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rkco_gg.f90
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3070 lines (3062 loc) · 105 KB
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SUBROUTINE RKCO_GG (JA,JB,CORD,INCOR,ICOLBREI)
!***********************************************************************
! Configurations JA, JB. Analyse the tables of quantum numbers set *
! in the COMMON blocks M0 , M1, M2, M3 to determine all possible *
! sets of interacting orbitals which give a non-vanishing Coulomb *
! matrix element, and initiates the calculation of coefficients. *
! The following conventions are in force: (1) labels 1, 2 refer to *
! left, right sides of matrix element respectively; (2) pointers *
! JA1, JB1, JA2, JB2 point to the JLIST array of active orbitals; *
! IA1, IB1, IA2, IB2 point to the complete list of orbitals. *
! *
! Call(s) to: [LIB92]: COR, CORD, ISPAR, ITJPO, SETQNA, VIJOUT. *
! *
! Rewrite by G. Gaigalas *
! Transform to fortran 90/95 by G. Gaigalas December 2012 *
! The last modification made by G. Gaigalas October 2017 *
! *
!***********************************************************************
!
!-----------------------------------------------
! M o d u l e s
!-----------------------------------------------
USE vast_kind_param, ONLY: DOUBLE
USE m_C
USE orb_C
USE dumx_C
USE CONS_C, ONLY: ZERO, HALF, EPS
USE trk_C
!
!-----------------------------------------------
! I n t e r f a c e B l o c k s
!-----------------------------------------------
! USE cord_I
USE itjpo_I
USE ispar_I
USE ichkq2_I
USE setqna_I
USE reco_I
USE reco2_I
USE perko2_I
USE itrig_I
USE itrexg_I
USE ixjtik_I
USE snrc_I
USE speak_I
USE coulom_I
USE ww1_I
USE sixj_I
USE cxk_I
USE talk_I
USE gg1122_I
USE gg1112_I
USE eile_I
USE rec3_I
USE jfaze_I
USE gg1233_I
USE reco4_I
USE gg1234_I
IMPLICIT NONE
!-----------------------------------------------
! D u m m y A r g u m e n t s
!-----------------------------------------------
! EXTERNAL CORD
INTEGER, INTENT(IN) :: JA,JB,INCOR,ICOLBREI
!-----------------------------------------------
! L o c a l V a r i a b l e s
!-----------------------------------------------
INTEGER :: I,IB1,IB2,IDQ,IDQG,II,I1,IJ,IJW,IM,IPCA,IT1,IT2, &
JA1,JB1,JA2,JB2,J,JW,JT1,JT2,JT3,NDQ, &
KLAST,KW,KWA,K1,KW1,KW2,NPEELM
!-----------------------------------------------
!
! The Hamiltonian is an even scalar operator
IF (ITJPO (JA) .NE. ITJPO (JB)) RETURN
IF (ISPAR (JA) .NE. ISPAR (JB)) RETURN
IF (ICHKQ2(JA,JB) .EQ. 0) RETURN
CALL SETQNA (JA,JB)
!
! 1.0 Analyse peel shell interactions
!
! 1.1 Analyse electron distribution in peel. (The full procedure is
! needed only if the number of peel orbitals NPEEL .GE. 2)
IF (NW .LT. 1) THEN
PRINT *, 'RKCO_GG: No subshells.'
STOP
ENDIF
IF (NPEEL .EQ. 0) GOTO 48
IF (NPEEL .EQ. 1) GOTO 43
!
! Find differences in occupations, NDQ, for each peel orbital in
! turn and use to set up labels of active orbitals maintaining the
! convention JA1 .LE. JB1, JA2 .LE. JB2.
IDQ = 0
JA1 = 0
JB1 = 0
JA2 = 0
JB2 = 0
IDQG = 0
DO JW = 1,NPEEL
J = JLIST(JW)
NDQ = NQ1(J) - NQ2(J)
IF (IABS (NDQ) .GT. 2) RETURN
IF (NDQ .LT. 0) THEN
IF (NDQ+1 .GT. 0) THEN
CYCLE
ELSE IF (NDQ+1 .EQ. 0) THEN
IF (JA2 .GT. 0) THEN
JB2 = JW
ELSE
JA2 = JW
END IF
IDQ = IDQ+1
IDQG=1+IDQG
ELSE IF (NDQ+1 .LT. 0) THEN
JA2 = JW
IDQ = IDQ+2
IDQG=20+IDQG
END IF
ELSE
IF (NDQ-1 .GT. 0) THEN
JA1 = JW
IDQ = IDQ+2
IDQG=20+IDQG
CYCLE
ELSE IF (NDQ-1 .EQ. 0) THEN
IF (JA1 .GT. 0) THEN
JB1 = JW
ELSE
JA1 = JW
END IF
IDQ = IDQ+1
IDQG=1+IDQG
CYCLE
ELSE
CYCLE
END IF
END IF
END DO
!
! 1.2 Calculate coefficients for all possible sets of active shells.
!
! There are 4 cases, depending on the value of IDQ, the sum of the
! absolute differences NDQ:
!
