Argument Definitions (+ indicates altered content) REAL*8 EXCP(*), F2(*), F4(*), POT(*) REAL*8 +PSI(*), WGT2(*), WK0(*)
Description * Copyright (C) 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. * * ### initHF ### This routine initializes molecular orbitals as linear combinations of Hartree-Fock functions (taken from the qrhf program) 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: initHF.f
I/O Operations: Unit ID Unit No Access Form Operation * SEQ FMTD W OUF2DHF1 =8 SEQ FMTD OR OUF2DHF2 =9 SEQ FMTD OR 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 SQRT
External Functions and Subroutines Called REAL*8 FACTOR, FLP, PLEGENDG SUBROUTINE INITPOT, NORM94
Parameter Variables Used INTEGER NHFORB (NHFORB = 20) INTEGER NGRIDPTS (NGRIDPTS = 3000) INTEGER IORD (IORD = 3) INTEGER OUF2DHF1 (OUF2DHF1 = 8) INTEGER OUF2DHF2 (OUF2DHF2 = 9)
Local Variables (+ indicates altered content) CHARACTER*8 +ATOM1, +ATOM2, +TERM1, +TERM2 INTEGER +I, +IGP, +IHF1, +IHF2 INTEGER +ILABEL, +IMU, +IN, +INIOFF INTEGER +IORB, +ISHIFT, +J, +L1 INTEGER +L2, +LHF1(NHFORB) INTEGER +LHF2(NHFORB), +M1, +M2 INTEGER +MXMAX1, +MXMAX2, +N1, +N2 INTEGER +NHF1(NHFORB), +NHF2(NHFORB) INTEGER +NWF1, +NWF2 REAL*8 +COSTH1, +COSTH2, +EHF1(NHFORB) REAL*8 +EHF2(NHFORB), +PHF1(NHFORB,NGRIDPTS) REAL*8 +PHF1T(NGRIDPTS), +PHF2(NHFORB,NGRIDPTS) REAL*8 +PHF2T(NGRIDPTS), +PSI1, +PSI1PREV REAL*8 +PSI2, +PSI2PREV, +QC1(NHFORB) REAL*8 +QC2(NHFORB), +R1T, +R2T REAL*8 +RHF1(NGRIDPTS), +RHF2(NGRIDPTS) REAL*8 +RR, +SHN1, +SHN2, XNORM REAL*8 +Z, +ZHF1, +ZHF2
Referenced Common Block Variables (+ indicates altered content) ADDRESS1 INTEGER I1B(60) COMPATAB CHARACTER*8 BOND(60), GUT(60) COMPATAB INTEGER IORN(60) CONFIG INTEGER NORB CONSFP REAL*8 PII, PRECIS CONSFP REAL*8 ZERO DEBUG INTEGER IPRINT(1000) GRIDI INTEGER MXNMU, NNI GRIDR REAL*8 VETA(1500) GRIDR REAL*8 VETASQ(1500) GRIDR REAL*8 VXI(2500) GRIDR REAL*8 VXISQ(2500) HYDINI REAL*8 CO1(60), CO2(60) INPUTD2 REAL*8 R, Z1 INPUTD2 REAL*8 Z2 ORBITI INTEGER MGX(9,60)