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oneparticlejj.f90
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oneparticlejj.f90
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SUBROUTINE ONEPARTICLEJJ(KA,IOPAR,JA,JB,IA1,IA2,VSHELL)
!*******************************************************************
! The main program for evaluating the reduced matrix elements of *
! a one particle operator for configurations in jj-coupling. *
! *
! This restructured package uses the CONTAINS keyword to group *
! related subroutines together into self-contained blocks, *
! rather than relying on calls to subroutines in separate files. *
! The ultimate aim is to reduce the size and complexity of the *
! "librang90" library. *
! *
! Call(s) to: [LIB92]: CFP, FIXJ, GENSUM, ICHOP, IROW1, ISPAR, *
! ITJPO, ITRIG, SETQNA, VIJOUT. *
! [NJGRAF]: NJGRAF. *
! *
! Transform to fortran 90/95 by G. Gaigalas December 2012 *
! The last modification made by G. Gaigalas October 2017 *
! Restructured by A. Senchuk September 2019 *
! *
!*******************************************************************
!
!-----------------------------------------------
! M o d u l e s
!-----------------------------------------------
USE vast_kind_param, ONLY: DOUBLE
USE parameter_def, ONLY: NNNW
USE CONS_C
USE m_C
USE orb_C, ONLY: NW, NAK
USE dumx_C, ONLY: JLIS, JC1S, JC2S
USE trk_C
!-----------------------------------------------
! I n t e r f a c e B l o c k s
!-----------------------------------------------
USE itrig_I
USE ichkq1_I
USE ichop_I
USE ispar_I
USE itjpo_I
USE setqna_I
USE recop00_I
USE recop1_I
USE recop2_I
USE wj1_I
USE c0t5s_I
USE rmeajj_I
IMPLICIT NONE
!-----------------------------------------------
! D u m m y A r g u m e n t s
!-----------------------------------------------
INTEGER, INTENT(IN) :: KA,IOPAR,JA,JB
INTEGER, INTENT(OUT) :: IA1,IA2
REAL(DOUBLE), INTENT(OUT) :: VSHELL(NNNW)
! DIMENSION VSHELL(NNNW)
! DIMENSION IS(2),KS(2)
!-----------------------------------------------
! L o c a l V a r i a b l e s
!-----------------------------------------------
INTEGER :: KK,IJ,IDQ,JA1,JA2,JW,NDQ,NS,ISH,I,II,I1,IM, &
KS1,KS2,NX,NPEELM
INTEGER, DIMENSION(2) :: IS,KS
REAL(DOUBLE) :: TCOEFF
!-----------------------------------------------
IA1 = 0
KK = KA+KA+1
IF(ITRIG(ITJPO(JA),ITJPO(JB),KK).EQ.0)RETURN
IF((IOPAR.NE.0).AND.(ISPAR(JA)*ISPAR(JB)*IOPAR.NE.1))RETURN
IF(ICHKQ1(JA,JB).EQ.0)RETURN
!
CALL SETQNA (JA,JB)
!
DO IJ = 1,NW
VSHELL(IJ) = ZERO
END DO
!
! Analyse peel shell interactions
IDQ = 0
JA1 = 0
JA2 = 0
IF (NPEEL .NE. 0) THEN
DO JW = 1,NPEEL
IJ = JLIST(JW)
NDQ = NQ1(IJ)-NQ2(IJ)
IF (ABS (NDQ) .GT. 1) RETURN
IF (NDQ .GT. 0) THEN
JA1 = JW
IDQ = IDQ+1
ELSEIF (NDQ .LT. 0) THEN
JA2 = JW
IDQ = IDQ+1
ENDIF
END DO
IF (IDQ .GT. 2) RETURN
!
! Evaluate the array VSHELL
!
! Then there are two possibilities IDQ = 0 or IDQ = 2
! if IDQ = 0, then loop over all shells by index ISH
! if IDQ = 2, then one orbital fixed on each side
NS = NPEEL
ENDIF
IF (IDQ .EQ. 2) GOTO 19
!
! Loop over shells when IDQ = 0
ISH = 0
IF (NPEEL .EQ. 0) GOTO 9
DO I = 1,NPEEL
JLIS(I) = JLIST(I)
END DO
IF (NPEEL .EQ. 1) GOTO 9
NPEELM = NPEEL-1
DO I = 1,NPEELM
JC1S(I) = JJC1(I)
JC2S(I) = JJC2(I)
END DO
!
! If ISH .GT. NW, then loop is over and return
9 ISH = ISH+1
IF (ISH .GT. NW) RETURN
IF (ICHOP (ISH,JA) .EQ. -1) GOTO 9
IF (ICHOP (ISH,JA) .EQ. 0) GOTO 16
!