! 1.2.1 IDQ .GT. 4: matrix element null
IF (IDQ .GT. 4) RETURN
IF (IDQ .EQ. 4) THEN
!
! 1.2.2 IDQ .EQ. 4: matrix element uniquely defined
IF (JB1 .EQ. 0) THEN
JB1 = JA1
END IF
IF (JB2 .EQ. 0) THEN
JB2 = JA2
END IF
CONTINUE
IF(IDQG.NE.40) THEN
IF(IDQG.NE.22) THEN
!
! TARP KONFIGURACIJU
! KAI N'1=N1+-1
! N'2=N2+-1
! KAI N'3=N3+-1
! N'4=N4+-1
CALL EL5(JA,JB,JA1,JB1,JA2,JB2,ICOLBREI)
ELSE
CALL EL4(JA,JB,JA1,JB1,JA2,JB2,ICOLBREI)
END IF
ELSE
!
! TARP KONFIGURACIJU
! KAI N'1=N1+1
! N'2=N2-1
CALL EL2(JA,JB,JA1,JA2,ICOLBREI)
END IF
RETURN
END IF
!
IF (IDQ .NE. 2) THEN
IF (IDQ .NE. 0) THEN
!
! 3.0 Diagnostic print - NW .LT. 1
WRITE (*,300)
STOP
END IF
ELSE
KLAST = 1
GOTO 16
END IF
!
IF (JA .EQ. JB) GOTO 43
KLAST = NPEEL
!
! 1.2.3 IDQ .EQ. 2: One orbital fixed each side include all
! possible spectators.
!
! Also IDQ .EQ. 0 for a matrix element off-diagonal in coupling
! only. Must sum over all pairs of orbitals excluding core-core
! terms
16 DO KWA = 1,KLAST
IF (IDQ .NE. 2) THEN
JA1 = KWA
JA2 = KWA
END IF
JT1 = JA1
JT2 = JA2
IT1 = JLIST(JA1)
IT2 = JLIST(JA2)
DO KW = KWA,NPEEL
K1 = JLIST(KW)
IF (NQ1(K1)*NQ2(K1) .EQ. 0) CYCLE
JB1 = KW
JB2 = KW
JA1 = JT1
JA2 = JT2
!
! Interchange JA1 and JB1 and/or JA2 and JB2 if necessary
IF (JA1-JB1 .GT. 0) THEN
JT3 = JB1
JB1 = JA1
JA1 = JT3
ELSE IF (JA1-JB1 .EQ. 0) THEN
IB1 = JLIST(JB1)
IF (NQ1(IB1) .LE. 1) CYCLE
END IF
IF (JA2-JB2 .GT. 0) THEN
JT3 = JB2
JB2 = JA2
JA2 = JT3
ELSE IF (JA2-JB2 .EQ. 0) THEN
IB2 = JLIST(JB2)
IF (NQ2(IB2) .LE. 1) CYCLE
END IF
IF(IDQ.NE.0) THEN
!
! TARP KONFIGURACIJU
! KAI N'1=N1+1
! N'2=N2-1
! N'3=N3
CALL EL3(JA,JB,JA1,JB1,JA2,JB2,ICOLBREI)
ELSE
!
! TARP TU PACIU KONFIGURACIJU
CALL EL1(JA,JB,JA1,JB1,1,ICOLBREI)
END IF
END DO
IF ((IDQ .EQ. 0) .AND. (NCORE .EQ. 0)) CYCLE
IF ((NCORE .EQ. 0) .OR. (NAK(IT1) .NE. NAK(IT2))) RETURN
!
! This section calculates the terms arising from active electrons
! which are in closed shells
NPEELM = NPEEL-1
DO I = 1,NPEEL
JLIS(I) = JLIST(I)
END DO
DO I = 1,NPEELM
JC1S(I) = JJC1(I)
JC2S(I) = JJC2(I)
END DO
DO KW = 1,NCORE
IJW = KLIST(KW)
DO I = 1,NPEEL
IJ = JLIST(I)
IF (IJW .LT. IJ) GOTO 29
END DO
I = NPEEL+1
GOTO 31
29 IM = NPEEL-I+1
DO II = 1,IM
JLIST(NPEEL+2-II) = JLIST(NPEEL+1-II)
IF (NPEEL .EQ. II) GOTO 31
JJC1(NPEEL+1-II) = JJC1(NPEEL-II)
JJC2(NPEEL+1-II) = JJC2(NPEEL-II)
END DO
31 CONTINUE
IF (I .LT. 3) THEN
I1 = JLIST(1)
JJC1(1) = JJQ1(3,I1)
JJC2(1) = JJQ2(3,I1)
ELSE
JJC1(I-1) = JJC1(I-2)
JJC2(I-1) = JJC2(I-2)
END IF
JLIST(I) = IJW
JA1 = JT1
IF (JT1 .GE. I) JA1 = JA1+1
JB1 = I
JA2 = JT2
IF (JT2 .GE. I) JA2 = JA2+1
JB2 = I
IF (JA1-JB1 .GT. 0) THEN
JT3 = JB1
JB1 = JA1
JA1 = JT3
END IF
IF (JA2-JB2 .GT. 0) THEN
JT3 = JB2
JB2 = JA2
JA2 = JT3
END IF
NPEEL = NPEEL+1
IF(IDQ.NE.0) THEN
IF(IDQG.NE.40) THEN
IF(IDQG.NE.2) THEN
WRITE(99,995)
RETURN
ELSE
!
