Argument Definitions (+ indicates altered content) INTEGER CW_SOR REAL*8 CW_COUL(*), CW_EXCH(*) REAL*8 CW_ORB(*), CW_SCTCH(*), CW_SUPPL(*)
Description * Copyright (C) 1996 Leif Laaksonen, Dage Sundholm * Copyright (C) 1996-2010 Jacek Kobus* * This program is free software; you can redistribute it and/or modify * it under the terms of the GNU General Public License version 2 as * published by the Free Software Foundation. * * ### doSCF #### Controls SCF process.
Source file: doSCF.f
I/O Operations: Unit ID Unit No Access Form Operation IOUT6 SEQ FMTD W * SEQ FMTD W Operation codes A=rewind,B=backspace,C=close,E=endfile I=inquire,O=open,R=read,W=write
Intrinsic Functions Called DOUBLE PRECISION DBLE GENERIC*8 ABS GENERIC*4 MOD
External Functions and Subroutines Called SUBROUTINE CONTRIB, CONTRIBORB SUBROUTINE CONTRIBORBDFT, DOSOR, EA SUBROUTINE EAB, EABDFT, EADFT, ETOTAL SUBROUTINE ETOTALDFT, ETOTALORB, FLUSH, GETCPUTIME SUBROUTINE MPOLEMOM, NORM, ORTHO, POTASYMPT SUBROUTINE PREPWEXCH, RFDEXCH, SCHEDSOR, SCMC SUBROUTINE SETCI, WRITEDISK, WTDEXCH
Local Variables (+ indicates altered content) INTEGER +I, +IASYMPT, +IBEG, +IC INTEGER +IEND, +IMOMEN, +INDE, +INDN INTEGER +IORB, +MODV, +NEI, +NOENERGYDEC INTEGER +NONORMDEC, +NTHREN LOGICAL +STOP_X2DHF REAL*8 +COUNT_MAX_THRNO, +COUNT_THRNO REAL*8 +DDMAX, +DDMAXPREV, +DEMAXT(60) REAL*8 +DENMAX, +DNMAXPREV, +DNOMAX, +THREN REAL*8 +THRNO, +TIME1, +TIME2, +TSCF
Referenced Common Block Variables (+ indicates altered content) ADDRESS1 INTEGER I4B(20), I5B(20) COMPATAB CHARACTER*8 BOND(60), GUT(60) COMPATAB INTEGER IORN(60) CONFIG INTEGER NORB CONSFP REAL*8 PRECIS, TWO CONSINT INTEGER ITWO, IZERO DEBUG INTEGER IDBG(1000) DEBUG INTEGER IPRINT(1000) ENERG REAL*8 ENG(60), +ENGI(60) INDEX INTEGER NGRD1 INPUTD1 INTEGER IENTERM, +IFIX(60) INPUTD1 INTEGER IFORM, IMETHOD INPUTD1 INTEGER INOTERM IOCHAN INTEGER IOUT6, IPRINT16 ORBITR REAL*8 AREA(60), WSTORTHOG(60) SCFI INTEGER IHOMON, ISCFORDER(60) SCFI INTEGER ISCMC, ISLAT SCFI INTEGER MAXSCF, NENLAST SCFI INTEGER +NEXT, NNOLAST SCFI INTEGER NOBCKUP, NSCF2SKIP SCFR INTEGER +ISCF SCFR REAL*8 +DEMAX(60) SCFR REAL*8 DIVER, EXLORB SCFR REAL*8 FACMUL, +TLAGRA SCFR REAL*8 +TMOMEN, +TORTHO SCFR REAL*8 +TRAYL, +TRELAX SCFR REAL*8 +TTOTEN SORI INTEGER IALTSWEEPS SORI INTEGER +IOO, IORDER(10) SORI INTEGER IPRTLEV, +ISSTART SORI INTEGER +ISSTEP, +ISSTOP SORI INTEGER +ITOUCH(60) STATUS INTEGER +ISTAT TOTTMP REAL*8 ETOT