Description

Copyright (C) 1978 Charlotte Froese Fisher Copyright (C) 2012 Jacek Kobus The wavefn subroutine determins the initial estimates of the wave functions.

Source file:	wavefn.f

I/O Operations:

Unit ID Unit No Access Form Operation IUF 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 ABS, EXP, SQRT

External Functions and Subroutines Called

REAL*8 HL, HNORM, HWF, QUADR

Parameter Variables Used

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

Local Variables (+ indicates altered content)

CHARACTER*4 +ELT CHARACTER*8 +TITLE(3,3) INTEGER +I, +II, +IM, +J INTEGER +K, +M REAL*8 +PN, +PNN, +ZZ2

Referenced Common Block Variables (+ indicates altered content)

COEFF REAL*8 A(MAXORB,MAXORB,5) INOUT INTEGER IUF, 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 +R(MAXNO), +R2(MAXNO) MCOMMBLOCK REAL*8 +RR(MAXNO) MCOMMBLOCK REAL*8 +Y(MAXORB,MAXNO) PARAM INTEGER IB, NO PARAM INTEGER NWF PARAM REAL*8 H, +RHO, Z PARAM0 INTEGER IZERO PARAM1 REAL*8 D0, D1 PARAM1 REAL*8 D2, D5 REL INTEGER +IREL REL REAL*8 +DLR(MAXORB) REL REAL*8 +ZRL(MAXORB) TEMP1 INTEGER IND(MAXORB) TEMP1 REAL*8 +ATM(MAXORB) TEMP1 REAL*8 +TRM(MAXORB) TEMP1 REAL*8 +ZZ(MAXORB) TEST LOGICAL*1 ORTHO WAVE REAL*8 +AZ(MAXORB) WAVE REAL*8 +E(MAXORB,MAXORB) WAVE REAL*8 +EK(MAXORB) WAVE REAL*8 S(MAXORB)