! TARP KONFIGURACIJU
! KAI N'1=N1+1
! N'2=N2-1
! N'3=N3
CALL EL3(JA,JB,JA1,JB1,JA2,JB2,ICOLBREI)
END IF
ELSE
WRITE(99,994)
RETURN
END IF
ELSE
!
! TARP TU PACIU KONFIGURACIJU
CALL EL1(JA,JB,JA1,JB1,1,ICOLBREI)
END IF
NPEEL = NPEEL-1
NPEELM = NPEEL-1
DO I = 1,NPEEL
JLIST(I) = JLIS(I)
END DO
DO I = 1,NPEELM
JJC1(I) = JC1S(I)
JJC2(I) = JC2S(I)
END DO
END DO
END DO
RETURN
!
! 1.2.4 IDQ .EQ. 0 - diagonal case. Include all pairs with
! JA1 = JA2, JB1 = JB2.
43 DO KW1 = 1,NPEEL
K1 = JLIST(KW1)
JB1 = KW1
JB2 = KW1
DO KW2 = 1,KW1
JA1 = KW2
IF (JA1 .EQ. JB1) THEN
IF (NQ1(K1) .LE. 1) CYCLE
END IF
JA2 = JA1
IF(JA.NE.JB) THEN
IF(IDQG.NE.2) THEN
WRITE(99,996)
WRITE(99,*)"JA,JB,JA1,JB1",JA,JB,JA1,JB1
WRITE(99,*)"IDQG IDQ",IDQG,IDQ
RETURN
ELSE
!
! TARP KONFIGURACIJU
! KAI N'1=N1+1
! N'2=N2-1
! N'3=N3
CALL EL3(JA,JB,JA1,JB1,JA2,JB2,ICOLBREI)
END IF
ELSE
!
! TARP TU PACIU BUSENU
CALL EL1(JA,JB,JA1,JB1,0,ICOLBREI)
END IF
END DO
END DO
48 IF (INCOR .LT. 1) RETURN
IF (NCORE .EQ. 0) RETURN
!
! 2.0 The diagonal case. deal with contributions from core orbitals
! if INCOR .EQ. 1.
IF(JA.NE.JB) RETURN
DO KW1 = 1,NCORE
JB1 = KW1
JB2 = KW1
!
! 2.1 Calculate contribution from core/core terms
IPCA = 2
DO KW2 = 1,KW1
JA1 = KW2
JA2 = KW2
CALL CORD (JA,JB,JA1,IPCA,JB1)
END DO
!
! 2.2 Calculate contribution from peel/core terms
IF (NPEEL .EQ. 0) CYCLE
IPCA = 1
DO KW2 = 1,NPEEL
JA1 = KW2
JA2 = KW2
CALL CORD (JA,JB,JA1,IPCA,JB1)
END DO
END DO
RETURN
300 FORMAT ('RKCO_GG: Error.')
994 FORMAT(' rie zymes 38?? atv N=N-N !!!!!!')
995 FORMAT(' rie zymes 38 atv N=N-N !!!!!!')
996 FORMAT(' rie zymes 45 atv N=N-N !!!!!!')
CONTAINS
SUBROUTINE EL1(JJA,JJB,JA,JB,IIRE,ICOLBREI)
!*******************************************************************
! -------------- SECTION METWO SUBPROGRAM 03 ------------- *
! *
! THIS PACKAGE DETERMINES THE VALUES OF MATRIX ELEMENTS *
! OF TWO PARTICLE OPERATOR IN CASE : N'1 = N1 *
! N'2 = N2 *
! *
! SUBROUTINE CALLED: COULOM,GG1122,ITREXG,IXJTIK,PERKO2, *
! RECO,RECO2,SIXJ,SPEAK,WW1 *
! *
! Written by G. Gaigalas *
! Transform to fortran 90/95 by G. Gaigalas December 2012 *
! The last modification made by G. Gaigalas October 2017 *
! *
!*******************************************************************
!
IMPLICIT NONE
!-----------------------------------------------
! D u m m y A r g u m e n t s
!-----------------------------------------------
INTEGER, INTENT(IN) :: JJA,JJB,JA,JB,IIRE,ICOLBREI
! DIMENSION CONE(7,20),S(12),IS(4),KAPS(4),KS(4)
! DIMENSION PMGG(30),RAGG(30),J(2)
!-----------------------------------------------
! L o c a l V a r i a b l e s
!-----------------------------------------------
INTEGER :: II,IA,IB,IAT,IP1,IP2,IP3,IG1,IG2,IG3,IKK,I1,I2,I3,I4,&
IFAZ,J12,IBRD,IBRE,KRA,KRA1,L1,L2,MU,N,NU,ND1,ND2, &
NE1,NE2,NUP1
INTEGER, DIMENSION(2) :: J
INTEGER, DIMENSION(4) :: IS,KAPS,KS
REAL(DOUBLE) :: QM1,QM2,QM3,QM4,AA,AB,A1,BB,SI,RECC,RAG
REAL(DOUBLE), DIMENSION(12) :: S
REAL(DOUBLE), DIMENSION(30) :: PMGG,RAGG
REAL(DOUBLE), DIMENSION(7,20) :: CONE
!-----------------------------------------------
IF(JA /= JB)GO TO 9
!
