initial_trial_states Module

Uses

Contents

Variables

lanczos_space_size_cutoff

Subroutines

calc_trial_states_lanczos calc_trial_states_direct calc_trial_states_qmc get_qmc_trial_weights set_trial_populations set_trial_states

Variables

Type	Visibility	Attributes		Name		Initial
integer,	public,	parameter	::	lanczos_space_size_cutoff	=	2000

Subroutines

public subroutine calc_trial_states_lanczos(space_in, nexcit, ndets_this_proc, trial_iluts, evecs_this_proc, evals, space_sizes, space_displs, reorder)

Arguments

Type	Intent	Optional	Attributes		Name
type(subspace_in)				::	space_in
integer,	intent(in)			::	nexcit
integer,	intent(out)			::	ndets_this_proc
integer(kind=n_int),	intent(out)			::	trial_iluts(0:,:)
real(kind=dp),	intent(out),		allocatable	::	evecs_this_proc(:,:)
real(kind=dp),	intent(out)			::	evals(:)
integer(kind=MPIArg),	intent(out)			::	space_sizes(0:nProcessors-1)
integer(kind=MPIArg),	intent(out)			::	space_displs(0:nProcessors-1)
integer,	intent(in),	optional		::	reorder(nexcit)

public subroutine calc_trial_states_direct(space_in, nexcit, ndets_this_proc, trial_iluts, evecs_this_proc, evals, space_sizes, space_displs, reorder)

Arguments

Type	Intent	Optional	Attributes		Name
type(subspace_in)				::	space_in
integer,	intent(in)			::	nexcit
integer,	intent(out)			::	ndets_this_proc
integer(kind=n_int),	intent(out)			::	trial_iluts(0:,:)
real(kind=dp),	intent(out),		allocatable	::	evecs_this_proc(:,:)
real(kind=dp),	intent(out)			::	evals(:)
integer(kind=MPIArg),	intent(out)			::	space_sizes(0:nProcessors-1)
integer(kind=MPIArg),	intent(out)			::	space_displs(0:nProcessors-1)
integer,	intent(in),	optional		::	reorder(nexcit)

public subroutine calc_trial_states_qmc(space_in, nexcit, qmc_iluts, qmc_ht, paired_replicas, ndets_this_proc, trial_iluts, evecs_this_proc, space_sizes, space_displs)

Arguments

Type	Intent	Optional	Attributes		Name
type(subspace_in)				::	space_in
integer,	intent(in)			::	nexcit
integer(kind=n_int),	intent(in)			::	qmc_iluts(0:,:)
type(ll_node),	intent(inout),		pointer	::	qmc_ht(:)
logical,	intent(in)			::	paired_replicas
integer,	intent(out)			::	ndets_this_proc
integer(kind=n_int),	intent(out)			::	trial_iluts(0:,:)
real(kind=dp),	intent(out),		allocatable	::	evecs_this_proc(:,:)
integer(kind=MPIArg),	intent(out)			::	space_sizes(0:nProcessors-1)
integer(kind=MPIArg),	intent(out)			::	space_displs(0:nProcessors-1)

public subroutine get_qmc_trial_weights(trial_iluts, ntrial, qmc_iluts, qmc_ht, nexcit, paired_replicas, evecs_this_proc)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	trial_iluts(0:,:)
integer,	intent(in)			::	ntrial
integer(kind=n_int),	intent(in)			::	qmc_iluts(0:,:)
type(ll_node),	intent(inout),		pointer	::	qmc_ht(:)
integer,	intent(in)			::	nexcit
logical,	intent(in)			::	paired_replicas
real(kind=dp),	intent(out)			::	evecs_this_proc(:,:)

public subroutine set_trial_populations(nexcit, ndets_this_proc, trial_vecs)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nexcit
integer,	intent(in)			::	ndets_this_proc
real(kind=dp),	intent(inout)			::	trial_vecs(:,:)

public subroutine set_trial_states(ndets_this_proc, init_vecs, trial_iluts, semistoch_started, paired_replicas)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	ndets_this_proc
real(kind=dp),	intent(in)			::	init_vecs(:,:)
integer(kind=n_int),	intent(in)			::	trial_iluts(0:,:)
logical,	intent(in)			::	semistoch_started
logical,	intent(in),	optional		::	paired_replicas