Argument Definitions (+ indicates altered content) INTEGER II
Description Copyright (C) 1978 Charlotte Froese Fisher Copyright (C) 2012 Jacek Kobus The quasirelativistic potential modifies solutions of the Fock equations (orbitals and potentials). Its asymptotic behaviour near the origin is needed to provide correct starting values for the solutions. But this behaviour is determined by the asymptotic behaviour of the Coulomb and local exchange potentials (used in the correction). We assume that the asymptotic behaviour is of the form: V_C -V_{lx} = z_1 r + z_2 r^2 + z_3 r^3 z_1 parameter is used to modify the starting values of orbitals (see solve and start). It is also used by quadr when evaluating the [0..rho] part of the integral.
Source file: gencoeff.f
I/O Operations: Unit ID Unit No Access Form Operation * SEQ FMTD W OUC 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 REAL*8 ZVAR SUBROUTINE DGELS
Parameter Variables Used INTEGER MAXNO (MAXNO = 29999) INTEGER MAXORB (MAXORB = 20) INTEGER LDA (LDA = 3) INTEGER MA (MA = 3) INTEGER NA (NA = 3)
Local Variables (+ indicates altered content) INTEGER +I, INFO, +LWORK REAL*8 +A(LDA,3), +AT, +AT1, +AT2 REAL*8 +B(LDA,1), WORK(10*MA*NA)
Referenced Common Block Variables (+ indicates altered content) DEBUG INTEGER IDBG(100) INOUT INTEGER OUC MCOMMBLOCK REAL*8 R(MAXNO), RR(MAXNO) PARAM0 INTEGER IONE REL REAL*8 VXCH(MAXNO) REL REAL*8 +Z1