IF(JJA /= JJB) RETURN
!
! THE CASE 1111 + + - -
!
IF(IIRE /= 0) THEN
CALL RECO(JA,JA,JA,JA,0,IAT)
IF(IAT /= 0)RETURN
END IF
CALL PERKO2(JA,JA,JA,JA,1)
QM1=HALF
QM2=HALF
QM3=-HALF
QM4=-HALF
IA=JLIST(JA)
J(1)=ID1(3)
IP2=ITREXG(J(1),J(1),J(1),J(1),IKK)+1
IF(IKK <= 0) RETURN
IG2=IP2+IKK-1
L1=(J(1)+1)/2
IP1=IP2
IG1=IG2
IF (ICOLBREI == 2) THEN
IS(1)=IA
IS(2)=IA
IS(3)=IA
IS(4)=IA
KAPS(1)=2*NAK(IS(1))
KAPS(2)=2*NAK(IS(2))
KAPS(3)=2*NAK(IS(3))
KAPS(4)=2*NAK(IS(4))
KS(1)=IABS(KAPS(1))
KS(2)=IABS(KAPS(2))
KS(3)=IABS(KAPS(3))
KS(4)=IABS(KAPS(4))
CALL SNRC(IS,KAPS,KS,ND1,ND2,NE1,NE2,IBRD,IBRE)
IF(IBRD <= 0)RETURN
END IF
DO I2=IP1,IG1,2
KRA=(I2-1)/2
IF (ICOLBREI == 1) THEN
CALL COULOM(L1,L1,L1,L1,ID1(5),ID1(5),ID1(5),ID1(5),KRA,A1)
IF(DABS(A1) < EPS)CYCLE
A1=-A1*HALF
END IF
AB=ZERO
DO I3=IP2,IG2,2
J12=(I3-1)/2
IF(IXJTIK(J(1),J(1),KRA*2,J(1),J(1),J12*2) == 0)CYCLE
CALL WW1(IK1,BK1,ID1,BD1,J12,QM1,QM2,QM3,QM4,AA)
IF(DABS(AA) < EPS)CYCLE
CALL SIXJ(J(1),J(1),KRA*2,J(1),J(1),J12*2,0,SI)
AA=AA*SI*DSQRT(DBLE(I3))
IFAZ=IK1(3)+J12+KRA
IF((IFAZ/2)*2 /= IFAZ)AA=-AA
AB=AB+AA
END DO
!
! RECOUPLING COEFFICIENTS
!
IF (ICOLBREI == 1) THEN
BB=AB*A1
BB=BB/DSQRT(DBLE(IK1(6)+1))
IF(DABS(BB) > EPS)CALL SPEAK(JJA,JJB,IA,IA,IA,IA,KRA,BB)
ELSE IF (ICOLBREI == 2) THEN
N=(KRA-ND1)/2+1
IF(((KRA-ND1)/2)*2 == (KRA-ND1)) THEN
CALL CXK(S,IS,KAPS,KRA,KRA,3,1)
IF(DABS(S(1)) > EPS) THEN
BB =-HALF*S(1)*AB/DSQRT(DBLE(IK1(6)+1))
IF(DABS(BB) > EPS)CALL TALK(JJA,JJB,KRA,IA,IA,IA,IA,4,BB)
END IF
END IF
END IF
END DO
RETURN
! ............................................................
9 IF(NPEEL <= 1)RETURN
IF(IIRE /= 0) THEN
CALL RECO(JA,JB,JB,JB,1,IAT)
IF(IAT == 0)RETURN
END IF
IA=JLIST(JA)
IB=JLIST(JB)
QM1=HALF
QM2=-HALF
QM3=HALF
QM4=-HALF
CALL PERKO2(JA,JB,JA,JA,2)
J(1)=ID1(3)
J(2)=ID2(3)
L1=(J(1)+1)/2
L2=(J(2)+1)/2
IP1=ITREXG(J(1),J(1),J(2),J(2),IKK)+1
IF(IKK <= 0)RETURN
IG1=IP1+IKK-1
IP3=IP1
IG3=IG1
DO I4=IP1,IG1,2
KRA=(I4-1)/2
KRA1=KRA+1
IF(KRA1 > 30)GO TO 10
RAGG(KRA1)=ZERO
PMGG(KRA1)=ZERO
CALL RECO2(JA,JB,KRA*2,0,IAT,RECC)
IF(IAT == 0) CYCLE
CALL GG1122(KRA,KRA,QM1,QM2,QM3,QM4,RAG)
IF(DABS(RAG) < EPS) CYCLE
RAGG(KRA1)=RAG
CALL RECO2(JA,JB,KRA*2,1,IAT,RECC)
PMGG(KRA1)=RECC
END DO
! * * * * * * * * *
! CASES 1212 + + - - TRANSFORM TO 1122 + - + -
! 2121 1122
!
