Argument Definitions (+ indicates altered content) INTEGER CW_SOR(*), IORB REAL*8 B(*), D(*), E(*), EXCP(*) REAL*8 F0(*), F1(*), F2(*), F4(*) REAL*8 FOCK1(*), FOCK2(*), +LHS(*), POT(*) REAL*8 PSI(*), RHS(*), WGT2(*), WK0(*) REAL*8 +WK1(*), WK2(*), WK3(*), WK4(*) REAL*8 WK5(*), WK6(*), WK7(*), WK8(*) REAL*8 WK9(*)
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. * * ### orbMCSOR ### Evaluates the Fock potential for a given orbital, sets up the right-hand side of the Poisson equation for that orbital and performs a few MCSOR iterations.
Source file: orbMCSOR.f
External Functions and Subroutines Called SUBROUTINE FOCK, FOCKDFT, MCSOR SUBROUTINE ORBASYMPTDET, ORBASYMPTSET SUBROUTINE PUTIN, PUTIN2, PUTIN3, PUTIN4 SUBROUTINE PUTOUT, PUTOUT34
Local Variables (+ indicates altered content) INTEGER +I, +IBORB, +IBORB1, +IG INTEGER +II, +IJ, +IOFFS1, +IOFFST INTEGER +ITR1, +ITR2, +J, +NMUT REAL*8 WK10, WK11
Referenced Common Block Variables (+ indicates altered content) ADDRESS1 INTEGER I1B(60) ADDRESS4 INTEGER I1NG(60) ADDRESS5 INTEGER I1MU(60) DERIV3 REAL*8 DIAG(10), DMU1(4,10) DERIV3 REAL*8 DMU2(4,10) GRIDI INTEGER IEMU(10), IOFFS(10) GRIDI INTEGER NGRIDS, NGSIZE(10) GRIDI INTEGER NMU(10), NNI INDEX INTEGER IADEX1(20) INDEX INTEGER IADEX2(20) INDEX INTEGER IADEX3(20) INDEX INTEGER IADEXT(20) INDEX INTEGER IADNOR(20) INDEX INTEGER INGR1(4,10) INDEX INTEGER INGR2(4,10) INDEX INTEGER +NGRD1, +NGRD6A INDEX INTEGER +NGRD6B, +NGRD7 ORBIT INTEGER ISYMORB(60) SCFI INTEGER ISLAT SORI INTEGER MAXSOR1, MAXSORORB(60) SORR REAL*8 OVFORB(10) SORWK INTEGER +IFILL, +ISYM SORWK INTEGER +MUOFFS SORWK REAL*8 +DMU1T(4), +DMU2T(4) SORWK REAL*8 +OMEGA, +OMEGA1
Argument Definitions (+ indicates altered content) INTEGER INDX1(*), INDX2(*), INDX6A(*), INDX6B(*) INTEGER INDX7(*), MAXSOR REAL*8 B(*), D(*), +FUN(*), LHS(*) REAL*8 RHS(*)
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. * * ### mcsor1 ### Performs one iteration of the sor process applied to the equation (diagonal part of the differentiation operator, i.e. the coefficient multiplying fun(ni,mi) is included in lhs array) { d2(mi) + b(mi)*d1(mi) + d2(ni) + d(ni)*d1(ni) + lhs(ni,mi) } fun(ni,mi) = rhs(ni,mi)
Source file: orbMCSOR.f
Local Variables (+ indicates altered content) INTEGER +I, +IJ, +IK, +K REAL*8 +CC, +DDMI1, +DDMI2, +DDNI1 REAL*8 +DDNI2
Referenced Common Block Variables (+ indicates altered content) DERIV3 REAL*8 DNI1(4), DNI2(4) DERIV3 REAL*8 EXEVEN(5) INDEX INTEGER NGRD1, NGRD6A INDEX INTEGER NGRD6B, NGRD7 INDEX INTEGER NNI1, NNI2 INDEX INTEGER NNI3, NNI4 INDEX INTEGER NNI5 SORWK INTEGER IFILL, ISYM SORWK REAL*8 DMU1T(4), DMU2T(4) SORWK REAL*8 OMEGA, OMEGA1