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CFF autumn patches - update no 3 - csl short format #29

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3779711
short format support
cffischer Oct 29, 2019
5e5973d
Add support for CFF's new short csl format
julian0506 Oct 29, 2019
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35 changes: 23 additions & 12 deletions src/appl/rbiotransform90/lodcslBio.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -18,6 +18,7 @@ SUBROUTINE LODCSLBio(NCORE,IGG)
!...Translated by Pacific-Sierra Research 77to90 4.3E 13:07:22 2/14/04
!...Modified by Charlotte Froese Fischer
! Gediminas Gaigalas 10/05/17
!...Modified by Julian Chan 8/16/19
!-----------------------------------------------
! M o d u l e s
!-----------------------------------------------
Expand Down Expand Up @@ -187,6 +188,7 @@ SUBROUTINE LODCSLBio(NCORE,IGG)
3 CONTINUE
NCF = NCF + 1
!
1 CONTINUE ! New Line
READ (21, '(A)', IOSTAT=IOS) RECORD
!**********************************************************************
!blk*
Expand All @@ -204,12 +206,29 @@ SUBROUTINE LODCSLBio(NCORE,IGG)
! Read in the occupations (q) of the peel shells; stop with a
! message if an error occurs
!
IF(INDEX(RECORD,'(')/=0) THEN ! New Line
CALL PRSRCN (RECORD, NCORE, IOCC, IERR)
IF (IERR /= 0) GO TO 26
go to 1 ! New Line
ENDIF ! New Line

!
! Read the X, J, and (sign of) P quantum numbers
!
IF(INDEX(RECORD,'+')/=0 .OR. INDEX(RECORD,'-')/=0)THEN
IF (IOS /= 0) THEN
WRITE (ISTDE, *) 'LODCSL: Expecting intermediate ', &
'and final angular momentum'
WRITE (ISTDE, *) 'quantum number and final parity ', &
'specification;'
GO TO 26
ENDIF
go to 2
ENDIF
!
! Read the J_sub and v quantum numbers
!
READ (21, '(A)', IOSTAT=IOS) RECORD

IF (IOS /= 0) THEN
WRITE (ISTDE, *) 'LODCSL: Expecting subshell quantum', &
' number specification;'
Expand All @@ -218,22 +237,14 @@ SUBROUTINE LODCSLBio(NCORE,IGG)
LOC = LEN_TRIM(RECORD)
CALL PARSJL (1, NCORE, RECORD, LOC, IQSUB, NQS, IERR)
IF (IERR /= 0) GO TO 26
!
! Read the X, J, and (sign of) P quantum numbers
!
READ (21, '(A)', IOSTAT=IOS) RECORD
IF (IOS /= 0) THEN
WRITE (ISTDE, *) 'LODCSL: Expecting intermediate ', &
'and final angular momentum'
WRITE (ISTDE, *) 'quantum number and final parity ', &
'specification;'
GO TO 26
ENDIF
GO TO 1

!
! Allocate additional storage if necessary
!
!CFF It is possible that this should be moved to "3 Continue"
! where NCF is incremented
2 CONTINUE
IF (NCF > NCFD) THEN
NEWSIZ = NCFD + NCFD/2
CALL RALLOC (IQA, NNNW, NEWSIZ, 'IQA', 'LODCSL')
Expand Down
35 changes: 23 additions & 12 deletions src/appl/rbiotransform90_mpi/lodcslBio.f90
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -18,6 +18,7 @@ SUBROUTINE LODCSLBio(NCORE,IGG)
!...Translated by Pacific-Sierra Research 77to90 4.3E 13:07:22 2/14/04
!...Modified by Charlotte Froese Fischer
! Gediminas Gaigalas 10/05/17
!...Modified by Julian Chan 8/16/19
!-----------------------------------------------
! M o d u l e s
!-----------------------------------------------
Expand Down Expand Up @@ -187,6 +188,7 @@ SUBROUTINE LODCSLBio(NCORE,IGG)
3 CONTINUE
NCF = NCF + 1
!
1 CONTINUE ! New Line
READ (21, '(A)', IOSTAT=IOS) RECORD
!**********************************************************************
!blk*
Expand All @@ -204,12 +206,29 @@ SUBROUTINE LODCSLBio(NCORE,IGG)
! Read in the occupations (q) of the peel shells; stop with a
! message if an error occurs
!
IF(INDEX(RECORD,'(')/=0) THEN ! New Line
CALL PRSRCN (RECORD, NCORE, IOCC, IERR)
IF (IERR /= 0) GO TO 26
go to 1 ! New Line
ENDIF ! New Line

