qs_active_space_fci Module Reference

Local FCI solver interface for active-space embedding. More...

Functions/Subroutines
subroutine, public	solve_active_space_fci (active_space_env, para_env, p_act_mo_a, p_act_mo_b)
	Solve the current active-space Hamiltonian with the local FCI kernel.

Detailed Description

Local FCI solver interface for active-space embedding.

Function/Subroutine Documentation

solve_active_space_fci()

subroutine, public qs_active_space_fci::solve_active_space_fci	(	type(active_space_type), intent(inout), pointer	active_space_env,
		type(mp_para_env_type), intent(in), pointer	para_env,
		real(kind=dp), dimension(:), intent(out), allocatable	p_act_mo_a,
		real(kind=dp), dimension(:), intent(out), optional, allocatable	p_act_mo_b
	)

Solve the current active-space Hamiltonian with the local FCI kernel.

Parameters

active_space_env	active-space environment
para_env	parallel environment
p_act_mo_a	alpha or spin-summed active-space 1-RDM
p_act_mo_b	beta active-space 1-RDM for unrestricted calculations

Definition at line 63 of file qs_active_space_fci.F.

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