Description

Copyright (C) 1978 Charlotte Froese Fisher Copyright (C) 2012 Jacek Kobus The orthog performs the Schmidt orthogonalization of orbitals

Source file:	orthog.f

I/O Operations:

Unit ID Unit No Access Form Operation OUC 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*8 ABS, SQRT

External Functions and Subroutines Called

INTEGER MMAX, MMAX3 REAL*8 QUADR SUBROUTINE YKF

Parameter Variables Used

INTEGER MAXNO (MAXNO = 29999) INTEGER MAXORB (MAXORB = 20)

Local Variables (+ indicates altered content)

INTEGER +I, +II, +IMAX, IREL INTEGER +J, +J1, +J2, +JJ INTEGER +JM, +JMAX, +JP, +KJ(4) INTEGER +NJ REAL*8 +A1, +A2, +C1, +C2 REAL*8 +DEN, +OV

Referenced Equivalenced Variables (+ indicates altered content)

EQUIV INTEGER +J1 Local Var INTEGER +KJ() Local Var INTEGER +J2 Local Var

Referenced Common Block Variables (+ indicates altered content)

COEFF REAL*8 A(MAXORB,MAXORB,5) INOUT INTEGER OUC LABEL CHARACTER*4 EL(MAXORB) MCOMMBLOCK INTEGER L(MAXORB) MCOMMBLOCK INTEGER MAXV(MAXORB) MCOMMBLOCK INTEGER N(MAXORB) MCOMMBLOCK REAL*8 +P(MAXORB,MAXNO) MCOMMBLOCK REAL*8 +Y(MAXORB,MAXNO) MCOMMBLOCK REAL*8 YK(MAXNO) PARAM INTEGER IB, NO PARAM INTEGER NWF PARAM0 INTEGER ITWO, IZERO PARAM1 REAL*8 D0, D1 ROTORB INTEGER +IL, +K ROTORB INTEGER +MX ROTORB REAL*8 +D, +DI TEST LOGICAL*1 ORTHO, +OTHER WAVE REAL*8 +AZ(MAXORB)