frsblk_mod Module


Uses


Contents

Subroutines


Subroutines

public subroutine NECI_FRSBLKH(M, ICMAX, N, H, LAB, V0, VS, NKRY, NKRY1, NBLOCK, NROW, LSCR, LISCR, A, W, V, AM, BM, T, WT, SCR, ISCR, INDEX, NCYCLE, B2LIMIT, PRINTOUT, TLargest, tDie)

Arguments

Type IntentOptional Attributes Name
integer :: M
integer :: ICMAX
integer :: N
real(kind=dp) :: H(M,ICMAX)
integer :: LAB(M,ICMAX)
real(kind=dp) :: V0(M,N)
real(kind=dp) :: VS(M,N)
integer :: NKRY
integer :: NKRY1
integer :: NBLOCK
integer :: NROW(M)
integer :: LSCR
integer :: LISCR
real(kind=dp) :: A(N,N)
real(kind=dp) :: W(N)
real(kind=dp) :: V(M*NBLOCK*NKRY1)
real(kind=dp) :: AM(NBLOCK*NBLOCK*NKRY1)
real(kind=dp) :: BM(NBLOCK*NBLOCK*NKRY)
real(kind=dp) :: T(3*NBLOCK*NKRY*NBLOCK*NKRY)
real(kind=dp) :: WT(NBLOCK*NKRY)
real(kind=dp) :: SCR(LSCR)
integer :: ISCR(LISCR)
integer :: INDEX(N)
integer :: NCYCLE
real(kind=dp) :: B2LIMIT
logical :: PRINTOUT
logical :: TLargest
logical :: tDie

private subroutine NECI_FRSBLK(M, N, NKRY, NBLOCK, V0, VS, A, V, AM, BM, T, W, WT, INDEX, SCR, LSCR, ISCR, LISCR, NDIAG, B2LIMIT, H, ICMAX, LAB, NROW, NCYCLE, PRINTOUT, TLargest, tDie2, tFail)

Arguments

Type IntentOptional Attributes Name
integer :: M
integer :: N
integer :: NKRY
integer :: NBLOCK
real(kind=dp) :: V0(M,N)
real(kind=dp) :: VS(M,N)
real(kind=dp) :: A(N,N)
real(kind=dp) :: V(M*NBLOCK*(NKRY+1))
real(kind=dp) :: AM(NBLOCK*NBLOCK*(NKRY+1))
real(kind=dp) :: BM(NBLOCK*NBLOCK*NKRY)
real(kind=dp) :: T(3*NBLOCK*NKRY*NBLOCK*NKRY)
real(kind=dp) :: W(N)
real(kind=dp) :: WT(NBLOCK*NKRY)
integer :: INDEX(N)
real(kind=dp) :: SCR(LSCR)
integer :: LSCR
integer :: ISCR(LISCR)
integer :: LISCR
integer :: NDIAG
real(kind=dp) :: B2LIMIT
real(kind=dp) :: H(*)
integer :: ICMAX
integer :: LAB(M,ICMAX)
integer :: NROW(M)
integer :: NCYCLE
logical :: PRINTOUT
logical :: TLargest
logical :: tDie2
logical :: tFail

private subroutine NECI_MGS(M, N, A, LDA, R, LDR, tDie2, tfail)

Arguments

Type IntentOptional Attributes Name
integer :: M
integer :: N
real(kind=dp) :: A(LDA,*)
integer :: LDA
real(kind=dp) :: R(LDR,*)
integer :: LDR
logical :: tDie2
logical :: tfail

private subroutine NECI_SETUP_MATRIX(M, N, A, TSYM)

Arguments

Type IntentOptional Attributes Name
integer :: M
integer :: N
real(kind=dp) :: A(M,N)
logical :: TSYM

public subroutine NECI_WRITE_MATRIX(CHAR, M, N, A)

Arguments

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

private subroutine NECI_PUTTMAT(CHAR, T, M, N, A, MA, NA, IBEG, JBEG)

Arguments

Type IntentOptional Attributes Name
character(len=1) :: CHAR
real(kind=dp) :: T(M,N)
integer :: M
integer :: N
real(kind=dp) :: A(MA,NA)
integer :: MA
integer :: NA
integer :: IBEG
integer :: JBEG

private subroutine NECI_REORDER(M, N, W, A)

Arguments

Type IntentOptional Attributes Name
integer :: M
integer :: N
real(kind=dp) :: W(N)
real(kind=dp) :: A(M,N)

private subroutine NECI_KRYREF(M, N, NKRY, NCONV, V0, V, AM, BM, T, LDT, WT, LDWT, H, SCR, LSCR, ISCR, LISCR, NHPSI, LAB, NROW, TLargest, tDie2, tFail)

