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. * * ### initAddr ### Determines dimensions of arrays and addresses of particular orbitals and coulomb potentials in cw_orb and cw_coul arrays addresses of exchange potentials v(i,j) in the cw_exch array. With each cw_sth array is associated corresponding address array defining its division into subarrays holding individual orbitals/potentials: cw_orb - i1xx(iorb) cw_coul - i2xx(iorb) cw_exch - i3xx(k) cw_suppl - iaddr4(isuppl) cw_sctch - iaddr5(iscratch) i1b(iorb) - the address of the first element of orbital iorb within cw_orb array (starting address of the iorb-th orbital) i1e(iorb) - the address of the last element of orbital iorb within cw_orb array (ending address of orbital iorb) i1si(iorb) - the size of the cw_orb subarray holding values of the iorb-th orbital i1ng(iorb) - number of grids used by the iorb-th orbital (must be 1 in x2dhf ver. 2.0) i2b(iorb) - the address of the first element of Coulomb potential iorb within cw_coul array (starting address of the iorb-th potential) i2e(iorb) - the address of the last element of Coulomb potential iorb within cw_coul array (ending address of the iorb-th potential) i2si(iorb) - the size of the cw_coul subarray holding values of the iorb-th Coulomb pptential i2ng(iorb) - number of grids used by the iorb-th potential (must be 1 in x2dhf ver. 2.0) i3b(k) - the address of the first element of the exchange potential for the k-th pair of orbitals (iorb1,iorb2): k=iorb1+iorb2*(iorb2-1)/2 i3e(k) - the address of the last element of the exchange potential for the k-th pair of orbitals (iorb1,iorb2) i3si(k) - the size of the cw_exch subarray holding values of exchange potential for the k-th pair of orbitals i3ng(k) - number of grids needed to define the k-th exchange potential ilc(k) - 0, 1 or 2 indicating the number of exchange potentials for a given pair of orbitals i3xk(iorb1,iorb2) - the index k of exchange potential corresponding to the pair of orbitals iorb1 and iorb2 Subarrays of cw_suppl and cw_sctch are defined accordingly by i4xx and i5xx arrays. We assume no more than maxorb orbitals and Coulomb potentials and consequently no more than (maxorb*(maxorb+1)/2) exchange potentials.
Source file: initAddr.f
I/O Operations: Unit ID Unit No Access Form Operation * SEQ FMTD W IOUT6 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*4 MIN
Local Variables (+ indicates altered content) INTEGER +I, +I3BEG, +I3BFIN, +I3BOFFSET INTEGER +IBEG, +IEND, +IORB, +IORB1 INTEGER +IORB2, +IREC, +K, +L INTEGER +L1CUR, +L2CUR, +L3CUR, +L5CUR INTEGER +MXSIZE8, +NGDS, +NGRID, +NONS
Referenced Common Block Variables (+ indicates altered content) ADDRESS1 INTEGER +I1B(60), +I2B(60) ADDRESS1 INTEGER +I3B(1830) ADDRESS1 INTEGER +I4B(20), +I5B(20) ADDRESS2 INTEGER +I1E(60), +I2E(60) ADDRESS2 INTEGER +I3E(1830) ADDRESS2 INTEGER +I4E(20), +I5E(20) ADDRESS3 INTEGER +I1SI(60), +I2SI(60) ADDRESS3 INTEGER +I3SI(1830) ADDRESS3 INTEGER +I4SI(20), +I5SI(20) ADDRESS4 INTEGER I1NG(60), I2NG(60) ADDRESS4 INTEGER +I3NG(1830) ADDRESS4 INTEGER +I4NG(20), +I5NG(20) ADDRESS5 INTEGER +I1MU(60), +I2MU(60) ADDRESS5 INTEGER +I3MU(1830) ADDRESS6 INTEGER +I3BREC(60,60) ADDRESS6 INTEGER +I3BRECK(60,60) ADDRESS6 INTEGER +I3BTV(60,60) ADDRESS6 INTEGER +I3NEXCP(60) ADDRESS6 INTEGER +I3XK(60,60) ADDRESS6 INTEGER +I3XPAIR(60,60) ADDRESS6 INTEGER +I3XREC1(1860) ADDRESS6 INTEGER +I3XREC2(1860) COMPATAB INTEGER +ILC(1830) CONFIG INTEGER +NEXCH, NORB DEBUG INTEGER IDBG(1000) DEBUG INTEGER IPRINT(1000) DIMES INTEGER MAXORB GRIDI INTEGER IEMU(10), MXNMU GRIDI INTEGER MXSIZE, NGRIDS GRIDI INTEGER NNI IADDRESS7 INTEGER +I3ORB1(1860) IADDRESS7 INTEGER +I3ORB2(1860) INPUTD1 INTEGER IFORM, IMETHOD IOCHAN INTEGER IOUT6 LENGTHS INTEGER LENGTH1, LENGTH2 LENGTHS INTEGER LENGTH3, LENGTH4 LENGTHS INTEGER LENGTH5, NSCTCH LENGTHS INTEGER NSUPPL ORBIT INTEGER LL(60)