IF (ICOLBREI == 2) THEN
IS(1)=IA
IS(2)=IB
IS(3)=IA
IS(4)=IB
KAPS(1)=2*NAK(IS(1))
KAPS(2)=2*NAK(IS(2))
KAPS(3)=2*NAK(IS(3))
KAPS(4)=2*NAK(IS(4))
KS(1)=IABS(KAPS(1))
KS(2)=IABS(KAPS(2))
KS(3)=IABS(KAPS(3))
KS(4)=IABS(KAPS(4))
CALL SNRC(IS,KAPS,KS,ND1,ND2,NE1,NE2,IBRD,IBRE)
DO II=1,20
CONE(1,II)=ZERO
CONE(2,II)=ZERO
CONE(3,II)=ZERO
CONE(4,II)=ZERO
CONE(5,II)=ZERO
CONE(6,II)=ZERO
CONE(7,II)=ZERO
END DO
IF(IBRD == 0 .AND. IBRE == 0)RETURN
END IF
DO I1=IP1,IG1,2
KRA=(I1-1)/2
KRA1=KRA+1
IF(KRA1 > 30)GO TO 10
IF (ICOLBREI == 1) THEN
CALL COULOM(L1,L2,L1,L2,ID1(5),ID2(5),ID1(5),ID2(5),KRA,AA)
IF(DABS(AA) < EPS) CYCLE
AA=AA*PMGG(KRA1)
IF(DABS(AA) < EPS) CYCLE
AA=AA*RAGG(KRA1)
IF(DABS(AA) < EPS) CYCLE
AA=AA/DSQRT(DBLE(I1))
IF(DABS(AA) > EPS) CALL SPEAK(JJA,JJB,IA,IB,IA,IB,KRA,AA)
ELSE IF (ICOLBREI == 2) THEN
N=(KRA-ND1)/2+1
IF(((KRA-ND1)/2)*2 == (KRA-ND1)) THEN
CALL CXK(S,IS,KAPS,KRA,KRA,3,1)
IF(DABS(S(1)) > EPS) THEN
BB=S(1)*PMGG(KRA1)*RAGG(KRA1)/DSQRT(DBLE(I1))
IF(DABS(BB) > EPS)CALL TALK(JJA,JJB,KRA,IA,IA,IB,IB,4,BB)
END IF
END IF
END IF
END DO
! * * * * * * * * *
! CASES 1221 + + - - TRANSFORM TO 1122 + - + -
! 2112 1122
!
IP2=ITREXG(J(1),J(2),J(1),J(2),IKK)+1
IF(IKK <= 0) RETURN
IG2=IP2+IKK-1
DO I2=IP2,IG2,2
KRA=(I2-1)/2
IF(KRA > 30)GO TO 10
IF (ICOLBREI == 1) THEN
CALL COULOM(L1,L2,L2,L1,ID1(5),ID2(5),ID2(5),ID1(5),KRA,A1)
IF(DABS(A1) < EPS) CYCLE
END IF
AB=ZERO
DO I3=IP3,IG3,2
J12=(I3-1)/2
KRA1=J12+1
IF(KRA1 > 30)GO TO 10
AA=PMGG(KRA1)
IF(DABS(AA) < EPS) CYCLE
AA=AA*RAGG(KRA1)
IF(DABS(AA) < EPS) CYCLE
IF(IXJTIK(J(1),J(2),KRA*2,J(2),J(1),J12*2) == 0)CYCLE
CALL SIXJ(J(1),J(2),KRA*2,J(2),J(1),J12*2,0,SI)
AA=AA*SI*DSQRT(DBLE(I3))
AB=AB+AA
END DO
IF (ICOLBREI == 1) THEN
BB=A1*AB
IF(DABS(BB) > EPS)CALL SPEAK(JJA,JJB,IA,IB,IB,IA,KRA,BB)
ELSE IF (ICOLBREI == 2) THEN
NU=KRA
IF(((NU-NE1)/2)*2 == (NU-NE1)) THEN
IF((ITRIG(KS(1),KS(4),NU+NU+1) /= 0) .AND. &
(ITRIG(KS(2),KS(3),NU+NU+1) /= 0)) THEN
IF(NU > 0) THEN
N=(NU-NE1)/2+1
CALL CXK(S,IS,KAPS,NU,KRA,4,2)
DO MU = 1,3
CONE(MU,N)=CONE(MU,N)+AB*S(MU)
END DO
END IF
END IF
END IF
NU=KRA+1
IF(((NU-NE1)/2)*2 == (NU-NE1)) THEN
IF((ITRIG(KS(1),KS(4),NU+NU-1) /= 0) .AND. &
(ITRIG(KS(2),KS(3),NU+NU-1) /= 0)) THEN
IF(NU >= 0) THEN
N=(NU-NE1)/2+1
IF(N <= NE2) THEN
CALL CXK(S,IS,KAPS,NU,KRA,4,2)
DO MU = 1,3
CONE(MU,N)=CONE(MU,N)+AB*S(MU)
END DO
END IF
END IF
END IF
END IF
NU=KRA-1
IF(((NU-NE1)/2)*2 == (NU-NE1)) THEN
IF((ITRIG(KS(1),KS(4),NU+NU+3) /= 0) .AND. &
(ITRIG(KS(2),KS(3),NU+NU+3) /= 0)) THEN
IF(NU >= 0) THEN
N=(NU-NE1)/2+1
