Argument Definitions (+ indicates altered content) REAL*8 EXCP(*), F2(*), F4(*), POT(*) REAL*8 PSI(*), WGT2(*), WK0(*)
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. * * ### initHyd ### This routine initializes molecular orbitals as linear combinations of hydrogenic functions on centres A and B. In the case of HF or HFS calculations Coulomb (exchange) potentials are approximated as a linear combination of Thomas-Fermi (1/r) potentials of the two centres; if method OED is chosen the potential functions are set to zero.
Source file: initHyd.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
External Functions and Subroutines Called SUBROUTINE AXPY, HYDROGENORBA SUBROUTINE HYDROGENORBB, INITPOT, ZEROARRAY
Local Variables (+ indicates altered content) INTEGER +I1BEG, +IORB, +L1, +L2 INTEGER +M1, +M2, +N1, +N2 INTEGER +NGORB, +NORBT REAL*8 +EZ1, +EZ2
Referenced Common Block Variables (+ indicates altered content) ADDRESS1 INTEGER I1B(60) ADDRESS3 INTEGER I1SI(60) CONFIG INTEGER NORB CONSFP REAL*8 ZERO CONSINT INTEGER IONE HYDINI REAL*8 CO1(60), CO2(60) HYDINI REAL*8 EZA1(60), EZA2(60) INPUTD1 INTEGER INI ORBITI INTEGER MGX(9,60)