qs_2nd_kernel_ao.F File Reference

#include "./base/base_uses.f90"

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Modules
module	qs_2nd_kernel_ao
	Routines to calculate 2nd order kernels from a given response density in ao basis linear response scf.

Functions/Subroutines
subroutine, public	qs_2nd_kernel_ao::build_dm_response (c0, c1, dm)
	This routine builds response density in dbcsr format. More...
subroutine, public	qs_2nd_kernel_ao::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	qs_2nd_kernel_ao::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	qs_2nd_kernel_ao::apply_xc_admm_ao (qs_env, p_env, calc_forces, calc_virial, virial)
	apply the kernel from the ADMM exchange correction More...