Argument Definitions (+ indicates altered content)

INTEGER +NEW LOGICAL*1 LD REAL*8 ACFG, +CFGTOL, +ETOTAL, +SCFTOL

Description

Copyright (C) 1978 Charlotte Froese Fisher Copyright (C) 2012 Jacek Kobus The scf subroutine determines self-consistent wave functions (either all or those outside the fixed core)

Source file:	scf.f

I/O Operations:

Unit ID Unit No Access Form Operation IUH SEQ FMTD R 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 SQRT

External Functions and Subroutines Called

SUBROUTINE ARRAY, DE, DIAG, GRANGE SUBROUTINE ORTHOG

Parameter Variables Used

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

Local Variables (+ indicates altered content)

INTEGER +I, +II, IREL, +J INTEGER +JJ, +NC, +NCM LOGICAL*1 +ECONV, +LAST REAL*8 +DP, +DP1, REL, +Z2

Referenced Common Block Variables (+ indicates altered content)

HMATRX REAL*8 +ET(40,40) INOUT INTEGER IUH, OUC LABEL CHARACTER*4 EL(MAXORB) PARAM INTEGER IB, +IC PARAM INTEGER ID, MAXNSCF PARAM INTEGER NCFG, NO PARAM INTEGER NWF PARAM REAL*8 H, RHO PARAM REAL*8 RMAX, +TOL, Z PARAM1 INTEGER +NSCF PARAM1 REAL*8 D0 PARAM2 REAL*8 CFGTOLDEF PARAM2 REAL*8 SCFTOLDEF PARAM2 REAL*8 TOLDEF TEST LOGICAL*1 +CONV, +FAIL TEST LOGICAL*1 OMIT, ORTHO WAVE INTEGER +IPR WAVE REAL*8 DPM(MAXORB) WAVE REAL*8 SUM(MAXORB)