quantum-espresso/Modules/linpack.f90

252 lines
7.0 KiB
Fortran

! Slightly modified version of LINPACK routines zgefa and zgedi
SUBROUTINE ZGEFA(A,LDA,N,IPVT,INFO)
USE kinds, ONLY : DP
INTEGER LDA,N,IPVT(*),INFO
COMPLEX(DP) A(LDA,*)
!
! ZGEFA FACTORS A COMPLEX(DP) MATRIX BY GAUSSIAN ELIMINATION.
!
! ZGEFA IS USUALLY CALLED BY ZGECO, BUT IT CAN BE CALLED
! DIRECTLY WITH A SAVING IN TIME IF RCOND IS NOT NEEDED.
! (TIME FOR ZGECO) = (1 + 9/N)*(TIME FOR ZGEFA) .
!
! ON ENTRY
!
! A COMPLEX(DP)(LDA, N)
! THE MATRIX TO BE FACTORED.
!
! LDA INTEGER
! THE LEADING DIMENSION OF THE ARRAY A .
!
! N INTEGER
! THE ORDER OF THE MATRIX A .
!
! ON RETURN
!
! A AN UPPER TRIANGULAR MATRIX AND THE MULTIPLIERS
! WHICH WERE USED TO OBTAIN IT.
! THE FACTORIZATION CAN BE WRITTEN A = L*U WHERE
! L IS A PRODUCT OF PERMUTATION AND UNIT LOWER
! TRIANGULAR MATRICES AND U IS UPPER TRIANGULAR.
!
! IPVT INTEGER(N)
! AN INTEGER VECTOR OF PIVOT INDICES.
!
! INFO INTEGER
! = 0 NORMAL VALUE.
! = K IF U(K,K) .EQ. 0.0 . THIS IS NOT AN ERROR
! CONDITION FOR THIS SUBROUTINE, BUT IT DOES
! INDICATE THAT ZGESL OR ZGEDI WILL DIVIDE BY ZERO
! IF CALLED. USE RCOND IN ZGECO FOR A RELIABLE
! INDICATION OF SINGULARITY.
!
! LINPACK. THIS VERSION DATED 08/14/78 .
! CLEVE MOLER, UNIVERSITY OF NEW MEXICO, ARGONNE NATIONAL LAB.
!
! SUBROUTINES AND FUNCTIONS
!
! BLAS ZAXPY,ZSCAL,IZAMAX
! FORTRAN DABS
!
! INTERNAL VARIABLES
!
COMPLEX(DP) T
INTEGER IZAMAX,J,K,KP1,L,NM1
!
COMPLEX(DP) ZDUM
REAL(DP) CABS1
REAL(DP) REAL,AIMAG
COMPLEX(DP) ZDUMR,ZDUMI
REAL(ZDUMR) = ZDUMR
AIMAG(ZDUMI) = (0.0D0,-1.0D0)*ZDUMI
CABS1(ZDUM) = DABS(REAL(ZDUM)) + DABS(AIMAG(ZDUM))
!
! GAUSSIAN ELIMINATION WITH PARTIAL PIVOTING
!
INFO = 0
NM1 = N - 1
IF (NM1 .LT. 1) GO TO 70
DO 60 K = 1, NM1
KP1 = K + 1
!
! FIND L = PIVOT INDEX
!
L = IZAMAX(N-K+1,A(K,K),1) + K - 1
IPVT(K) = L
!
! ZERO PIVOT IMPLIES THIS COLUMN ALREADY TRIANGULARIZED
!
IF (CABS1(A(L,K)) .EQ. 0.0D0) GO TO 40
!
! INTERCHANGE IF NECESSARY
!
IF (L .EQ. K) GO TO 10
T = A(L,K)
A(L,K) = A(K,K)
A(K,K) = T
10 CONTINUE
!
! COMPUTE MULTIPLIERS
!
T = -(1.0D0,0.0D0)/A(K,K)
CALL ZSCAL(N-K,T,A(K+1,K),1)
!
! ROW ELIMINATION WITH COLUMN INDEXING
!
DO 30 J = KP1, N
T = A(L,J)
IF (L .EQ. K) GO TO 20
A(L,J) = A(K,J)
A(K,J) = T
20 CONTINUE
CALL ZAXPY(N-K,T,A(K+1,K),1,A(K+1,J),1)
30 CONTINUE
GO TO 50
40 CONTINUE
INFO = K
50 CONTINUE
60 CONTINUE
70 CONTINUE
IPVT(N) = N
IF (CABS1(A(N,N)) .EQ. 0.0D0) INFO = N
RETURN
END SUBROUTINE ZGEFA
SUBROUTINE ZGEDI(A,LDA,N,IPVT,DET,WORK,JOB)
USE kinds, ONLY : DP
INTEGER LDA,N,IPVT(*),JOB
COMPLEX(DP) A(LDA,*),DET(2),WORK(*)
!
! ZGEDI COMPUTES THE DETERMINANT AND INVERSE OF A MATRIX
! USING THE FACTORS COMPUTED BY ZGECO OR ZGEFA.
!
! ON ENTRY
!
