Argument Definitions (+ indicates altered content) INTEGER IORB1, IORB2 REAL*8 E(*), EXCP(*), F0(*), POT(*) REAL*8 PSI(*), WGT1(*), WGT2(*), WK0(*) REAL*8 WK1(*), 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. * * ### Eab1DFT ### Evaluates off-diagonal Lagrange multipliers in cases of a local exchange approximation ipc12=iorb1+(iorb2-1)*norb ipc21=iorb2+(iorb1-1)*norb e(iorb2,iorb1) = e(2,1) = engo(ipc21)=<1|T_k +V_n+V_C-V_x|2> e(iorb1,iorb2) = e(1,2) = engo(ipc12)=<2|T_k +V_n+V_C-V_x|1>
Source file: Eab1DFT.f
Intrinsic Functions Called DOUBLE PRECISION DBLE GENERIC*4 MIN
External Functions and Subroutines Called REAL*8 DOT SUBROUTINE ADD, AXPY, COPY, DIFFMU SUBROUTINE DIFFNU, PROD, PROD2, PRODA SUBROUTINE PUTIN, PUTOUT, ZEROARRAY
Local Variables (+ indicates altered content) INTEGER +I1BEG1, +I1BEG2, +IBORB, +IBORB1 INTEGER +IBORB2, +IBPOT, +IORB, +IPC1 INTEGER +IPC12, +IPC2, +ISIORB1, +ISIORB2 INTEGER +ISIPOT, LENGHT3, +NGORB, +NGORB1 INTEGER +NGORB2, +NGPOT1, +NGPOT2, +NGRID INTEGER +NMUT, +NORB2 REAL*8 +OC, +W, +WONEEL, +WTWOEL
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 NORB CONSFP REAL*8 ZERO CONSINT INTEGER IONE GRIDI INTEGER MXSIZE, NNI NOENG REAL*8 +ENGO(3600) ORBIT INTEGER ISYMORB(60) ORBIT INTEGER MM(60) ORBITI INTEGER IGE(60) ORBITR REAL*8 OCC(60) SORWK INTEGER +ISYM