kp_fciqmc_proj_est Module

Uses

Contents

Functions

calc_amp_kp_hamil

Subroutines

calc_projected_hamil calc_projected_spin create_particle_kp_estimates distribute_spawns_kp_estimates add_in_contribs calc_contribs_spawn calc_hamil_contribs_diag calc_hamil_contribs_semistoch

Functions

public function calc_amp_kp_hamil(parent_sign, prob, av_nspawn, HEl) result(child_sign)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	parent_sign(lenof_all_signs)
real(kind=dp),	intent(in)			::	prob
real(kind=dp),	intent(in)			::	av_nspawn
real(kind=dp),	intent(in)			::	HEl

Return Value real(kind=dp), (lenof_all_signs)

Subroutines

public subroutine calc_projected_hamil(nvecs, krylov_array, krylov_ht, ndets, h_matrix, partial_vecs, full_vecs, h_diag)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nvecs
integer(kind=n_int),	intent(in)			::	krylov_array(0:,:)
type(ll_node),	intent(in),		pointer	::	krylov_ht(:)
integer,	intent(in)			::	ndets
real(kind=dp),	intent(out)			::	h_matrix(:,:)
real(kind=dp),	intent(inout),	optional,	allocatable	::	partial_vecs(:,:)
real(kind=dp),	intent(inout),	optional,	allocatable	::	full_vecs(:,:)
real(kind=dp),	intent(in),	optional		::	h_diag(:)

public subroutine calc_projected_spin(nvecs, krylov_array, krylov_ht, ndets, spin_matrix)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nvecs
integer(kind=n_int),	intent(in)			::	krylov_array(0:,:)
type(ll_node),	intent(in),		pointer	::	krylov_ht(:)
integer,	intent(in)			::	ndets
real(kind=dp),	intent(out)			::	spin_matrix(:,:)

public subroutine create_particle_kp_estimates(nI_child, ilut_child, child_sign, tNearlyFull)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI_child(nel)
integer(kind=n_int),	intent(in)			::	ilut_child(0:NIfTot)
real(kind=dp),	intent(in)			::	child_sign(lenof_all_signs)
logical,	intent(inout)			::	tNearlyFull

public subroutine distribute_spawns_kp_estimates(nspawns_this_proc)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(out)			::	nspawns_this_proc

public subroutine add_in_contribs(nvecs, krylov_array, krylov_ht, tFinished, tAllFinished, fac, est_matrix)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nvecs
integer(kind=n_int),	intent(in)			::	krylov_array(0:,:)
type(ll_node),	intent(in),		pointer	::	krylov_ht(:)
logical,	intent(in)			::	tFinished
logical,	intent(out)			::	tAllFinished
real(kind=dp),	intent(in)			::	fac
real(kind=dp),	intent(inout)			::	est_matrix(:,:)

public subroutine calc_contribs_spawn(nvecs, krylov_array, krylov_ht, nspawns_this_proc, fac, est_matrix)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nvecs
integer(kind=n_int),	intent(in)			::	krylov_array(0:,:)
type(ll_node),	intent(in),		pointer	::	krylov_ht(:)
integer,	intent(in)			::	nspawns_this_proc
real(kind=dp),	intent(in)			::	fac
real(kind=dp),	intent(inout)			::	est_matrix(:,:)

public subroutine calc_hamil_contribs_diag(nvecs, krylov_array, ndets, h_matrix, h_diag)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nvecs
integer(kind=n_int),	intent(in)			::	krylov_array(0:,:)
integer,	intent(in)			::	ndets
real(kind=dp),	intent(inout)			::	h_matrix(:,:)
real(kind=dp),	intent(in),	optional		::	h_diag(:)

public subroutine calc_hamil_contribs_semistoch(nvecs, krylov_array, h_matrix, partial_vecs)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nvecs
integer(kind=n_int),	intent(in)			::	krylov_array(0:,:)
real(kind=dp),	intent(inout)			::	h_matrix(:,:)
real(kind=dp),	intent(in)			::	partial_vecs(:,:)