!
! Read the X, J, and (sign of) P quantum numbers
!
IF(INDEX(RECORD,'+')/=0 .OR. INDEX(RECORD,'-')/=0)THEN
IF (IOS /= 0) THEN
WRITE (ISTDE, *) 'LODCSL: Expecting intermediate ', &
'and final angular momentum'
WRITE (ISTDE, *) 'quantum number and final parity ', &
'specification;'
GO TO 26
ENDIF
go to 2
ENDIF
!
! Read the J_sub and v quantum numbers
!
READ (21, '(A)', IOSTAT=IOS) RECORD

IF (IOS /= 0) THEN
WRITE (ISTDE, *) 'LODCSL: Expecting subshell quantum', &
' number specification;'
Expand All @@ -218,22 +237,14 @@ SUBROUTINE LODCSLBio(NCORE,IGG)
LOC = LEN_TRIM(RECORD)
CALL PARSJL (1, NCORE, RECORD, LOC, IQSUB, NQS, IERR)
IF (IERR /= 0) GO TO 26
!
! Read the X, J, and (sign of) P quantum numbers
!
READ (21, '(A)', IOSTAT=IOS) RECORD
IF (IOS /= 0) THEN
WRITE (ISTDE, *) 'LODCSL: Expecting intermediate ', &
'and final angular momentum'
WRITE (ISTDE, *) 'quantum number and final parity ', &
'specification;'
GO TO 26
ENDIF
GO TO 1

!
! Allocate additional storage if necessary
!
!CFF It is possible that this should be moved to "3 Continue"
! where NCF is incremented
2 CONTINUE
IF (NCF > NCFD) THEN
NEWSIZ = NCFD + NCFD/2
CALL RALLOC (IQA, NNNW, NEWSIZ, 'IQA', 'LODCSL')
Expand Down
39 changes: 25 additions & 14 deletions src/appl/rcsfinteract90/lodcsl_CSF.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -11,6 +11,9 @@ SUBROUTINE LODCSL_CSF(NCFD,CSF_Number,NCORE,NPEEL,NEXT_CSF)
! Written by G. Gaigalas NIST, December 2015 *
! *
!***********************************************************************
!
!...Modified by Julian Chan 8/16/19
!
!-----------------------------------------------
! M o d u l e s
!-----------------------------------------------
Expand Down Expand Up @@ -75,6 +78,7 @@ SUBROUTINE LODCSL_CSF(NCFD,CSF_Number,NCORE,NPEEL,NEXT_CSF)
!
3 CONTINUE
!
1 CONTINUE !New line
READ (20, '(A)', IOSTAT=IOS) RECORD
IF (RECORD(1:2) == ' *') THEN
NEXT_CSF = .FALSE.
Expand All @@ -86,25 +90,16 @@ SUBROUTINE LODCSL_CSF(NCFD,CSF_Number,NCORE,NPEEL,NEXT_CSF)
! Read in the occupations (q) of the peel shells; stop with a
! message if an error occurs
!
IF(INDEX(RECORD,'(')/=0) THEN ! New Line
CALL PRSRCN (RECORD, NCORE, IOCC, IERR)
IF (IERR /= 0) GO TO 26
!
! Read the J_sub and v quantum numbers
!
READ (20, '(A)', IOSTAT=IOS) RECORD
IF (IOS /= 0) THEN
WRITE (ISTDE, *) 'LODCSL_CSF: Expecting subshell quantum', &
' number specification;'
GO TO 26
ENDIF
C_quant(NCF) = RECORD
LOC = LEN_TRIM(RECORD)
CALL PARSJL (1, NCORE, RECORD, LOC, IQSUB, NQS, IERR)
IF (IERR /= 0) GO TO 26
go to 1 ! New Line
ENDIF ! New Line

