Functions/Subroutines
subroutine, public	tddfpt_apply_energy_diff (aop_evects, evects, s_evects, gs_mos, matrix_ks, tddfpt_control)
	Apply orbital energy difference term: Aop_evects(spin,state) += KS(spin) * evects(spin,state) - S * evects(spin,state) * diag(evals_occ(spin))

subroutine, public	tddfpt_apply_coulomb (a_ia_rspace, rho_ia_g, local_rho_set, hartree_local, qs_env, sub_env, gapw, work_v_gspace, work_v_rspace, tddfpt_mgrid)
	Update v_rspace by adding coulomb term.

subroutine, public	tddfpt_apply_xc (a_ia_rspace, kernel_env, rho_ia_struct, is_rks_triplets, pw_env, work_v_xc, work_v_xc_tau, spinflip)
	Driver routine for applying fxc (analyic vs. finite difference for testing.

subroutine, public	tddfpt_apply_xc_potential (a_ia_rspace, fxc_rspace, rho_ia_struct, is_rks_triplets)
	Routine for applying fxc potential.

subroutine, public	tddfpt_apply_hfx (aop_evects, evects, gs_mos, do_admm, qs_env, work_rho_ia_ao_symm, work_hmat_symm, work_rho_ia_ao_asymm, work_hmat_asymm, wfm_rho_orb)
	Update action of TDDFPT operator on trial vectors by adding exact-exchange term.

subroutine, public	tddfpt_apply_hfxsr_kernel (aop_evects, evects, gs_mos, qs_env, admm_env, hfx_section, x_data, symmetry, recalc_integrals, work_rho_ia_ao, work_hmat, wfm_rho_orb)
	Update action of TDDFPT operator on trial vectors by adding exact-exchange term.

subroutine, public	tddfpt_apply_hfxlr_kernel (qs_env, sub_env, rcut, hfx_scale, work, x, res)
	...Calculate the HFXLR kernel contribution by contracting the Lowdin MO coefficients – transition charges with the exchange-type integrals using the sTDA approximation

Function/Subroutine Documentation

◆ tddfpt_apply_energy_diff()

subroutine, public qs_tddfpt2_operators::tddfpt_apply_energy_diff	(	type(cp_fm_type), dimension(:, :), intent(inout)	aop_evects,
		type(cp_fm_type), dimension(:, :), intent(in)	evects,
		type(cp_fm_type), dimension(:, :), intent(in)	s_evects,
		type(tddfpt_ground_state_mos), dimension(:), intent(in)	gs_mos,
		type(dbcsr_p_type), dimension(:), intent(in)	matrix_ks,
		type(tddfpt2_control_type), intent(in), pointer	tddfpt_control
	)

Apply orbital energy difference term: Aop_evects(spin,state) += KS(spin) * evects(spin,state) - S * evects(spin,state) * diag(evals_occ(spin))

Parameters

Aop_evects	action of TDDFPT operator on trial vectors (modified on exit)
evects	trial vectors C_{1,i}
S_evects	S * C_{1,i}
gs_mos	molecular orbitals optimised for the ground state (only occupied orbital energies [component evals_occ] are needed)
matrix_ks	Kohn-Sham matrix
tddfpt_control	...

History

05.2016 initialise all matrix elements in one go [Sergey Chulkov]
03.2017 renamed from tddfpt_init_energy_diff(), altered prototype [Sergey Chulkov]

Note: Based on the subroutine p_op_l1() which was originally created by Thomas Chassaing on 08.2002.

Definition at line 108 of file qs_tddfpt2_operators.F.

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◆ tddfpt_apply_coulomb()

subroutine, public qs_tddfpt2_operators::tddfpt_apply_coulomb	(	type(pw_r3d_rs_type), dimension(:), intent(inout)	a_ia_rspace,
		type(pw_c1d_gs_type), intent(inout)	rho_ia_g,
		type(local_rho_type), pointer	local_rho_set,
		type(hartree_local_type), pointer	hartree_local,
		type(qs_environment_type), pointer	qs_env,
		type(tddfpt_subgroup_env_type), intent(in)	sub_env,
		logical, intent(in)	gapw,
		type(pw_c1d_gs_type), intent(inout)	work_v_gspace,
		type(pw_r3d_rs_type), intent(inout)	work_v_rspace,
		logical, intent(in)	tddfpt_mgrid
	)

Update v_rspace by adding coulomb term.

