Routines to calculate 2nd order kernels from a given response density in ao basis linear response scf. More...

Functions/Subroutines
subroutine, public	build_dm_response (c0, c1, dm)
	This routine builds response density in dbcsr format. More...

subroutine, public	apply_2nd_order_kernel (qs_env, p_env, recalc_hfx_integrals, calc_forces, calc_virial, virial)
	Calculate a second order kernel (DFT, HF, ADMM correction) for a given density. More...

subroutine, public	apply_hfx_ao (qs_env, p_env, recalc_integrals)
	This routine applies the Hartree-Fock Exchange kernel to a perturbation density matrix considering ADMM. More...

subroutine, public	apply_xc_admm_ao (qs_env, p_env, calc_forces, calc_virial, virial)
	apply the kernel from the ADMM exchange correction More...

Detailed Description

Routines to calculate 2nd order kernels from a given response density in ao basis linear response scf.

Function/Subroutine Documentation

subroutine, public qs_2nd_kernel_ao::build_dm_response	(	type(cp_fm_type), dimension(:), intent(in)	c0,
		type(cp_fm_type), dimension(:), intent(in)	c1,
		type(dbcsr_p_type), dimension(:), intent(inout)	dm
	)

This routine builds response density in dbcsr format.

Parameters

c0	coefficients of unperturbed system (not changed)
c1	coefficients of response (not changed)
dm	response density matrix

Definition at line 80 of file qs_2nd_kernel_ao.F.

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subroutine, public qs_2nd_kernel_ao::apply_2nd_order_kernel	(	type(qs_environment_type), intent(in), pointer	qs_env,
		type(qs_p_env_type)	p_env,
		logical, intent(in), optional	recalc_hfx_integrals,
		logical, intent(in), optional	calc_forces,
		logical, intent(in), optional	calc_virial,
		real(kind=dp), dimension(3, 3), intent(inout), optional	virial
	)

Calculate a second order kernel (DFT, HF, ADMM correction) for a given density.

Parameters

qs_env	...
p_env	perturbation environment containing the correct density matrices p_envp1, p_envp1_admm, the kernel will be saved in p_envkpp1, p_envkpp1_admm
recalc_hfx_integrals	whether to recalculate the HFX integrals
calc_forces	whether to calculate forces
calc_virial	whether to calculate virials
virial	collect the virial terms from the XC + ADMM parts (terms from integration will be added to pv_virial)

Definition at line 112 of file qs_2nd_kernel_ao.F.

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subroutine, public qs_2nd_kernel_ao::apply_hfx_ao	(	type(qs_environment_type), intent(in), pointer	qs_env,
		type(qs_p_env_type), intent(in)	p_env,
		logical, intent(in), optional	recalc_integrals
	)

This routine applies the Hartree-Fock Exchange kernel to a perturbation density matrix considering ADMM.

Parameters

qs_env	the Quickstep environment
p_env	perturbation environment from which p1/p1_admm and kpp1/kpp1_admm are taken
recalc_integrals	whether the integrals are to be recalculated (default: no)

Definition at line 186 of file qs_2nd_kernel_ao.F.

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subroutine, public qs_2nd_kernel_ao::apply_xc_admm_ao	(	type(qs_environment_type), intent(in), pointer	qs_env,
		type(qs_p_env_type)	p_env,
		logical, intent(in), optional	calc_forces,
		logical, intent(in), optional	calc_virial,
		real(kind=dp), dimension(3, 3), intent(inout), optional	virial
	)

apply the kernel from the ADMM exchange correction

Parameters

qs_env	...
p_env	perturbation environment
calc_forces	whether to calculate forces
calc_virial	whether to calculate gradients
virial	collects the virial terms from the XC functional (virial terms from integration are collected in pv_virial)

Definition at line 267 of file qs_2nd_kernel_ao.F.

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