!
! Read the X, J, and (sign of) P quantum numbers
!
READ (20, '(A)', IOSTAT=IOS) RECORD
IF(INDEX(RECORD,'+')/=0 .OR. INDEX(RECORD,'-')/=0)THEN
IF (IOS /= 0) THEN
WRITE (ISTDE, *) 'LODCSL_CSF: Expecting intermediate ', &
'and final angular momentum'
Expand All @@ -129,9 +124,25 @@ SUBROUTINE LODCSL_CSF(NCFD,CSF_Number,NCORE,NPEEL,NEXT_CSF)
ENDIF
END DO
ENDIF
GO TO 2 !New line
ENDIF !New line
!
! Read the J_sub and v quantum numbers
!
IF (IOS /= 0) THEN
WRITE (ISTDE, *) 'LODCSL_CSF: Expecting subshell quantum', &
' number specification;'
GO TO 26
ENDIF
C_quant(NCF) = RECORD
LOC = LEN_TRIM(RECORD)
CALL PARSJL (1, NCORE, RECORD, LOC, IQSUB, NQS, IERR)
IF (IERR /= 0) GO TO 26
GO TO 1 ! New line
!
! Zero out the arrays that store packed integers
!
2 CONTINUE !New line
DO I = 1,NNNW
IQA(I,NCF) = 0
JQSA(I,1,NCF) = 0
Expand Down
39 changes: 25 additions & 14 deletions src/appl/rcsfinteract90/lodcsl_MR.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -11,6 +11,9 @@ SUBROUTINE LODCSL_MR(NCORE,NPEEL,NCFD,NEXT_BLOCK)
! Written by G. Gaigalas NIST, December 2015 *
! *
!***********************************************************************
!
!...Modified by Julian Chan 8/16/19
!
!-----------------------------------------------
! M o d u l e s
!-----------------------------------------------
Expand Down Expand Up @@ -83,6 +86,7 @@ SUBROUTINE LODCSL_MR(NCORE,NPEEL,NCFD,NEXT_BLOCK)
3 CONTINUE
NCF = NCF + 1
!
1 CONTINUE
READ (21, '(A)', IOSTAT=IOS) RECORD
IF (RECORD(1:2) == ' *') THEN
NBLOCK = NBLOCK + 1
Expand All @@ -98,25 +102,16 @@ SUBROUTINE LODCSL_MR(NCORE,NPEEL,NCFD,NEXT_BLOCK)
! Read in the occupations (q) of the peel shells; stop with a
! message if an error occurs
!
IF(INDEX(RECORD,'(')/=0) THEN ! New Line
CALL PRSRCN (RECORD, NCORE, IOCC, IERR)
IF (IERR /= 0) GO TO 26
!
! Read the J_sub and v quantum numbers
!
IF (IOS /= 0) THEN
WRITE (ISTDE, *) 'LODCSL: Expecting subshell quantum', &
' number specification;'
GO TO 26
ENDIF
READ (21, '(A)', IOSTAT=IOS) RECORD
C_quant(NCF) = RECORD
LOC = LEN_TRIM(RECORD)
CALL PARSJL (1, NCORE, RECORD, LOC, IQSUB, NQS, IERR)
IF (IERR /= 0) GO TO 26
go to 1 ! New Line
ENDIF ! New Line

