Description * Copyright (C) 1997-2010 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. * * ### prepGaussCust ### Reads the (customized) output from the GAUSSSIAN94/98 program (gausssianl.out file) c to determine parameters of the basis functions (n, l, m, exponents) c and coefficients of molecular orbitals. The basis can contain functions defined on centres A and B and also at the bond centre. Last modified 7/09/02 This routine extracts data from the customized (long) output (see ISKIP below)
Source file: prepGaussCust.f
I/O Operations: Unit ID Unit No Access Form Operation 7 SEQ FMTD OR * SEQ FMTD W 7 SEQ A 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, SQRT
External Functions and Subroutines Called REAL*8 FACTOR, FACTOR2
Parameter Variables Used INTEGER MAXBASIS (MAXBASIS = 650) REAL*8 SYMTHRESH (SYMTHRESH = 0.001D0)
Local Variables (+ indicates altered content) CHARACTER*3 +CONBT(MAXBASIS) CHARACTER*9 +MATCHSTR CHARACTER*2 +ST INTEGER +I, +IB, +IBC INTEGER +IBFRES(MAXBASIS), +IBPT, +IBR INTEGER +IBRET, +IBRETT, +IBT, +ICENT INTEGER +ICENTRE, +ICOUNT, +IDAVID, +IFBO INTEGER +IFBORD(60), +IFDORD(60) INTEGER +ILABEL, +ILINES, +IORB, +IPB INTEGER +IPRINT0, +IPRINT1, +IPRINT2, +ISKIP INTEGER +J, +K, +L1, +M1 INTEGER +M1ABS, +N1PRIM, +N2PRIM, +N3PRIM INTEGER +NEXPON, +NFBORB REAL*8 +D1, +EXCOEFF(0:60,MAXBASIS) REAL*8 +EXCOEFFM, +EXCOEFFP, +EXPON REAL*8 +SEXPON(3,MAXBASIS)
Referenced Common Block Variables (+ indicates altered content) CONFIG INTEGER NORB CONSFP REAL*8 PII 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) ORBIT INTEGER MM(60)