! Case one --- the ISH-th shell is in the core or in the peel and
! closed for both sides
I = 1
IF (NPEEL.EQ.0) GOTO 15
DO I = 1,NPEEL
IJ = JLIST(I)
IF (ISH .LT. IJ) GOTO 11
END DO
I = NPEEL+1
GOTO 13
11 IM = NPEEL-I+1
DO II = 1,IM
JLIST(NPEEL+2-II) = JLIST(NPEEL+1-II)
IF (NPEEL.EQ.II) GOTO 13
JJC1(NPEEL+1-II) = JJC1(NPEEL-II)
JJC2(NPEEL+1-II) = JJC2(NPEEL-II)
END DO
13 CONTINUE
IF (I .LT. 3) GOTO 14
JJC1(I-1) = JJC1(I-2)
JJC2(I-1) = JJC2(I-2)
GOTO 15
14 I1 = JLIST(1)
JJC1(1) = JJQ1(3,I1)
JJC2(1) = JJQ2(3,I1)
15 JLIST(I) = ISH
JA1 = I
JA2 = I
NS = NPEEL+1
GOTO 19
!
! Case two --- the ISH-th shell is in the peel and open for either
! side
16 NS = NPEEL
DO JW = 1,NPEEL
NX = ISH-JLIST(JW)
IF (NX.EQ.0) GOTO 18
END DO
18 JA1 = JW
JA2 = JW
!
! Main computation
!
! JA1, JA2 are the indices of interacting shells in JLIST
! IA1, IA2 are the indices of interacting shells in NW
19 IA1 = JLIST(JA1)
IA2 = JLIST(JA2)
KS1 = 2*ABS (NAK(IA1))
KS2 = 2*ABS (NAK(IA2))
!
! Check triangular condition for the active shells
IF (ITRIG (KS1,KS2,KK).EQ.1) GOTO 99
IF (IDQ .EQ. 2) RETURN
GOTO 100
!
! Set tables of quantum numbers of non-interacting spectator shells
99 CONTINUE
IF (IDQ .EQ. 0) THEN
!GG
!GG Cia orginalioje programoje yra klaida
!GG
!GG IF(JA .EQ. JB) THEN
CALL ONEPARTICLEJJ1(NS,KA,JA,JB,JA1,JA2,TCOEFF)
!GG CALL ONESCALAR1(NS,JA,JB,JA1,JA2,TCOEFF)
!GG ELSE
!GG TCOEFF = 0.0D 00
!GG END IF
ELSE IF (IDQ .EQ. 2) THEN
!
! IDQ = 2 Case
!
! Permutation factor for IDQ = 2
CALL ONEPARTICLEJJ2(NS,KA,JA1,JA2,TCOEFF)
!GG CALL ONESCALAR2(JA,JB,JA1,JA2,TCOEFF)
VSHELL(1) = TCOEFF
RETURN
END IF
!
! End of loop over parent states
!
!
! IDQ = 0 CASE
VSHELL(ISH) = TCOEFF
!
! Loop over all shells when IDQ = 0
100 CONTINUE
IF (NPEEL .EQ. 0) GOTO 9
DO I = 1,NPEEL
JLIST(I) = JLIS(I)
END DO
IF (NPEEL .EQ. 1) GOTO 9
NPEELM = NPEEL-1
DO I = 1,NPEELM
JJC1(I) = JC1S(I)
JJC2(I) = JC2S(I)
END DO
GOTO 9
RETURN
CONTAINS
SUBROUTINE ONEPARTICLEJJ1(NS,KA,JJA,JJB,JA,JB,COEFF)
!*******************************************************************
! -------------- SECTION METWO SUBPROGRAM 03 ------------- *
! *
! THIS PACKAGE DETERMINES THE VALUES OF MATRIX ELEMENTS *
! OF ONE PARTICLE OPERATOR IN CASE : N'1 = N1 *
! N'2 = N2 *
! *
! SUBROUTINE CALLED: *
! *
! Written by G. Gaigalas *
! Transform to fortran 90/95 by G. Gaigalas December 2012 *
! The last modification made by G. Gaigalas October 2017 *
! Restructured by A. Senchuk September 2019 *
! *
!*******************************************************************
!
IMPLICIT NONE
!-----------------------------------------------
! D u m m y A r g u m e n t s
!-----------------------------------------------
INTEGER, INTENT(IN) :: NS,KA,JJA,JJB,JA,JB
REAL(DOUBLE), INTENT(OUT) :: COEFF
!-----------------------------------------------
! L o c a l V a r i a b l e s
!-----------------------------------------------
INTEGER :: IAT
REAL(DOUBLE) :: REC,WJ,QM1,QM2
!-----------------------------------------------
!
! THE CASE 11 + -
!
