kp_fciqmc_init Module

Uses

Contents

Subroutines

kp_fciqmc_read_inp init_kp_fciqmc init_kp_fciqmc_repeat init_kp_fciqmc_iter create_initial_config create_overlap_pert_vec generate_init_config_basic generate_init_config_this_proc create_init_excited_state scale_population

Subroutines

public subroutine kp_fciqmc_read_inp(file_reader, kp)

Arguments

Type	Intent	Optional	Attributes		Name
class(FileReader_t),	intent(inout)			::	file_reader
type(kp_fciqmc_data),	intent(inout)			::	kp

public subroutine init_kp_fciqmc(kp)

Arguments

Type	Intent	Optional	Attributes		Name
type(kp_fciqmc_data),	intent(inout)			::	kp

public subroutine init_kp_fciqmc_repeat(iconfig, irepeat, nrepeats, nvecs, iter_data)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	iconfig
integer,	intent(in)			::	irepeat
integer,	intent(in)			::	nrepeats
integer,	intent(in)			::	nvecs
type(fcimc_iter_data),	intent(in)			::	iter_data

public subroutine init_kp_fciqmc_iter(iter_data, determ_index)

Arguments

Type	Intent	Optional	Attributes		Name
type(fcimc_iter_data),	intent(inout)			::	iter_data
integer,	intent(out)			::	determ_index

private subroutine create_initial_config(iconfig, irepeat, nrepeats)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	iconfig
integer,	intent(in)			::	irepeat
integer,	intent(in)			::	nrepeats

private subroutine create_overlap_pert_vec()

Arguments

None

private subroutine generate_init_config_basic(nwalkers, nwalkers_per_site_init)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nwalkers
real(kind=dp)				::	nwalkers_per_site_init

private subroutine generate_init_config_this_proc(nwalkers, nwalkers_per_site_init, tOccupyDetermSpace)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nwalkers
real(kind=dp)				::	nwalkers_per_site_init
logical,	intent(in)			::	tOccupyDetermSpace

private subroutine create_init_excited_state(ndets_this_proc, trial_vecs, ex_state_labels, ex_state_weights, init_vec)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	ndets_this_proc
real(kind=dp),	intent(in)			::	trial_vecs(:,:)
integer,	intent(in)			::	ex_state_labels(:)
real(kind=dp),	intent(in)			::	ex_state_weights(:)
real(kind=dp),	intent(out),		allocatable	::	init_vec(:,:)

private subroutine scale_population(walker_list, ndets, target_pop, input_pop, scaling_factor)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(inout)			::	walker_list(:,:)
integer(kind=int64),	intent(in)			::	ndets
real(kind=dp),	intent(in)			::	target_pop
real(kind=dp),	intent(out)			::	input_pop(lenof_sign_kp)
real(kind=dp),	intent(out)			::	scaling_factor