IF(N < NE2) THEN
CALL CXK(S,IS,KAPS,NU,KRA,4,2)
DO MU = 1,7
CONE(MU,N)=CONE(MU,N)+AB*S(MU)
END DO
END IF
END IF
END IF
END IF
END IF
END DO
IF (ICOLBREI == 2) THEN
DO N = 1,NE2
NU=NE1+2*(N-1)
CALL TALK(JJA,JJB,NU,IB,IA,IB,IA,5,CONE(1,N))
CALL TALK(JJA,JJB,NU,IA,IB,IB,IA,5,CONE(2,N))
CALL TALK(JJA,JJB,NU,IA,IB,IA,IB,5,CONE(3,N))
IF(N == NE2) CYCLE
NUP1=NU+1
CALL TALK(JJA,JJB,NUP1,IA,IB,IA,IB,6,CONE(4,N))
CALL TALK(JJA,JJB,NUP1,IB,IA,IB,IA,6,CONE(5,N))
CALL TALK(JJA,JJB,NUP1,IA,IB,IB,IA,6,CONE(6,N))
CALL TALK(JJA,JJB,NUP1,IB,IA,IA,IB,6,CONE(7,N))
END DO
END IF
RETURN
10 WRITE(99,100)
100 FORMAT(5X,'ERRO IN EL1 PMGG RAGG')
STOP
END SUBROUTINE EL1
!
!#####################################################################
!
SUBROUTINE EL2(JJA,JJB,JA,JB,ICOLBREI)
!*******************************************************************
! -------------- SECTION METWO SUBPROGRAM 04 ------------- *
! *
! THIS PACKAGE DETERMINES THE VALUES OF MATRIX ELEMENTS *
! OF TWO PARTICLE OPERATOR IN CASE : N'1 = N1 - 2 *
! N'2 = N2 + 2 *
! *
! SUBROUTINE CALLED: COULOM,GG1122,ITREXG,IXJTIK,PERKO2, *
! RECO,RECO2,SIXJ,SPEAK *
! *
! Written by G. Gaigalas *
! Transform to fortran 90/95 by G. Gaigalas December 2012 *
! The last modification made by G. Gaigalas October 2017 *
! *
!*******************************************************************
!
IMPLICIT NONE
!-----------------------------------------------
! D u m m y A r g u m e n t s
!-----------------------------------------------
INTEGER, INTENT(IN) :: JJA,JJB,JA,JB,ICOLBREI
! DIMENSION J(2)
! DIMENSION COND(12,20),S(12),IS(4),KAPS(4),KS(4)
!-----------------------------------------------
! L o c a l V a r i a b l e s
!-----------------------------------------------
INTEGER :: IAT,IA,IB,IBRD,IBRE,IP1,IP2,IG1,IG2,IKK,II,I2,I3, &
IFAZ,IFAZ1,IFAZFRCS,J12,JAA,JBB, &
KRA,L1,L2,N,ND1,ND2,NE1,NE2,NUP1,NU,MU
INTEGER, DIMENSION(2) :: J
INTEGER, DIMENSION(4) :: IS,KAPS,KS
REAL(DOUBLE) :: AA,A1,AB,BB,QM1,QM2,QM3,QM4,RECC,SI
REAL(DOUBLE), DIMENSION(12) :: S
REAL(DOUBLE), DIMENSION(12,20) :: COND
!-----------------------------------------------
IF(NPEEL <= 1)RETURN
IF(JA > JB) THEN
JAA=JB
JBB=JA
ELSE
JAA=JA
JBB=JB
END IF
CALL RECO(JAA,JBB,JBB,JBB,1,IAT)
IF(IAT == 0)RETURN
IA=JLIST(JA)
IB=JLIST(JB)
QM1=HALF
QM2=HALF
QM3=-HALF
QM4=-HALF
CALL PERKO2(JA,JB,JA,JA,2)
J(1)=ID1(3)
J(2)=ID2(3)
L1=(J(1)+1)/2
L2=(J(2)+1)/2
IP1=ITREXG(J(1),J(1),J(2),J(2),IKK)+1
IF(IKK <= 0)RETURN
IG1=IP1+IKK-1
! * * * * * * * * *
! THE CASE 1122 + + - -
!
