Description

Copyright (C) 1978 Charlotte Froese Fisher Copyright (C) 2012 Jacek Kobus This is the main subroutine of the QuasiRelativistic HF program

Source file:	qrhf.f

I/O Operations:

Unit ID Unit No Access Form Operation OUC SEQ FMTD W Operation codes A=rewind,B=backspace,C=close,E=endfile I=inquire,O=open,R=read,W=write

Intrinsic Functions Called

INTEGER NINT

External Functions and Subroutines Called

SUBROUTINE ARRAY, CARDC, CASESEP, INIT SUBROUTINE INPA, INPF, ORTHOG, OUTPUT SUBROUTINE RELMESG, RINPUTD, SCALE, SCF SUBROUTINE SETGRID, SETPARAMS, SUMMRY, WAVEFN

Parameter Variables Used

INTEGER MAXNO (MAXNO = 29999) INTEGER MAXORB (MAXORB = 20)

Local Variables (+ indicates altered content)

CHARACTER*8 CLABEL INTEGER +I, +ICASE, INDMC, +IZZ1 INTEGER +J, NEW LOGICAL*1 +LD, +PRINT REAL*8 +ACFG, +CFGTOL, +CFGTOLCURR REAL*8 ETOTAL, +FSC, +SCFTOL, +SCFTOLCURR REAL*8 ZZ

Referenced Common Block Variables (+ indicates altered content)

CONST REAL*8 CVEL INOUT INTEGER OUC LABEL CHARACTER*8 +ATOM, +TERM MCOMMBLOCK INTEGER L(MAXORB) PARAM INTEGER IB, +IC PARAM INTEGER MAXNSCF, NIT PARAM INTEGER NO, NWF PARAM REAL*8 +TOL, Z PARAM0 INTEGER IONE, IZERO PARAM1 INTEGER +NSCF PARAM1 REAL*8 D1 PARAM2 REAL*8 ACFGDEF, CFGTOLDEF PARAM2 REAL*8 SCFTOLDEF PARAM2 REAL*8 TOLDEF PERTAB REAL*8 ATWEIGHT(0:100) RDATA INTEGER +IATOM, +ILABEL RDATA INTEGER NEXT REL INTEGER IFERMI, IGAUSS REL INTEGER +IREL REL REAL*8 +CVELDAMP, +DLR(MAXORB) REL REAL*8 +FSC2, +RELDAMP REL REAL*8 RELDAMPSF REL REAL*8 +VREL(MAXNO) TEST LOGICAL*1 +FAIL, +OMIT TEST LOGICAL*1 +ORTHO WAVE REAL*8 +ACC(MAXORB)