hfbasis_mod Module


Uses


Contents

Functions

Subroutines


Functions

public function IFINDBASISFN(NQNS, G1, NBASIS)

Arguments

Type IntentOptional Attributes Name
type(BasisFN) :: NQNS
type(BasisFN) :: G1(NBASIS)
integer :: NBASIS

Return Value integer


Subroutines

public subroutine CALCHFTMAT(NBASIS, HFBASIS, NORBUSED)

Arguments

Type IntentOptional Attributes Name
integer :: NBASIS
real(kind=dp) :: HFBASIS(NBASIS,NBASIS)
integer :: NORBUSED

public subroutine READHFTMAT(NBASIS)

Arguments

Type IntentOptional Attributes Name
integer :: NBASIS

public subroutine READHFUMAT(UMAT2, NBASIS)

Arguments

Type IntentOptional Attributes Name
real(kind=dp) :: UMAT2(*)
integer :: NBASIS

public subroutine SETUPHFBASIS(nBasisMax, G1, NBASIS, HFE, ARR, BRR)

Arguments

Type IntentOptional Attributes Name
integer :: nBasisMax(5,*)
type(BasisFN) :: G1(nBasis)
integer :: NBASIS
real(kind=dp) :: HFE(NBASIS)
real(kind=dp) :: ARR(NBASIS,2)
integer :: BRR(NBASIS)

public subroutine CALCHFUMAT(UMAT, UMAT2, NBASIS, HFBASIS, ISS, NORBUSED)

Arguments

Type IntentOptional Attributes Name
real(kind=dp) :: UMAT(*)
real(kind=dp) :: UMAT2(*)
integer :: NBASIS
real(kind=dp) :: HFBASIS(NBASIS,NBASIS)
integer :: ISS
integer :: NORBUSED

public subroutine READHFBASIS(HFBASIS, HFE, G1, NBASIS)

Arguments

Type IntentOptional Attributes Name
real(kind=dp) :: HFBASIS(NBASIS,NBASIS)
real(kind=dp) :: HFE(NBASIS)
type(BasisFN) :: G1(nBasis)
integer :: NBASIS

public subroutine CALCHFBASIS(NBASIS, nBasisMax, G1, BRR, ECORE, UMAT, HFE, HFBASIS, NHFIT, NEL, MS, HFMIX, EDELTA, CDELTA, TRHF, IHFMETHOD, TREADHF, FRAND, HFDET, ILOGGING)

Arguments

Type IntentOptional Attributes Name
integer :: NBASIS
integer :: nBasisMax(5,*)
type(BasisFN) :: G1(nBasis)
integer :: BRR(NBASIS)
real(kind=dp) :: ECORE
real(kind=dp) :: UMAT(*)
real(kind=dp) :: HFE(NBASIS)
real(kind=dp) :: HFBASIS(NBASIS,NBASIS)
integer :: NHFIT
integer :: NEL
integer :: MS
real(kind=dp) :: HFMIX
real(kind=dp) :: EDELTA
real(kind=dp) :: CDELTA
logical :: TRHF
integer :: IHFMETHOD
logical :: TREADHF
real(kind=dp) :: FRAND
integer :: HFDET(NEL)
integer :: ILOGGING

private subroutine UHFSCF(NBASIS, G1, BRR, ECORE, HFE, HFBASIS, NHFIT, NEL, MS, FMAT, DMAT, ODMAT, WORK, NSPINS, NSBASIS, HFES, OFMAT, HFMIX, EDELTA, CDELTA, TRHF, R1, R2, IHFMETHOD, TREADHF, FRAND, HFDET, ILOGGING)

Arguments

Type IntentOptional Attributes Name
integer :: NBASIS
type(BasisFN) :: G1(*)
integer :: BRR(NBASIS)
real(kind=dp) :: ECORE
real(kind=dp) :: HFE(NBASIS)
real(kind=dp) :: HFBASIS(NBASIS,NBASIS)
integer :: NHFIT
integer :: NEL
integer :: MS
real(kind=dp) :: FMAT(NSBASIS,NSBASIS,NSPINS)
real(kind=dp) :: DMAT(NSBASIS,NSBASIS,NSPINS)
real(kind=dp) :: ODMAT(NSBASIS,NSBASIS,NSPINS)
real(kind=dp) :: WORK(NBASIS*3)
integer :: NSPINS
integer :: NSBASIS
real(kind=dp) :: HFES(NSBASIS,NSPINS)
real(kind=dp) :: OFMAT(NSBASIS,NSBASIS,NSPINS)
real(kind=dp) :: HFMIX
real(kind=dp) :: EDELTA
real(kind=dp) :: CDELTA
logical :: TRHF
real(kind=dp) :: R1(NSBASIS,NSBASIS)
real(kind=dp) :: R2(NSBASIS,NSBASIS)
integer :: IHFMETHOD
logical :: TREADHF
real(kind=dp) :: FRAND
integer :: HFDET(*)
integer :: ILOGGING

