Argument Definitions (+ indicates altered content) INTEGER IORB REAL*8 E(*), EXCP(*), F0(*), POT(*) REAL*8 PSI(*), WGT1(*), WGT2(*), WK0(*) REAL*8 WK1(*), WK10(*), WK11(*), WK12(*) REAL*8 WK13(*), WK2(*), WK3(*), WK4(*) REAL*8 WK5(*), WK6(*), WK7(*), WK8(*) REAL*8 WK9(*)
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. * * ### etotalOrb ### Calculates total energy in the case of exchange potentials being kept on a disk during SCF cycles, i.e. by summing up contributions due to a given orbital
Source file: etotalOrb.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 GENERIC*4 MIN
External Functions and Subroutines Called REAL*8 DOT SUBROUTINE ADD, COPY, DIFFMU, DIFFNU SUBROUTINE EXCONT, EXINT, PROD, PROD2 SUBROUTINE PUTIN, PUTOUT, SCAL
Local Variables (+ indicates altered content) INTEGER +IBEX, +IBORB, +IBORB1, +IBORB2 INTEGER +IBPOT, +IBPOT1, +IBPOT2, +IEX INTEGER +IEX1, +IORB1, +IORB2, +ISIEX INTEGER +ISIEX1, +ISIORB, +ISIORB1, +ISIORB2 INTEGER +ISIPOT, +ISIPOT1, +ISIPOT2, +NGRID INTEGER +NMUT, +NMUT1, +NMUT2, +NORB2 REAL*8 +EPSCHARGE, +OC, +OC1, +OC2 REAL*8 OCX1, OCX2, +W, +WDCOUL REAL*8 +WEX1, +WEX2, +WNDC, +WONEEL
Referenced Common Block Variables (+ indicates altered content) ADDRESS1 INTEGER I1B(60), I2B(60) ADDRESS1 INTEGER I3B(1830) ADDRESS3 INTEGER I1SI(60), I2SI(60) ADDRESS3 INTEGER I3SI(1830) ADDRESS5 INTEGER I1MU(60) COMPATAB INTEGER ILC(1830) CONFIG INTEGER NEL, NORB CONSFP REAL*8 ONE CONSINT INTEGER IONE DEBUG INTEGER IPRINT(1000) ENERG REAL*8 ENG(60), +ENGT(60) GRIDI INTEGER NNI INPUTD2 REAL*8 R, Z1 INPUTD2 REAL*8 Z2 IOCHAN INTEGER IOUT6 ORBIT INTEGER ISYMORB(60) ORBIT INTEGER MM(60) ORBITR REAL*8 OCC(60) SORWK INTEGER +ISYM TOTTMP INTEGER +ICTOT, +IREADY TOTTMP REAL*8 +EPOTT, +ETOT TOTTMP REAL*8 +EVT, +VIRRAT TOTTMP REAL*8 +VK(60), +VKT TOTTMP REAL*8 +VN(60), +VNT