COEFF=ZERO
IF(JA == JB) THEN
IF(JJA /= JJB) THEN
CALL RECOP00(NS,JA,JA,KA,IAT)
IF(IAT == 0)RETURN
END IF
CALL RECOP1(NS,JA,KA,0,IAT,REC)
IF(IAT == 0)RETURN
CALL PERKO2(JA,JA,JA,JA,1)
QM1=HALF
QM2=-HALF
CALL WJ1(IK1,BK1,ID1,BD1,KA,QM1,QM2,WJ)
IF(DABS(WJ) > EPS) THEN
CALL RECOP1(NS,JA,KA,1,IAT,REC)
COEFF=WJ*REC*DSQRT(DBLE(ID1(3)+1))/DSQRT(DBLE(2*KA+1))
COEFF=-COEFF
END IF
END IF
RETURN
END SUBROUTINE ONEPARTICLEJJ1
!
!#################################################################
!
SUBROUTINE ONEPARTICLEJJ2(NS,KA,JA,JB,COEFF)
!*******************************************************************
! -------------- SECTION METWO SUBPROGRAM 03 ------------- *
! *
! THIS PACKAGE DETERMINES THE VALUES OF MATRIX ELEMENTS *
! OF ONE PARTICLE OPERATOR IN CASE : N'1 = N1 +- 1 *
! N'2 = N2 -+ 1 *
! *
! SUBROUTINE CALLED: *
! *
! Written by G. Gaigalas *
! Transform to fortran 90/95 by G. Gaigalas December 2012 *
! The last modification made by G. Gaigalas October 2017 *
! Restructured by A. Senchuk September 2019 *
! *
!*******************************************************************
!
IMPLICIT NONE
!-----------------------------------------------
! D u m m y A r g u m e n t s
!-----------------------------------------------
INTEGER, INTENT(IN) :: NS,KA,JA,JB
REAL(DOUBLE), INTENT(OUT) :: COEFF
!-----------------------------------------------
! L o c a l V a r i a b l e s
!-----------------------------------------------
INTEGER :: I,IA,IB,IAT,IJ,IFAZ,IQMM1,IQMM2,JIBKS1,JIB, &
KS1,KS2
REAL(DOUBLE) :: REC,A1,A2,A3,S1,S2,QM1,QM2
!-----------------------------------------------
!
! THE CASE 12 + -
!
COEFF=ZERO
IA=MIN0(JA,JB)
IB=MAX0(JA,JB)
CALL RECOP00(NS,IA,IB,KA,IAT)
IF(IAT == 0)RETURN
IJ=JLIST(IA)
KS1=(IABS(NAK(IJ))*2)-1
IJ=JLIST(IB)
KS2=(IABS(NAK(IJ))*2)-1
CALL RECOP2(NS,IA,IB,KS1,KS2,KA,0,IAT,REC)
IF(IAT == 0)RETURN
CALL PERKO2(JA,JB,JA,JA,2)
QM1=HALF
QM2=-HALF
IQMM1=QM1+QM1+TENTH*QM1
IF(IK1(4) /= (ID1(4)+IQMM1)) RETURN
IQMM2=QM2+QM2+TENTH*QM2
IF(IK2(4) /= (ID2(4)+IQMM2)) RETURN
CALL C0T5S(BD1(1),BD1(3),QM1,BK1(1),BK1(3),A2)
IF(DABS(A2) < EPS) RETURN
CALL C0T5S(BD2(1),BD2(3),QM2,BK2(1),BK2(3),A3)
IF(DABS(A3) < EPS) RETURN
CALL RMEAJJ(IK1(3),IK1(1),IK1(7),IK1(6),ID1(1),ID1(7),ID1(6),S1)
IF(DABS(S1) < EPS) RETURN
CALL RMEAJJ(IK2(3),IK2(1),IK2(7),IK2(6),ID2(1),ID2(7),ID2(6),S2)
IF(DABS(S2) < EPS) RETURN
A1=S1*S2*A2*A3
CALL RECOP2(NS,IA,IB,KS1,KS2,KA,1,IAT,REC)
COEFF=A1*REC/DSQRT(DBLE((2*KA+1)*(IK1(7)+1)*(IK2(7)+1)))
JIB=IB-1
IFAZ=0
DO I=IA,JIB
IJ=JLIST(I)
IFAZ=IFAZ+NQ1(IJ)
END DO
IFAZ=IFAZ+1
IF(MOD(IFAZ,2) /= 0)COEFF=-COEFF
IF(IA.NE.JA) THEN
IFAZ = IK1(3)+IK2(3)-2*KA+2
IF(MOD(IFAZ,4) /= 0)COEFF=-COEFF
ENDIF
COEFF=-COEFF*SQRT(DBLE(ID1(3)+1))
RETURN
END SUBROUTINE ONEPARTICLEJJ2
END SUBROUTINE ONEPARTICLEJJ