private subroutine GENDMAT(NSPINS, NSBASIS, NELS, FMAT, DMAT, LTRANS)

Arguments

Type IntentOptional Attributes Name
integer :: NSPINS
integer :: NSBASIS
integer :: NELS(NSPINS)
real(kind=dp) :: FMAT(NSBASIS,NSBASIS,NSPINS)
real(kind=dp) :: DMAT(NSBASIS,NSBASIS,NSPINS)
logical :: LTRANS

private subroutine GENFMAT(FMAT, DMAT, NSBASIS, NSPINS)

Arguments

Type IntentOptional Attributes Name
real(kind=dp) :: FMAT(NSBASIS,NSBASIS,NSPINS)
real(kind=dp) :: DMAT(NSBASIS,NSBASIS,NSPINS)
integer :: NSBASIS
integer :: NSPINS

private subroutine DIAGFMAT(NSPINS, NSBASIS, NELS, FMAT, DMAT, HFES, WORK, ECORE, ECUR)

Arguments

Type IntentOptional Attributes Name
integer :: NSPINS
integer :: NSBASIS
integer :: NELS(NSPINS)
real(kind=dp) :: FMAT(NSBASIS,NSBASIS,NSPINS)
real(kind=dp) :: DMAT(NSBASIS,NSBASIS,NSPINS)
real(kind=dp) :: HFES(NSBASIS,NSPINS)
real(kind=dp) :: WORK(3*NSBASIS)
real(kind=dp) :: ECORE
real(kind=dp) :: ECUR

private subroutine WRITEHFPSIALL(NBASIS, FMAT, HFES, G1, NSPINS, NSBASIS, TRANSP)

Arguments

Type IntentOptional Attributes Name
integer :: NBASIS
real(kind=dp) :: FMAT(NSBASIS,NSBASIS,NSPINS)
real(kind=dp) :: HFES(NSBASIS,NSPINS)
type(BasisFN) :: G1(nBasis)
integer :: NSPINS
integer :: NSBASIS
logical :: TRANSP

private subroutine GENHFGUESS(FMAT, NSPINS, NSBASIS, BRR, G1, TRANS, LMS, FRAND, NELS, HFDET)

Arguments

Type IntentOptional Attributes Name
real(kind=dp) :: FMAT(NSBASIS,NSBASIS,NSPINS)
integer :: NSPINS
integer :: NSBASIS
integer :: BRR(NSBASIS*NSPINS)
type(BasisFN) :: G1(*)
logical :: TRANS
integer :: LMS
real(kind=dp) :: FRAND
integer :: NELS(NSPINS)
integer :: HFDET(*)

private subroutine HFLINMIX(FMAT, OFMAT, NSPINS, N, FMIX, R1, R2, WORK)

Arguments

Type IntentOptional Attributes Name
real(kind=dp) :: FMAT(N,N,NSPINS)
real(kind=dp) :: OFMAT(N,N,NSPINS)
integer :: NSPINS
integer :: N
real(kind=dp) :: FMIX
real(kind=dp) :: R1(*)
real(kind=dp) :: R2(*)
real(kind=dp) :: WORK(*)

private subroutine HFROTMIX(FMAT, OFMAT, NSPINS, N, FMIX, R1, R2, WORK)

Arguments

Type IntentOptional Attributes Name
real(kind=dp) :: FMAT(N,N,NSPINS)
real(kind=dp) :: OFMAT(N,N,NSPINS)
integer :: NSPINS
integer :: N
real(kind=dp) :: FMIX
real(kind=dp) :: R1(N,N)
real(kind=dp) :: R2(N,N)
real(kind=dp) :: WORK(3*N)

private subroutine UHFGRADDESC(NBASIS, nBasisMax, G1, BRR, ECORE, UMAT, HFE, HFBASIS, NHFIT, NEL, MS, NSPINS, NSBASIS, HFES, HFMIX, CMAT, OCMAT, DEDCIJ, DMAT, EDELTA, CDELTA, R1, R2, WORK, TRHF, IHFMETHOD, TREADHF, FRAND, HFDET, ILOGGING)

