer	vxc_rspace,
		type(pw_r3d_rs_type), dimension(:), pointer	vtau_rspace,
		type(pw_r3d_rs_type), dimension(:), pointer	vadmm_rspace,
		type(dbcsr_p_type), dimension(:), pointer	matrix_hz,
		type(dbcsr_p_type), dimension(:), pointer	matrix_pz,
		type(dbcsr_p_type), dimension(:), pointer	matrix_pz_admm,
		type(dbcsr_p_type), dimension(:), pointer	matrix_wz,
		real(kind=dp), optional	zehartree,
		real(kind=dp), optional	zexc,
		real(kind=dp), optional	zexc_aux_fit,
		type(pw_r3d_rs_type), dimension(:), intent(inout), optional	rhopz_r,
		type(qs_p_env_type), optional	p_env,
		type(excited_energy_type), optional, pointer	ex_env,
		logical, intent(in), optional	debug
	)

...

Parameters

qs_env	...
vh_rspace	...
vxc_rspace	...
vtau_rspace	...
vadmm_rspace	...
matrix_hz	Right-hand-side of linear response equation
matrix_pz	Linear response density matrix
matrix_pz_admm	Linear response density matrix in ADMM basis
matrix_wz	Energy-weighted linear response density
zehartree	Hartree volume response contribution to stress tensor
zexc	XC volume response contribution to stress tensor
zexc_aux_fit	ADMM XC volume response contribution to stress tensor
rhopz_r	Response density on real space grid
p_env	...
ex_env	...
debug	...

Definition at line 821 of file response_solver.F.

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response_force_xtb()

subroutine, public response_solver::response_force_xtb	(	type(qs_environment_type), pointer	qs_env,
		type(qs_p_env_type)	p_env,
		type(dbcsr_p_type), dimension(:), pointer	matrix_hz,
		type(excited_energy_type), optional, pointer	ex_env,
		logical, intent(in), optional	debug
	)

...

Parameters

qs_env	...
p_env	...
matrix_hz	...
ex_env	...
debug	...

Definition at line 2461 of file response_solver.F.

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