rdm_nat_orbs Module

Uses

Contents

Subroutines

find_nat_orb_occ_numbers write_evales_and_transform_mat DiagRDM order_one_rdm Transform2ElIntsMemSave_RDM CalcFOCKMatrix_RDM RefillUMATandTMAT2D_RDM PrintROFCIDUMP_RDM BrokenSymNO Rotate2Orbs

Subroutines

public subroutine find_nat_orb_occ_numbers(rdm, irdm)

Arguments

Type	Intent	Optional	Attributes		Name
type(one_rdm_t),	intent(inout)			::	rdm
integer,	intent(in)			::	irdm

public subroutine write_evales_and_transform_mat(rdm, irdm, SumDiag)

Arguments

Type	Intent	Optional	Attributes		Name
type(one_rdm_t),	intent(in)			::	rdm
integer,	intent(in)			::	irdm
real(kind=dp),	intent(in)			::	SumDiag

public subroutine DiagRDM(rdm, SumTrace)

Arguments

Type	Intent	Optional	Attributes		Name
type(one_rdm_t),	intent(inout)			::	rdm
real(kind=dp),	intent(out)			::	SumTrace

public subroutine order_one_rdm(rdm)

Arguments

Type	Intent	Optional	Attributes		Name
type(one_rdm_t),	intent(inout)			::	rdm

public subroutine Transform2ElIntsMemSave_RDM(one_rdm, sym_list)

Arguments

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

public subroutine CalcFOCKMatrix_RDM(rdm)

Arguments

Type	Intent	Optional	Attributes		Name
type(one_rdm_t),	intent(in)			::	rdm

public subroutine RefillUMATandTMAT2D_RDM(one_rdm, sym_list)

Arguments

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

public subroutine PrintROFCIDUMP_RDM(filename)

Arguments

Type	Intent	Optional	Attributes		Name
character(len=9)				::	filename

public subroutine BrokenSymNO(evalues, occ_numb_diff)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	evalues(:)
real(kind=dp),	intent(in)			::	occ_numb_diff

public subroutine Rotate2Orbs(i, j, trans_2orbs_coeffs, selfintorb1, selfintorb2, localdelocal)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	i
integer,	intent(in)			::	j
real(kind=dp),	intent(inout),		allocatable	::	trans_2orbs_coeffs(:,:)
real(kind=dp),	intent(inout)			::	selfintorb1
real(kind=dp),	intent(inout)			::	selfintorb2
logical,	intent(in)			::	localdelocal