Arguments

Type IntentOptional Attributes Name
integer :: NBASIS
integer :: nBasisMax(5,*)
type(BasisFN) :: G1(*)
integer :: BRR(NBASIS)
real(kind=dp) :: ECORE
real(kind=dp) :: UMAT(*)
real(kind=dp) :: HFE(NBASIS)
real(kind=dp) :: HFBASIS(NBASIS,NBASIS)
integer :: NHFIT
integer :: NEL
integer :: MS
integer :: NSPINS
integer :: NSBASIS
real(kind=dp) :: HFES(NSBASIS,NSPINS)
real(kind=dp) :: HFMIX
real(kind=dp) :: CMAT(NSBASIS,NSBASIS,NSPINS)
real(kind=dp) :: OCMAT(NSBASIS,NSBASIS,NSPINS)
real(kind=dp) :: DEDCIJ(NSBASIS,NSBASIS,NSPINS)
real(kind=dp) :: DMAT(NSBASIS,NSBASIS,NSPINS)
real(kind=dp) :: EDELTA
real(kind=dp) :: CDELTA
real(kind=dp) :: R1(NSBASIS,NSBASIS)
real(kind=dp) :: R2(NSBASIS,NSBASIS)
real(kind=dp) :: WORK(NBASIS*3)
logical :: TRHF
integer :: IHFMETHOD
logical :: TREADHF
real(kind=dp) :: FRAND
integer :: HFDET(*)
integer :: ILOGGING

private subroutine CALCDEDCIJ(CMAT, DEDCIJ, NDET1, NSPINS, NSBASIS, ECORE, NBASIS, NBASISMAX, NELS, NEL, ECUR)

Arguments

Type IntentOptional Attributes Name
real(kind=dp) :: CMAT(NSBASIS,NSBASIS,NSPINS)
real(kind=dp) :: DEDCIJ(NSBASIS,NSBASIS,NSPINS)
integer :: NDET1(0:NEL+1)
integer :: NSPINS
integer :: NSBASIS
real(kind=dp) :: ECORE
integer :: NBASIS
integer :: NBASISMAX(*)
integer :: NELS(NSPINS)
integer :: NEL
real(kind=dp) :: ECUR

private subroutine CALCDEDCIJ2(CMAT, DEDCIJ, NDET1, NSPINS, NSBASIS, UMAT, NELS, NEL)

Arguments

Type IntentOptional Attributes Name
real(kind=dp) :: CMAT(NSBASIS,NSBASIS,NSPINS)
real(kind=dp) :: DEDCIJ(NSBASIS,NSBASIS,NSPINS)
integer :: NDET1(0:NEL+1)
integer :: NSPINS
integer :: NSBASIS
real(kind=dp) :: UMAT(*)
integer :: NELS(NSPINS)
integer :: NEL

private subroutine READHFFMAT(NBASIS, FMAT, HFES, G1, NSPINS, NSBASIS, TRANSP)

Arguments

Type IntentOptional Attributes Name
integer :: NBASIS
real(kind=dp) :: FMAT(NSBASIS,NSBASIS,NSPINS)
real(kind=dp) :: HFES(NSBASIS,NSPINS)
type(BasisFN) :: G1(*)
integer :: NSPINS
integer :: NSBASIS
logical :: TRANSP

public subroutine ORDERBASISHF(ARR, BRR, HFE, HFBASIS, NBASIS, FDET, NEL)

Arguments

Type IntentOptional Attributes Name
real(kind=dp) :: ARR(NBASIS,2)
integer :: BRR(NBASIS)
real(kind=dp) :: HFE(NBASIS)
real(kind=dp) :: HFBASIS(NBASIS,NBASIS)
integer :: NBASIS
integer :: FDET(NEL)
integer :: NEL

private subroutine Write_HEMatrix(CHAR, M, N, A)

Arguments

Type IntentOptional Attributes Name
character(len=*) :: CHAR
integer :: M
integer :: N
real(kind=dp) :: A(M,N)