IP2=ITREXG(J(1),J(2),J(1),J(2),IKK)+1
IF(IKK <= 0) RETURN
IG2=IP2+IKK-1
IF (ICOLBREI == 2) THEN
IS(1)=IA
IS(2)=IA
IS(3)=IB
IS(4)=IB
KAPS(1)=2*NAK(IS(1))
KAPS(2)=2*NAK(IS(2))
KAPS(3)=2*NAK(IS(3))
KAPS(4)=2*NAK(IS(4))
KS(1)=IABS(KAPS(1))
KS(2)=IABS(KAPS(2))
KS(3)=IABS(KAPS(3))
KS(4)=IABS(KAPS(4))
CALL SNRC(IS,KAPS,KS,ND1,ND2,NE1,NE2,IBRD,IBRE)
IF(IBRD <= 0)RETURN
DO II=1,20
COND(1,II) =ZERO
COND(2,II) =ZERO
COND(3,II) =ZERO
COND(4,II) =ZERO
COND(5,II) =ZERO
COND(6,II) =ZERO
COND(7,II) =ZERO
COND(8,II) =ZERO
COND(9,II) =ZERO
COND(10,II)=ZERO
COND(11,II)=ZERO
COND(12,II)=ZERO
END DO
END IF
DO I2=IP2,IG2,2
KRA=(I2-1)/2
IF (ICOLBREI == 1) THEN
CALL COULOM(L1,L1,L2,L2,ID1(5),ID1(5),ID2(5),ID2(5),KRA,A1)
IF(DABS(A1) < EPS) CYCLE
A1=-HALF*A1
END IF
AB=ZERO
DO I3=IP1,IG1,2
J12=(I3-1)/2
CALL RECO2(JAA,JBB,J12*2,0,IAT,RECC)
IF(IAT /= 0) THEN
IF(IXJTIK(J(1),J(2),KRA*2,J(2),J(1),J12*2) /= 0) THEN
CALL GG1122(J12,J12,QM1,QM2,QM3,QM4,AA)
IF(DABS(AA) > EPS) THEN
CALL RECO2(JAA,JBB,J12*2,1,IAT,RECC)
AA=AA*RECC
CALL SIXJ(J(1),J(2),KRA*2,J(2),J(1),J12*2,0,SI)
AA=AA*SI*DSQRT(DBLE(I3))
IFAZ=IK1(3)+IK2(3)+KRA*2+J12*2
IF((IFAZ/4)*4 /= IFAZ)AA=-AA
AB=AB+AA
END IF
END IF
END IF
END DO
!
! TRANSFORM FANO & RACAH PHASE CONVENTION
! TO CONDON & SHORTLEY PHASE CONVENTION
!
IFAZFRCS=1
IFAZ1=IK1(5)*IK1(4)+IK2(5)*IK2(4)-ID1(5)*ID1(4)-ID2(5)*ID2(4)
IF((IFAZ1/4)*4 /= IFAZ1)IFAZFRCS=-IFAZFRCS
!
IF (ICOLBREI == 1) THEN
BB=A1*AB*DBLE(IFAZFRCS)
IF(DABS(BB) > EPS)CALL SPEAK(JJA,JJB,IA,IA,IB,IB,KRA,BB)
ELSE IF (ICOLBREI == 2) THEN
NU=KRA
IF(((NU-ND1)/2)*2 == (NU-ND1)) THEN
IF((ITRIG(KS(1),KS(3),NU+NU+1) /= 0) .AND. &
(ITRIG(KS(2),KS(4),NU+NU+1) /= 0)) THEN
N=(NU-ND1)/2+1
IF(NU > 0) THEN
CALL CXK(S,IS,KAPS,NU,KRA,1,1)
DO MU = 1,4
COND(MU,N)=COND(MU,N)-HALF*AB*S(MU)
END DO
END IF
END IF
END IF
NU=KRA+1
IF(((NU-ND1)/2)*2 == (NU-ND1)) THEN
IF((ITRIG(KS(1),KS(3),NU+NU-1) /= 0) .AND. &
(ITRIG(KS(2),KS(4),NU+NU-1) /= 0)) THEN
N=(NU-ND1)/2+1
IF(N <= ND2) THEN
CALL CXK(S,IS,KAPS,NU,KRA,1,1)
DO MU = 1,4
COND(MU,N)=COND(MU,N)-HALF*AB*S(MU)
END DO
END IF
END IF
END IF
NU=KRA-1
IF(((NU-ND1)/2)*2 == (NU-ND1)) THEN
IF((ITRIG(KS(1),KS(3),NU+NU+3) /= 0) .AND. &
(ITRIG(KS(2),KS(4),NU+NU+3) /= 0)) THEN
IF(NU >= 0) THEN
N=(NU-ND1)/2+1
IF(N < ND2) THEN
CALL CXK(S,IS,KAPS,NU,KRA,1,1)
DO MU = 1,12
COND(MU,N)=COND(MU,N)-HALF*AB*S(MU)
END DO
END IF
END IF
END IF
END IF
END IF
END DO
IF (ICOLBREI .EQ. 2) THEN
DO N = 1,ND2
NU=ND1+2*(N-1)
CALL TALK(JJA,JJB,NU,IS(1),IS(3),IS(2),IS(4),1,COND(1,N))
CALL TALK(JJA,JJB,NU,IS(3),IS(1),IS(4),IS(2),1,COND(2,N))
CALL TALK(JJA,JJB,NU,IS(1),IS(3),IS(4),IS(2),1,COND(3,N))
CALL TALK(JJA,JJB,NU,IS(3),IS(1),IS(2),IS(4),1,COND(4,N))
IF(N == ND2) CYCLE
NUP1=NU+1
CALL TALK(JJA,JJB,NUP1,IS(1),IS(3),IS(2),IS(4),2,COND(5,N))
CALL TALK(JJA,JJB,NUP1,IS(2),IS(4),IS(1),IS(3),2,COND(6,N))
CALL TALK(JJA,JJB,NUP1,IS(3),IS(1),IS(4),IS(2),2,COND(7,N))
CALL TALK(JJA,JJB,NUP1,IS(4),IS(2),IS(3),IS(1),2,COND(8,N))
CALL TALK(JJA,JJB,NUP1,IS(1),IS(3),IS(4),IS(2),2,COND(9,N))
CALL TALK(JJA,JJB,NUP1,IS(4),IS(2),IS(1),IS(3),2,COND(10,N))
CALL TALK(JJA,JJB,NUP1,IS(3),IS(1),IS(2),IS(4),2,COND(11,N))
CALL TALK(JJA,JJB,NUP1,IS(2),IS(4),IS(3),IS(1),2,COND(12,N))
END DO
END IF
RETURN
END SUBROUTINE EL2
!