Parameters

A_ia_rspace	action of TDDFPT operator on the trial vector expressed in a plane wave representation (modified on exit)
rho_ia_g	response density in reciprocal space for the given trial vector
local_rho_set	...
hartree_local	...
qs_env	...
sub_env	the full sub_environment needed for calculation
gapw	Flag indicating GAPW cacluation
work_v_gspace	work reciprocal-space grid to store Coulomb potential (modified on exit)
work_v_rspace	work real-space grid to store Coulomb potential (modified on exit)
tddfpt_mgrid	...

History

05.2016 compute all coulomb terms in one go [Sergey Chulkov]
03.2017 proceed excited states sequentially; minimise the number of conversions between DBCSR and FM matrices [Sergey Chulkov]
06.2018 return the action expressed in the plane wave representation instead of the one in the atomic basis set representation

Note: Based on the subroutine kpp1_calc_k_p_p1() which was originally created by Mohamed Fawzi on 10.2002.

Definition at line 186 of file qs_tddfpt2_operators.F.

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◆ tddfpt_apply_xc()

subroutine, public qs_tddfpt2_operators::tddfpt_apply_xc	(	type(pw_r3d_rs_type), dimension(:), intent(inout)	a_ia_rspace,
		type(full_kernel_env_type), intent(in)	kernel_env,
		type(qs_rho_type), pointer	rho_ia_struct,
		logical, intent(in)	is_rks_triplets,
		type(pw_env_type), pointer	pw_env,
		type(pw_r3d_rs_type), dimension(:), pointer	work_v_xc,
		type(pw_r3d_rs_type), dimension(:), pointer	work_v_xc_tau,
		integer, intent(in), optional	spinflip
	)

Driver routine for applying fxc (analyic vs. finite difference for testing.

Parameters

A_ia_rspace	action of TDDFPT operator on trial vectors expressed in a plane wave representation (modified on exit)
kernel_env	kernel environment
rho_ia_struct	response density for the given trial vector
is_rks_triplets	indicates that the triplet excited states calculation using spin-unpolarised molecular orbitals has been requested
pw_env	plain wave environment
work_v_xc	work real-space grid to store the gradient of the exchange-correlation potential with respect to the response density (modified on exit)
work_v_xc_tau	...
spinflip	...

Definition at line 283 of file qs_tddfpt2_operators.F.

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◆ tddfpt_apply_xc_potential()

subroutine, public qs_tddfpt2_operators::tddfpt_apply_xc_potential	(	type(pw_r3d_rs_type), dimension(:), intent(inout)	a_ia_rspace,
		type(pw_r3d_rs_type), dimension(:), pointer	fxc_rspace,
		type(qs_rho_type), pointer	rho_ia_struct,
		logical, intent(in)	is_rks_triplets
	)

Routine for applying fxc potential.

Parameters

A_ia_rspace	action of TDDFPT operator on trial vectors expressed in a plane wave representation (modified on exit)
fxc_rspace	...
rho_ia_struct	response density for the given trial vector
is_rks_triplets	...

Definition at line 323 of file qs_tddfpt2_operators.F.

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◆ tddfpt_apply_hfx()

subroutine, public qs_tddfpt2_operators::tddfpt_apply_hfx	(	type(cp_fm_type), dimension(:, :), intent(inout)	aop_evects,
		type(cp_fm_type), dimension(:, :), intent(in)	evects,
		type(tddfpt_ground_state_mos), dimension(:), intent(in)	gs_mos,
		logical, intent(in)	do_admm,
		type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), intent(inout)	work_rho_ia_ao_symm,
		type(dbcsr_p_type), dimension(:), intent(inout), target	work_hmat_symm,
		type(dbcsr_p_type), dimension(:), intent(inout)	work_rho_ia_ao_asymm,
		type(dbcsr_p_type), dimension(:), intent(inout), target	work_hmat_asymm,
		type(cp_fm_type), intent(in)	wfm_rho_orb
	)

Update action of TDDFPT operator on trial vectors by adding exact-exchange term.

