kp_fciqmc_procs Module

Uses

Contents

Subroutines

public subroutine store_krylov_vec(ivec)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	ivec

public subroutine calc_overlap_matrix(nvecs, krylov_array, array_len, s_matrix)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nvecs
integer(kind=n_int),	intent(in)			::	krylov_array(0:,:)
integer,	intent(in)			::	array_len
real(kind=dp),	intent(out)			::	s_matrix(:,:)

public subroutine calc_perturbation_overlap(ivec)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	ivec

public subroutine calc_hamil_exact(nvecs, krylov_array, array_len, 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)			::	array_len
real(kind=dp),	intent(out)			::	h_matrix(:,:)
real(kind=dp),	intent(in),	optional		::	h_diag(:)

public subroutine communicate_kp_matrices(overlap_matrix, hamil_matrix, spin_matrix)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(inout)			::	overlap_matrix(:,:)
real(kind=dp),	intent(inout)			::	hamil_matrix(:,:)
real(kind=dp),	intent(inout),	optional		::	spin_matrix(:,:)

public subroutine output_kp_matrices_wrapper(config_label, overlap_mats, hamil_mats)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	config_label
real(kind=dp),	intent(in)			::	overlap_mats(:,:,:)
real(kind=dp),	intent(in)			::	hamil_mats(:,:,:)

public subroutine output_kp_matrices(config_label, stem, matrices)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	config_label
character(len=7),	intent(in)			::	stem
real(kind=dp),	intent(in)			::	matrices(:,:,:)

public subroutine average_kp_matrices_wrapper(config_label, nrepeats, overlap_mats, hamil_mats, overlap_mean, hamil_mean, overlap_se, hamil_se)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	config_label
integer,	intent(in)			::	nrepeats
real(kind=dp),	intent(in)			::	overlap_mats(:,:,:)
real(kind=dp),	intent(in)			::	hamil_mats(:,:,:)
real(kind=dp),	intent(out)			::	overlap_mean(:,:)
real(kind=dp),	intent(out)			::	hamil_mean(:,:)
real(kind=dp),	intent(out)			::	overlap_se(:,:)
real(kind=dp),	intent(out)			::	hamil_se(:,:)

public subroutine average_kp_matrices(nrepeats, matrices, mean, se)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nrepeats
real(kind=dp),	intent(in)			::	matrices(:,:,:)
real(kind=dp),	intent(out)			::	mean(:,:)
real(kind=dp),	intent(out)			::	se(:,:)

public subroutine output_average_kp_matrix(config_label, nrepeats, stem, mean, se)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	config_label
integer,	intent(in)			::	nrepeats
character(len=10),	intent(in)			::	stem
real(kind=dp),	intent(in)			::	mean(:,:)
real(kind=dp),	intent(in)			::	se(:,:)

public subroutine average_and_comm_pert_overlaps(nrepeats)

Arguments

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

public subroutine find_and_output_lowdin_eigv(config_label, nvecs, overlap_matrix, hamil_matrix, npositive, all_evals, tOutput, spin_matrix, all_spin)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	config_label
integer,	intent(in)			::	nvecs
real(kind=dp),	intent(in)			::	overlap_matrix(:,:)
real(kind=dp),	intent(in)			::	hamil_matrix(:,:)
integer,	intent(out)			::	npositive
real(kind=dp),	intent(out)			::	all_evals(:,:)
logical,	intent(in)			::	tOutput
real(kind=dp),	intent(in),	optional		::	spin_matrix(:,:)
real(kind=dp),	intent(out),	optional		::	all_spin(:,:)

public subroutine find_and_output_gs_eigv(config_label, nvecs)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	config_label
integer,	intent(in)			::	nvecs

public subroutine construct_gs_transform_matrix(overlap, S, S_tilde, k, N, matrix_size)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(inout)			::	overlap(:,:)
real(kind=dp),	intent(inout)			::	S(:,:)
real(kind=dp),	intent(inout)			::	S_tilde(:,:)
real(kind=dp),	intent(inout)			::	k(:,:)
real(kind=dp),	intent(inout)			::	N(:)
integer,	intent(in)			::	matrix_size

public subroutine print_populations_kp()

Arguments

None

public subroutine print_amplitudes_kp(irepeat)

Arguments

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

public subroutine write_ex_state_header(nvecs, irepeat)

Arguments

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

public subroutine write_ex_state_data(niters, nlowdin, lowdin_evals, hamil_matrix, overlap_matrix, spin_matrix, lowdin_spin)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	niters
integer,	intent(in)			::	nlowdin
real(kind=dp),	intent(in)			::	lowdin_evals(:,:)
real(kind=dp),	intent(in)			::	hamil_matrix(:,:)
real(kind=dp),	intent(in)			::	overlap_matrix(:,:)
real(kind=dp),	intent(in),	optional		::	spin_matrix(:,:)
real(kind=dp),	intent(in),	optional		::	lowdin_spin(:,:)

public subroutine write_kpfciqmc_testsuite_data(s_sum, h_sum)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	s_sum
real(kind=dp),	intent(in)			::	h_sum