Posted by David Rogers on October 31, 2003 at 16:53:12:
Hello Molcas team,
I wish to dump out the density matrices (permanent and transition) constructed for the orthonormal non-interacting states in the Rassi program.
Is their an easy hack I can do?
I can dump out the input rasscf/casscf density matrices with the following addition at line 28 (C DMR1 to C DMR2) in mectl.f.
C IDTDM: TOC array for transition 1-matrices
IDISK=IDTDM(ISTATE,JSTATE)
CALL DDAFILE(LUTDM,2,WORK(LTDMZZ),NTDMZZ,IDISK)
CALL DDAFILE(LUTDM,2,WORK(LWDMZZ),NTDMZZ,IDISK)
C DMR1
C DMR PRINT DENSITY MATRICES
write(6,*) ''
write(*,*) 'ISTATE=',ISTATE
write(*,*) 'JSTATE=',JSTATE
LDMATN=0
DO I=1,NSYM
LDMATN=LDMATN+NBASF(I)*NBASF(I)
ENDDO
write(*,*) 'LDMATN=',LDMATN
Call dVcPrt('NAB NEW DENSITY MATRIX',' ',WORK(LTDMZZ),LDMATN)
endif
C DMR2
CALL PROPER (ISTATE,JSTATE,WORK(LTDMZZ),WORK(LWDMZZ))
Best regards
David