Argument Definitions (+ indicates altered content) 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. * * ### printResults #### Prints total energy and its components, orbital energies, multipole moments, etc upon completion of the SCF process
Source file: printResults.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
Intrinsic Functions Called DOUBLE PRECISION DBLE GENERIC*8 ABS, SQRT
External Functions and Subroutines Called SUBROUTINE CHECKORTHO, CHECKPOT, CHECKSYM SUBROUTINE ETOTAL, ETOTALDFT, ETOTALGAUSS SUBROUTINE LOCENERGY, NUCLDER, PROPET2, PRTTOTEN SUBROUTINE RADIALDEN, SCAL, SCMC, SEPARATOR
Local Variables (+ indicates altered content) INTEGER +I, +IBEG, +INUCLDER, +IORB INTEGER +JORB, +NGRID REAL*8 +ETOT_FINAL, +TCPU, +XNORM REAL*8 +ZAREA
Referenced Common Block Variables (+ indicates altered content) ADDRESS1 INTEGER I1B(60), I4B(20) ADDRESS1 INTEGER I5B(20) ADDRESS3 INTEGER I1SI(60) COMPATAB CHARACTER*8 BOND(60), GUT(60) COMPATAB INTEGER IORN(60) CONFIG INTEGER NORB CONSINT INTEGER IONE DEBUG INTEGER +IPRINT(1000) DIMES REAL*8 HOMOLEVL ENERG REAL*8 ENG(60) ENERGY REAL*8 EDFTCORR, ENCOUL ENERGY REAL*8 ENCOULDFT ENERGY REAL*8 ENEXCH, ENEXCHDFT ENERGY REAL*8 ENKIN, ENNUCEL INPUTD1 INTEGER IFERMI, +IMETHOD INPUTD2 REAL*8 R, Z1 INPUTD2 REAL*8 Z2 IOCHAN INTEGER IOUT6, IPRINT16 ORBITR REAL*8 AREA(60) SCFI INTEGER IBREAK, IDFT SCFI INTEGER +IDFTCORR, +IDFTEX SCFI INTEGER ISCMC, +ISLAT SCFR INTEGER ISCF SCFR REAL*8 TLAGRA, TMOMEN SCFR REAL*8 TORTHO, TRAYL SCFR REAL*8 TRELAX, TTOTEN TOTTMP REAL*8 ETOT