read_fci Module

Uses

Contents

Variables

FCIDUMP_name orbital_permutation

Subroutines

INITFROMFCID GETFCIBASIS READFCIINT READFCIINTBIN ReadPropInts load_orb_perm clear_orb_perm reorder_sym_labels reorder_orb_label

Variables

Type	Visibility	Attributes		Name		Initial
character(len=1024),	public		::	FCIDUMP_name
integer,	private,	allocatable	::	orbital_permutation(:)

Subroutines

public subroutine INITFROMFCID(NEL, nBasisMax, LEN, LMS, tbin)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(inout)			::	NEL
integer,	intent(out)			::	nBasisMax(5,*)
integer,	intent(out)			::	LEN
integer,	intent(out)			::	LMS
logical,	intent(in)			::	tbin

public subroutine GETFCIBASIS(nBasisMax, ARR, BRR, G1, LEN, TBIN)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(inout)			::	nBasisMax(5,*)
real(kind=dp),	intent(out)			::	ARR(LEN,2)
integer,	intent(out)			::	BRR(LEN)
type(BasisFN),	intent(out)			::	G1(LEN)
integer,	intent(in)			::	LEN
logical				::	TBIN

public subroutine READFCIINT(UMAT, umat_win, NBASIS, ECORE)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(inout)			::	UMAT(:)
integer(kind=MPIArg)				::	umat_win
integer,	intent(in)			::	NBASIS
real(kind=dp),	intent(out)			::	ECORE

public subroutine READFCIINTBIN(UMAT, ECORE)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(out)			::	UMAT(*)
real(kind=dp),	intent(out)			::	ECORE

public subroutine ReadPropInts(nBasis, PropFile, CoreVal, OneElInts)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nBasis
character(len=100)				::	PropFile
real(kind=dp)				::	CoreVal
real(kind=dp)				::	OneElInts(nBasis,nBasis)

public subroutine load_orb_perm(perm)

Arguments

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

public subroutine clear_orb_perm()

Arguments

None

public subroutine reorder_sym_labels(ORBSYM, SYML, SYMLZ)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=int64),	intent(inout)			::	ORBSYM(:)
integer,	intent(inout)			::	SYML(:)
integer,	intent(inout)			::	SYMLZ(:)

public subroutine reorder_orb_label(label)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(inout)			::	label