Argument Definitions (+ indicates altered content) REAL*8 E(*), EXCP(*), F0(*), GRHOT(*) REAL*8 GRHOTDOWN(*), GRHOTUP(*) REAL*8 POT(*), PSI(*), RHOT(*), RHOTDOWN(*) REAL*8 RHOTUP(*), WGT1(*), WGT2(*), WK0(*) REAL*8 WK1(*), WK10(*), WK11(*), WK12(*) REAL*8 WK13(*), +WK2(*), WK3(*)
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. * * ### etotalDFT ### Calculates total energy using several DFT functionals
Source file: etotalDFT.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
External Functions and Subroutines Called REAL*8 DOT, ECLYPTOT, ECVWNTOT, EXBE88 REAL*8 EXPW86, EXPW91, EXXALPHA SUBROUTINE ADD, AXPY, COPY, DIFFMU SUBROUTINE DIFFNU, N2F, PROD, PROD2 SUBROUTINE PUTIN, PUTOUT, SCAL, TESTN2F SUBROUTINE TESTNFNG
Local Variables (+ indicates altered content) INTEGER +I, +IBORB, +IBPOT, +IORB INTEGER +ISIORB, +ISIPOT, +NMUT, +NORB2 REAL*8 +OC, +W, +WCORR, +WEX REAL*8 +WNDC, +WONEEL
Referenced Common Block Variables (+ indicates altered content) ADDRESS1 INTEGER I1B(60), I2B(60) ADDRESS3 INTEGER I1SI(60), I2SI(60) ADDRESS5 INTEGER I1MU(60) CONFIG INTEGER NEL, NORB CONSFP REAL*8 TWO CONSINT INTEGER IONE DEBUG INTEGER IPRINT(1000) ENERG REAL*8 +ENGT(60) ENERGY REAL*8 +EDFTCORR, +ENCOUL ENERGY REAL*8 +ENCOULDFT ENERGY REAL*8 +ENEXCH, +ENEXCHDFT ENERGY REAL*8 +ENKIN, +ENNUCEL ENERGY REAL*8 +ENTOT GRIDI INTEGER MXSIZE, 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) SCFI INTEGER IDFTCORR, IDFTEX SORWK INTEGER +ISYM TOTTMP REAL*8 +ETOT, +EVT TOTTMP REAL*8 +VIRRAT, +VK(60) TOTTMP REAL*8 +VKT, +VN(60) TOTTMP REAL*8 +VNT