!######################################################################
!
SUBROUTINE EL3(JJA,JJB,JA,JB,JC,JD,ICOLBREI)
!*******************************************************************
! -------------- SECTION METWO SUBPROGRAM 05 ------------- *
! *
! THIS PACKAGE DETERMINES THE VALUES OF MATRIX ELEMENTS *
! OF TWO PARTICLE OPERATOR IN CASE : N'1 = N1 - 1 *
! N'2 = N2 + 1 *
! *
! SUBROUTINE CALLED: EL31,EL32,EL33 *
! *
! Written by G. Gaigalas *
! Transform to fortran 90/95 by G. Gaigalas December 2012 *
! The last modification made by G. Gaigalas October 2017 *
! *
!*******************************************************************
!
IMPLICIT NONE
!-----------------------------------------------
! D u m m y A r g u m e n t s
!-----------------------------------------------
INTEGER, INTENT(IN) :: JJA,JJB,JA,JB,JC,JD,ICOLBREI
!-----------------------------------------------
IF(NPEEL <= 1)RETURN
IF(JB == JD) THEN
IF(JA == JB.OR.JC == JB) THEN
IF(JA == JC)GO TO 10
IF(JC /= JB) THEN
CALL EL32(JJA,JJB,JC,JA,JA,JB,JC,JD,ICOLBREI)
ELSE
CALL EL31(JJA,JJB,JC,JA,JA,JB,JC,JD,ICOLBREI)
END IF
ELSE
CALL EL33(JJA,JJB,JC,JA,JB,1,JA,JB,JC,JD,ICOLBREI)
END IF
RETURN
ELSE IF(JA == JC) THEN
IF(JB == JA.OR.JD == JA) THEN
IF(JB == JD)GO TO 10
IF(JD /= JA) THEN
CALL EL32(JJA,JJB,JD,JB,JA,JB,JC,JD,ICOLBREI)
ELSE
CALL EL31(JJA,JJB,JD,JB,JA,JB,JC,JD,ICOLBREI)
END IF
ELSE
CALL EL33(JJA,JJB,JD,JB,JA,1,JA,JB,JC,JD,ICOLBREI)
END IF
RETURN
ELSE IF(JA == JD) THEN
IF(JB == JA.OR.JC == JA) THEN
IF(JB == JC)GO TO 10
IF(JC /= JD) THEN
CALL EL32(JJA,JJB,JC,JB,JA,JB,JC,JD,ICOLBREI)
ELSE
CALL EL31(JJA,JJB,JC,JB,JA,JB,JC,JD,ICOLBREI)
END IF
ELSE
CALL EL33(JJA,JJB,JC,JB,JA,2,JA,JB,JD,JC,ICOLBREI)
END IF
RETURN
ELSE IF(JB == JC) THEN
IF(JA == JB.OR.JD == JB) THEN
IF(JA == JD)GO TO 10
IF(JD /= JB) THEN
CALL EL32(JJA,JJB,JD,JA,JA,JB,JC,JD,ICOLBREI)
ELSE
CALL EL31(JJA,JJB,JD,JA,JA,JB,JC,JD,ICOLBREI)
END IF
ELSE
CALL EL33(JJA,JJB,JD,JA,JB,2,JA,JB,JD,JC,ICOLBREI)
END IF
RETURN
END IF
10 WRITE(99,100)
100 FORMAT(5X,'ERRO IN EL3 PMGG RAGG')
STOP
END SUBROUTINE EL3
!
!###################################################################
!
SUBROUTINE EL31(JJJA,JJJB,JA,JB,JJA,JJB,JJC,JJD,ICOLBREI)
!*******************************************************************
! -------------- SECTION METWO SUBPROGRAM 06 ------------- *
! *
! THIS PACKAGE EVALUATED THE CASES - 2111, 1211 ( + + - - ), *
! WHICH APPEARS IN CALCULATION MATRIX ELEMENTS BETWEEN *
! CONFIGURATIONS: N'1 = N1 - 1 *
! N'2 = N2 + 1 *
! *
! SUBROUTINE CALLED: COULOM,GG1222,ITREXG,IXJTIK,PERKO2, *
! RECO,RECO2,SIXJ,SPEAK *