Arguments

Type IntentOptional Attributes Name
integer :: M
integer :: N
integer :: NKRY
integer :: NCONV
real(kind=dp) :: V0(M,*)
real(kind=dp) :: V(M,N,NKRY+1)
real(kind=dp) :: AM(N,N,NKRY+1)
real(kind=dp) :: BM(N,N,NKRY)
real(kind=dp) :: T(LDT)
integer :: LDT
real(kind=dp) :: WT(LDWT)
integer :: LDWT
real(kind=dp) :: H(*)
real(kind=dp) :: SCR(LSCR)
integer :: LSCR
integer :: ISCR(LISCR)
integer :: LISCR
integer :: NHPSI
integer :: LAB(M,*)
integer :: NROW(M)
logical :: TLargest
logical :: tDie2
logical :: tFail

private subroutine NECI_PRPKRV(M, N, NKRY, NCONV, VCONV, V0, VS, V, AM, BM, H, W, SCR, LSCR, NHPSI, LAB, NROW, TLargest, tDie2, tFail)

Arguments

Type IntentOptional Attributes Name
integer :: M
integer :: N
integer :: NKRY
integer :: NCONV
real(kind=dp) :: VCONV(M,*)
real(kind=dp) :: V0(M,N)
real(kind=dp) :: VS(M,N)
real(kind=dp) :: V(M,N,NKRY+1)
real(kind=dp) :: AM(N,N,NKRY+1)
real(kind=dp) :: BM(N,N,NKRY)
real(kind=dp) :: H(*)
real(kind=dp) :: W(N)
real(kind=dp) :: SCR(LSCR)
integer :: LSCR
integer :: NHPSI
integer :: LAB(M,*)
integer :: NROW(M)
logical :: TLargest
logical :: tDie2
logical :: tFail

private subroutine NECI_MY_GSORTHO(M, C0, N0, CP, NP, SMAT, tDie2, tFail)

Arguments

Type IntentOptional Attributes Name
integer :: M
real(kind=dp) :: C0(M,*)
integer :: N0
real(kind=dp) :: CP(M,*)
integer :: NP
real(kind=dp) :: SMAT(NP,*)
logical :: tDie2
logical :: tFail

private subroutine NECI_PUTTAB(N, KD, A, SCR, LSCR)

Arguments

Type IntentOptional Attributes Name
integer :: N
integer :: KD
real(kind=dp) :: A(N,N)
real(kind=dp) :: SCR(LSCR)
integer :: LSCR

private subroutine NECI_HPSI(M, N, H, V0, VS)

Arguments

Type IntentOptional Attributes Name
integer :: M
integer :: N
real(kind=dp) :: H(M,M)
real(kind=dp) :: V0(M,N)
real(kind=dp) :: VS(M,N)

private subroutine NECI_OVLAP(M, N, A, V0, VS)

Arguments

Type IntentOptional Attributes Name
integer :: M
integer :: N
real(kind=dp) :: A(N,N)
real(kind=dp) :: V0(M,N)
real(kind=dp) :: VS(M,N)

private subroutine NECI_RSDBLK(CHAR, M, N, V1, A, V2)

Arguments

Type IntentOptional Attributes Name
character(len=1) :: CHAR
integer :: M
integer :: N
real(kind=dp) :: V1(M,N)
real(kind=dp) :: A(N,N)
real(kind=dp) :: V2(M,N)

private subroutine NECI_ROTATE(M, N, V0, A, SCR, LSCR)

Arguments

Type IntentOptional Attributes Name
integer :: M
integer :: N
real(kind=dp) :: V0(M,N)
real(kind=dp) :: A(N,N)
real(kind=dp) :: SCR(LSCR)
integer :: LSCR

private subroutine NECI_JACOBI(M, N, T, WT, SCR, LSCR, ISCR, LISCR, IFAIL)

Arguments

Type IntentOptional Attributes Name
integer :: M
integer :: N
real(kind=dp) :: T(M,M,*)
real(kind=dp) :: WT(*)
real(kind=dp) :: SCR(LSCR)
integer :: LSCR
integer :: ISCR(LISCR)
integer :: LISCR
integer :: IFAIL(*)

private subroutine NECI_BANDM(IN, N, T, WT, SCR, LSCR, ISCR, LISCR, IFAIL)

Arguments

Type IntentOptional Attributes Name
integer :: IN
integer :: N
real(kind=dp) :: T(IN,IN,*)
real(kind=dp) :: WT(IN)
real(kind=dp) :: SCR(LSCR)
integer :: LSCR
integer :: ISCR(LISCR)
integer :: LISCR
integer :: IFAIL(*)

private subroutine NECI_PRJCNV(M, NP, N0, V0, V, SMAT)

Arguments

Type IntentOptional Attributes Name
integer :: M
integer :: NP
integer :: N0
real(kind=dp) :: V0(M,*)
real(kind=dp) :: V(M,NP)
real(kind=dp) :: SMAT(N0,*)

private subroutine NECI_RGS(M, N, CP, LDCP, SMAT, tDie2, tFail)

Arguments

Type IntentOptional Attributes Name
integer :: M
integer :: N
real(kind=dp) :: CP(LDCP,N)
integer :: LDCP
real(kind=dp) :: SMAT(N,N)
logical :: tDie2
logical :: tFail

private subroutine NECI_UINV(UPLO, SMAT, LDA, N, tDie2, tFail)

Arguments

Type IntentOptional Attributes Name
character(len=1) :: UPLO
real(kind=dp) :: SMAT(LDA,N)
integer :: LDA
integer :: N
logical :: tDie2
logical :: tFail