sdt_amplitudes Module

Uses

- bit_rep_data
- fortran_strings
- DetBitOps
- hash
- constants
- util_mod
- SystemData
- Parallel_neci
- LoggingData
- sort_mod
- FciMCData
- bit_reps
- MPI_wrapper

Contents

Variables

ciCoeff_storage root_ciCoeff_storage first_free_entry nCyc root_first_free_entry hash_table_ciCoeff totEntCoeff

Interfaces

sorting write_ci_coeff

Derived Types

CI_coefficients_t singles_t doubles_t triples_t

Functions

get_filename findAlphaBetaOrbs

Subroutines

init_ciCoeff store_ci_coeff cache_sign output_ci_coeff print_averaged_ci_coeff molpro_ci_coeff read_ci_coeff dyn_sort_ci_coeff sorting_singles_t sorting_doubles_t sorting_triples_t dyn_write_ci_coeff write_ci_coeff_singles_t write_ci_coeff_doubles_t write_ci_coeff_triples_t idxPreSort fin_ciCoeff

Variables

Type	Visibility	Attributes		Name		Initial
integer(kind=n_int),	private,	allocatable	::	ciCoeff_storage(:,:)
integer(kind=n_int),	private,	allocatable	::	root_ciCoeff_storage(:,:)
integer,	private		::	first_free_entry
integer,	private		::	nCyc
integer,	private		::	root_first_free_entry
type(ll_node),	private,	pointer	::	hash_table_ciCoeff(:)
integer(kind=n_int),	private,	allocatable	::	totEntCoeff(:,:)

Interfaces

private interface sorting

private subroutine sorting_singles_t(singles)

Arguments

Type	Intent	Optional	Attributes		Name
type(singles_t),	intent(inout)			::	singles(:)

private subroutine sorting_doubles_t(doubles)

Arguments

Type	Intent	Optional	Attributes		Name
type(doubles_t),	intent(inout)			::	doubles(:)

private subroutine sorting_triples_t(triples)

Arguments

Type	Intent	Optional	Attributes		Name
type(triples_t),	intent(inout)			::	triples(:)

private interface write_ci_coeff

private subroutine write_ci_coeff_singles_t(unit_CIsrt, CI_coeff)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	unit_CIsrt
type(singles_t),	intent(in)			::	CI_coeff(:)

private subroutine write_ci_coeff_doubles_t(unit_CIsrt, CI_coeff)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	unit_CIsrt
type(doubles_t),	intent(in)			::	CI_coeff(:)

private subroutine write_ci_coeff_triples_t(unit_CIsrt, CI_coeff)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	unit_CIsrt
type(triples_t),	intent(in)			::	CI_coeff(:)

Derived Types

type, private :: CI_coefficients_t

type, private, extends(CI_coefficients_t) :: singles_t

Components

Type	Visibility	Attributes		Name		Initial
real(kind=dp),	public		::	x
integer,	public		::	i
integer,	public		::	a

type, private, extends(CI_coefficients_t) :: doubles_t

Components

Type	Visibility	Attributes		Name		Initial
real(kind=dp),	public		::	x
integer,	public		::	i
integer,	public		::	a
integer,	public		::	j
integer,	public		::	b

type, private, extends(CI_coefficients_t) :: triples_t

Components

Type	Visibility	Attributes		Name		Initial
real(kind=dp),	public		::	x
integer,	public		::	i
integer,	public		::	a
integer,	public		::	j
integer,	public		::	b
integer,	public		::	k
integer,	public		::	c

Functions

private pure function get_filename(CI_coeff) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
class(CI_coefficients_t),	intent(in),		allocatable	::	CI_coeff(:)

Return Value character(len=:), allocatable

private function findAlphaBetaOrbs(symmax, nbasis) result(idxAlphaBetaOrbs)

Arguments

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

Return Value integer, (nbasis)

Subroutines

public subroutine init_ciCoeff()

Arguments

None

public subroutine store_ci_coeff()

Arguments

None

private subroutine cache_sign(sgn, nIEx)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	sgn(lenof_sign)
integer,	intent(in)			::	nIEx(nel)

public subroutine output_ci_coeff()

Arguments

None

private subroutine print_averaged_ci_coeff()

Arguments

None

private subroutine molpro_ci_coeff()

Arguments

None

private subroutine read_ci_coeff(iCI, idxAlphaBetaOrbs, CI_coeff)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	iCI
integer,	intent(in)			::	idxAlphaBetaOrbs(nbasis)
class(CI_coefficients_t),	intent(out),		allocatable	::	CI_coeff(:)

private subroutine dyn_sort_ci_coeff(CI_coeff)

Arguments

Type	Intent	Optional	Attributes		Name
class(CI_coefficients_t),	intent(inout)			::	CI_coeff(:)

private subroutine sorting_singles_t(singles)

Arguments

Type	Intent	Optional	Attributes		Name
type(singles_t),	intent(inout)			::	singles(:)

private subroutine sorting_doubles_t(doubles)

Arguments

Type	Intent	Optional	Attributes		Name
type(doubles_t),	intent(inout)			::	doubles(:)

private subroutine sorting_triples_t(triples)

Arguments

Type	Intent	Optional	Attributes		Name
type(triples_t),	intent(inout)			::	triples(:)

private subroutine dyn_write_ci_coeff(CI_coeff)

Arguments

Type	Intent	Optional	Attributes		Name
class(CI_coefficients_t),	intent(inout),		allocatable	::	CI_coeff(:)

private subroutine write_ci_coeff_singles_t(unit_CIsrt, CI_coeff)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	unit_CIsrt
type(singles_t),	intent(in)			::	CI_coeff(:)

private subroutine write_ci_coeff_doubles_t(unit_CIsrt, CI_coeff)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	unit_CIsrt
type(doubles_t),	intent(in)			::	CI_coeff(:)

private subroutine write_ci_coeff_triples_t(unit_CIsrt, CI_coeff)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	unit_CIsrt
type(triples_t),	intent(in)			::	CI_coeff(:)

private subroutine idxPreSort(iCI, idxAlphaBetaOrbs, ex, signCI)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	iCI
integer,	intent(in)			::	idxAlphaBetaOrbs(nbasis)
integer,	intent(inout)			::	ex(2,n_store_ci_level)
integer,	intent(out)			::	signCI

private subroutine fin_ciCoeff()

Arguments

None