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. * * ### prepSCF #### Prepares an SCF process (orthogonalizes orbitals, calculates orbital energies, etc)
Source file: prepSCF.f
I/O Operations: Unit ID Unit No Access Form Operation * SEQ FMTD W IOUT6 SEQ FMTD W Operation codes A=rewind,B=backspace,C=close,E=endfile I=inquire,O=open,R=read,W=write
External Functions and Subroutines Called SUBROUTINE CHECKORTHO, EA, EAB SUBROUTINE EABDFT, EADFT, ETOTAL, ETOTALDFT SUBROUTINE MPOLEMOM, NORM, ORTHO, PRTTOTEN SUBROUTINE RFDEXCH
Local Variables (+ indicates altered content) INTEGER +I, +IORB, +IPRTLEV0, +JORB
Referenced Common Block Variables (+ indicates altered content) ADDRESS1 INTEGER I4B(20), I5B(20) CONFIG INTEGER +NEL, NORB DEBUG INTEGER +IPRINT(1000) ENERG REAL*8 ENG(60), +ENGI(60) INPUTD1 INTEGER IDUMP, IFORM INPUTD1 INTEGER IMETHOD, INI IOCHAN INTEGER IOUT6 SCFI INTEGER +ISLAT SORI INTEGER +IPRTLEV, +ITOUCH(60)