Argument Definitions (+ indicates altered content) REAL*8 EXCP(*), F2(*), F4(*), POT(*) REAL*8 +PSI(*), WGT2(*), WK0(*)
Description * 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. * * ### initGauss ### Molecular orbitals are initialized as a linear combination of Gaussian orbitals. Parameters of the orbitals and the coeeficients are provided by the GAUSSIAN program. Coulomb (HF) potentials are initialized as a linear combination of -ez1/r1 and -ez2/r2. For the initialization of exchange potentials see routine tfpot.
Source file: initGauss.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
External Functions and Subroutines Called REAL*8 PLEGENDG SUBROUTINE GAUSS_OVLAP, INITPOT, NORM94
Parameter Variables Used REAL*8 EXP_MAX (EXP_MAX = 700.D0) REAL*8 THNORM2 (THNORM2 = 1.D-2) REAL*8 THNORM3 (THNORM3 = 1.D-2)
Local Variables (+ indicates altered content) INTEGER +I, +IC1, +ICEN1, +ICEN2 INTEGER +ICEN3, +IGAUSS, +IGP, +IMU INTEGER +IN, +INIOFF, +IORB, +IORBNORM INTEGER +IPB, +IPNZERO, +IPRT, +ISHIFT INTEGER +L1, +M1, +NC2, +NGRID INTEGER +NORBT REAL*8 +C1, +C1SUM, +COSTH1, +D1 REAL*8 +D1R, +DL1, +EXPT, +FN1 REAL*8 +FNORM, +PSI00, +PSI01, +PSI1 REAL*8 +R1, +SHN1, +XNORM, +XNORM_PREV REAL*8 +XNORM_PRV, +Z
Referenced Common Block Variables (+ indicates altered content) ADDRESS1 INTEGER +I1B(60) ADDRESS3 INTEGER I1SI(60) COMPATAB CHARACTER*8 BOND(60), GUT(60) COMPATAB INTEGER IORN(60) CONFIG INTEGER NORB CONSFP REAL*8 PRECIS DEBUG INTEGER +IDBG(1000) GAUSS20 INTEGER ICGAU(650) GAUSS20 INTEGER LPRIM(650) GAUSS20 INTEGER MPRIM(650) GAUSS20 INTEGER NPBASIS GAUSS20 REAL*8 FNGAU2(650) GAUSS20 REAL*8 PRIMCOEF(60,650) GAUSS20 REAL*8 PRIMEXP(650) GAUSS20 REAL*8 SHNGAU(650) GRIDI INTEGER MXNMU, NNI GRIDR REAL*8 VETA(1500) GRIDR REAL*8 VETASQ(1500) GRIDR REAL*8 VXI(2500) GRIDR REAL*8 VXISQ(2500) INPUTD1 INTEGER INI INPUTD2 REAL*8 R ORBIT INTEGER MM(60)