Argument Definitions (+ indicates altered content) INTEGER IORB REAL*8 E(*), EXCP(*), F0(*), F4(*) REAL*8 POT(*), PSI(*), WGT1(*), WGT2(*) REAL*8 +WK0(*), 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. * * ### locenergy ### Calculates the locale energy for a given orbital.
Source file: locenergy.f
I/O Operations: Unit ID Unit No Access Form Operation IOUTMAT SEQ FMTD O W IOUTMAT C * 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 GENERIC*8 SQRT
External Functions and Subroutines Called SUBROUTINE ADD, AXPY, COPY, DIFFMU SUBROUTINE DIFFNU, LEEXACT1, PROD, PRODA SUBROUTINE PRODAS, PRTMAT, PUTIN, PUTOUT SUBROUTINE SCAL
Local Variables (+ indicates altered content) CHARACTER*13 +FN INTEGER +I, +I1BEG, +I1BEG1, +I2BEG INTEGER +I2BEG1, +I3BEG, +IBEG, +IHC INTEGER +IM, +IMAX, +IN, +IORB1 INTEGER +IOUTMAT, +IPC, IPE, +KEX INTEGER +NGEX, +NGORB, +NGORB1, +NGPOT INTEGER +NGPOT1, +NGRID, +NGRID2, +NMUT REAL*8 +OC, +W, +W1, +W2 REAL*8 +WK2MAX, +WTWOEL
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 CHARACTER*8 BOND(60) COMPATAB INTEGER ILC(1830) COMPATAB INTEGER IORN(60) CONFIG INTEGER NEL, NORB CONSFP REAL*8 ZERO CONSINT INTEGER IONE DEBUG INTEGER IDBG(1000) ENERG REAL*8 ENG(60) GRIDI INTEGER MXNMU, MXSIZE GRIDI INTEGER NNI GRIDR REAL*8 VMU(2500) GRIDR REAL*8 VNI(1500) NOENG REAL*8 +ENGO(3600) OPCOM REAL*8 GEC(7200) ORBIT INTEGER ISYMORB(60) ORBITR REAL*8 OCC(60) SORWK INTEGER +ISYM
Argument Definitions (+ indicates altered content) REAL*8 ORB(NNI,MXNMU), VT(NNI,MXNMU)
Description ### leexact1 ###
Source file: locenergy.f
I/O Operations: Unit ID Unit No Access Form Operation * SEQ FMTD W Operation codes A=rewind,B=backspace,C=close,E=endfile I=inquire,O=open,R=read,W=write
Intrinsic Functions Called GENERIC*8 ABS, EXP, SQRT
Local Variables (+ indicates altered content) INTEGER +IDEV2, +IMU, +IORB, +IPB INTEGER +IPOINTS REAL*8 +C1, +D1, +DDNOM, +DEV1 REAL*8 +DEV2, +DNUM, +E, +R1 REAL*8 +R1MAX, +S1, +S2, +S3 REAL*8 +T, +W
Referenced Common Block Variables (+ indicates altered content) CONSFP REAL*8 PII, PRECIS CONSFP REAL*8 ZERO CONSINT INTEGER +IZERO DEBUG INTEGER IDBG(1000) ENERG REAL*8 ENG(60) GAUSS20 INTEGER NPBASIS GAUSS20 REAL*8 PRIMCOEF(60,650) GAUSS20 REAL*8 PRIMEXP(650) GRIDI INTEGER MXNMU, NNI GRIDR REAL*8 VETA(1500) GRIDR REAL*8 VXI(2500) INPUTD1 INTEGER +INI INPUTD2 REAL*8 R, Z1