! A COMPLEX(DP)(LDA, N)
! THE OUTPUT FROM ZGECO OR ZGEFA.
!
! LDA INTEGER
! THE LEADING DIMENSION OF THE ARRAY A .
!
! N INTEGER
! THE ORDER OF THE MATRIX A .
!
! IPVT INTEGER(N)
! THE PIVOT VECTOR FROM ZGECO OR ZGEFA.
!
! WORK COMPLEX(DP)(N)
! WORK VECTOR. CONTENTS DESTROYED.
!
! JOB INTEGER
! = 11 BOTH DETERMINANT AND INVERSE.
! = 01 INVERSE ONLY.
! = 10 DETERMINANT ONLY.
!
! ON RETURN
!
! A INVERSE OF ORIGINAL MATRIX IF REQUESTED.
! OTHERWISE UNCHANGED.
!
! DET COMPLEX(DP)(2)
! DETERMINANT OF ORIGINAL MATRIX IF REQUESTED.
! OTHERWISE NOT REFERENCED.
! DETERMINANT = DET(1) * 10.0**DET(2)
! WITH 1.0 .LE. CABS1(DET(1)) .LT. 10.0
! OR DET(1) .EQ. 0.0 .
!
! ERROR CONDITION
!
! A DIVISION BY ZERO WILL OCCUR IF THE INPUT FACTOR CONTAINS
! A ZERO ON THE DIAGONAL AND THE INVERSE IS REQUESTED.
! IT WILL NOT OCCUR IF THE SUBROUTINES ARE CALLED CORRECTLY
! AND IF ZGECO HAS SET RCOND .GT. 0.0 OR ZGEFA HAS SET
! INFO .EQ. 0 .
!
! LINPACK. THIS VERSION DATED 08/14/78 .
! CLEVE MOLER, UNIVERSITY OF NEW MEXICO, ARGONNE NATIONAL LAB.
!
! SUBROUTINES AND FUNCTIONS
!
! BLAS ZAXPY,ZSCAL,ZSWAP
! FORTRAN DABS,CMPLX,MOD
!
! INTERNAL VARIABLES
!
COMPLEX(DP) T
REAL(DP) TEN
INTEGER I,J,K,KB,KP1,L,NM1
!
COMPLEX(DP) ZDUM
REAL(DP) CABS1
REAL(DP) REAL,AIMAG
COMPLEX(DP) ZDUMR,ZDUMI
REAL(ZDUMR) = ZDUMR
AIMAG(ZDUMI) = (0.0D0,-1.0D0)*ZDUMI
CABS1(ZDUM) = DABS(REAL(ZDUM)) + DABS(AIMAG(ZDUM))
!
! COMPUTE DETERMINANT
!
IF (JOB/10 .EQ. 0) GO TO 70
DET(1) = (1.0D0,0.0D0)
DET(2) = (0.0D0,0.0D0)
TEN = 10.0D0
DO 50 I = 1, N
IF (IPVT(I) .NE. I) DET(1) = -DET(1)
DET(1) = A(I,I)*DET(1)
! ...EXIT
IF (CABS1(DET(1)) .EQ. 0.0D0) GO TO 60
10 IF (CABS1(DET(1)) .GE. 1.0D0) GO TO 20
DET(1) = CMPLX(TEN,0.0D0,KIND=dp)*DET(1)
DET(2) = DET(2) - (1.0D0,0.0D0)
GO TO 10
20 CONTINUE
30 IF (CABS1(DET(1)) .LT. TEN) GO TO 40
DET(1) = DET(1)/CMPLX(TEN,0.0D0,KIND=dp)
DET(2) = DET(2) + (1.0D0,0.0D0)
GO TO 30
40 CONTINUE
50 CONTINUE
60 CONTINUE
70 CONTINUE
!
! COMPUTE INVERSE(U)
!
IF (MOD(JOB,10) .EQ. 0) GO TO 150
DO 100 K = 1, N
A(K,K) = (1.0D0,0.0D0)/A(K,K)
T = -A(K,K)
CALL ZSCAL(K-1,T,A(1,K),1)
KP1 = K + 1
IF (N .LT. KP1) GO TO 90
DO 80 J = KP1, N
T = A(K,J)
A(K,J) = (0.0D0,0.0D0)
CALL ZAXPY(K,T,A(1,K),1,A(1,J),1)
80 CONTINUE
90 CONTINUE
100 CONTINUE
!
! FORM INVERSE(U)*INVERSE(L)
!
NM1 = N - 1
IF (NM1 .LT. 1) GO TO 140
DO 130 KB = 1, NM1
K = N - KB
KP1 = K + 1
DO 110 I = KP1, N
WORK(I) = A(I,K)
A(I,K) = (0.0D0,0.0D0)
110 CONTINUE
DO 120 J = KP1, N
T = WORK(J)
CALL ZAXPY(N,T,A(1,J),1,A(1,K),1)
120 CONTINUE
L = IPVT(K)
IF (L .NE. K) CALL ZSWAP(N,A(1,K),1,A(1,L),1)
130 CONTINUE
140 CONTINUE
150 CONTINUE
RETURN
END SUBROUTINE ZGEDI