Parameters

Aop_evects	action of TDDFPT operator on trial vectors (modified on exit)
evects	trial vectors
gs_mos	molecular orbitals optimised for the ground state (only occupied molecular orbitals [component mos_occ] are needed)
do_admm	perform auxiliary density matrix method calculations
qs_env	Quickstep environment
work_rho_ia_ao_symm	...
work_hmat_symm	...
work_rho_ia_ao_asymm	...
work_hmat_asymm	...
wfm_rho_orb	...

History

05.2016 compute all exact-exchange terms in one go [Sergey Chulkov]
03.2017 code related to ADMM correction is now moved to tddfpt_apply_admm_correction() in order to compute this correction within parallel groups [Sergey Chulkov]

Note: Based on the subroutine kpp1_calc_k_p_p1() which was originally created by Mohamed Fawzi on 10.2002.

Definition at line 544 of file qs_tddfpt2_operators.F.

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◆ tddfpt_apply_hfxsr_kernel()

subroutine, public qs_tddfpt2_operators::tddfpt_apply_hfxsr_kernel	(	type(cp_fm_type), dimension(:, :), intent(in)	aop_evects,
		type(cp_fm_type), dimension(:, :), intent(in)	evects,
		type(tddfpt_ground_state_mos), dimension(:), intent(in)	gs_mos,
		type(qs_environment_type), pointer	qs_env,
		type(admm_type), pointer	admm_env,
		type(section_vals_type), pointer	hfx_section,
		type(hfx_type), dimension(:, :), pointer	x_data,
		integer, intent(in)	symmetry,
		logical, intent(in)	recalc_integrals,
		type(dbcsr_p_type), dimension(:), intent(inout)	work_rho_ia_ao,
		type(dbcsr_p_type), dimension(:), intent(inout), target	work_hmat,
		type(cp_fm_type), intent(in)	wfm_rho_orb
	)

Update action of TDDFPT operator on trial vectors by adding exact-exchange term.

Parameters

Aop_evects	action of TDDFPT operator on trial vectors (modified on exit)
evects	trial vectors
gs_mos	molecular orbitals optimised for the ground state (only occupied molecular orbitals [component mos_occ] are needed)
qs_env	Quickstep environment
admm_env	...
hfx_section	...
x_data	...
symmetry	...
recalc_integrals	...
work_rho_ia_ao	...
work_hmat	...
wfm_rho_orb	...

Definition at line 711 of file qs_tddfpt2_operators.F.

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◆ tddfpt_apply_hfxlr_kernel()

subroutine, public qs_tddfpt2_operators::tddfpt_apply_hfxlr_kernel	(	type(qs_environment_type), pointer	qs_env,
		type(tddfpt_subgroup_env_type)	sub_env,
		real(kind=dp), intent(in)	rcut,
		real(kind=dp), intent(in)	hfx_scale,
		type(tddfpt_work_matrices)	work,
		type(cp_fm_type), dimension(:), intent(in)	x,
		type(cp_fm_type), dimension(:), intent(inout)	res
	)

...Calculate the HFXLR kernel contribution by contracting the Lowdin MO coefficients – transition charges with the exchange-type integrals using the sTDA approximation

Parameters

qs_env	...
sub_env	...
rcut	...
hfx_scale	...
work	...
X	...
res	... vector AX with A being the sTDA matrix and X the Davidson trial vector of the eigenvalue problem AX = omegaX

Definition at line 795 of file qs_tddfpt2_operators.F.

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Functions/Subroutines

Function/Subroutine Documentation

◆ tddfpt_apply_energy_diff()

◆ tddfpt_apply_coulomb()

◆ tddfpt_apply_xc()

◆ tddfpt_apply_xc_potential()

◆ tddfpt_apply_hfx()

◆ tddfpt_apply_hfxsr_kernel()

◆ tddfpt_apply_hfxlr_kernel()