!
! Read the X, J, and (sign of) P quantum numbers
!
READ (21, '(A)', IOSTAT=IOS) RECORD
IF(INDEX(RECORD,'+')/=0 .OR. INDEX(RECORD,'-')/=0)THEN
IF (IOS /= 0) THEN
WRITE (ISTDE, *) 'LODCSL: Expecting intermediate ', &
'and final angular momentum'
Expand All @@ -128,9 +123,25 @@ SUBROUTINE LODCSL_MR(NCORE,NPEEL,NCFD,NEXT_BLOCK)
WRITE(22,'(A)') TRIM(C_shell(NCF))
WRITE(22,'(A)') TRIM(C_quant(NCF))
WRITE(22,'(A)') TRIM(C_coupl(NCF))
GO TO 2 !New line
ENDIF !New line
!
! Read the J_sub and v quantum numbers
!
IF (IOS /= 0) THEN
WRITE (ISTDE, *) 'LODCSL: Expecting subshell quantum', &
' number specification;'
GO TO 26
ENDIF
C_quant(NCF) = RECORD
LOC = LEN_TRIM(RECORD)
CALL PARSJL (1, NCORE, RECORD, LOC, IQSUB, NQS, IERR)
IF (IERR /= 0) GO TO 26
GO TO 1 ! New line
!
! Zero out the arrays that store packed integers
!
2 CONTINUE
DO I = 1,NNNW
IQA(I,NCF) = 0
JQSA(I,1,NCF) = 0
Expand Down
36 changes: 24 additions & 12 deletions src/appl/rmcdhf90/lodcsh2GG.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -33,6 +33,7 @@ SUBROUTINE LODCSH2GG(NFILE, NCORE, JB)
!...Translated by Pacific-Sierra Research 77to90 4.3E 12:13:05 2/14/04
!...Modified by Charlotte Froese Fischer
! Gediminas Gaigalas 10/05/17
!...Modified by Julian Chan 8/16/19
!-----------------------------------------------
! M o d u l e s
!-----------------------------------------------
Expand Down Expand Up @@ -122,6 +123,7 @@ SUBROUTINE LODCSH2GG(NFILE, NCORE, JB)
!GG NCF = NCF + 1
!GGGG
!
1 CONTINUE !New line
READ (NFILE, '(A)', IOSTAT=IOS) STR

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Expand All @@ -145,12 +147,30 @@ SUBROUTINE LODCSH2GG(NFILE, NCORE, JB)
! Read in the occupations (q) of the peel shells; stop with a
! message if an error occurs
!
IF(INDEX(STR,'(')/=0) THEN ! New Line
CALL PRSRCN (STR, NCORE, IOCC, IERR)
IF (IERR /= 0) GO TO 28
go to 1 ! New Line
ENDIF ! New Line

!
! Read the X, J, and (sign of) P quantum numbers
!
IF(INDEX(STR,'+')/=0 .OR. INDEX(STR,'-')/=0)THEN
IF (IOS /= 0) THEN
WRITE (ISTDE, *) MYNAME//': Expecting intermediate ', &
'and final angular momentum'
WRITE (ISTDE, *) 'quantum number and final parity ', &
'specification;'
GO TO 26
ENDIF
GO TO 2 !New line
ENDIF !New line

!
! Read the J_sub and v quantum numbers
!
READ (nfile,'(A)',IOSTAT = IOS) str

IF (IOS /= 0) THEN
WRITE (ISTDE, *) MYNAME//': Expecting subshell quantum', &
' number specification;'
Expand All @@ -159,20 +179,12 @@ SUBROUTINE LODCSH2GG(NFILE, NCORE, JB)
LOC = LEN_TRIM(STR)
CALL PARSJL (1, NCORE, STR, LOC, IQSUB, NQS, IERR)
IF (IERR /= 0) GO TO 27
!
! Read the X, J, and (sign of) P quantum numbers
!
READ (nfile,'(A)',IOSTAT = IOS) str
IF (IOS /= 0) THEN
WRITE (ISTDE, *) MYNAME//': Expecting intermediate ', &
'and final angular momentum'
WRITE (ISTDE, *) 'quantum number and final parity ', &
'specification;'
GO TO 26
ENDIF
GO TO 1 ! New line

!
! Zero out the arrays that store packed integers
!
2 CONTINUE
IQA(:NNNW,NCF) = 0
!GG JQSA(:NNNW,1,NCF) = 0
!GG JQSA(:NNNW,2,NCF) = 0
Expand Down
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