Argument Definitions (+ indicates altered content)

REAL*8 ETT

Description

Copyright (C) 1978 Charlotte Froese Fisher Copyright (C) 2012 Jacek Kobus The summary subroutine evaluates and prints the total energy and its contributions and also various one-electron integrals

Source file:	summry.f

I/O Operations:

Unit ID Unit No Access Form Operation OUC SEQ FMTD W OUD 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

External Functions and Subroutines Called

REAL*8 FK, GK, HL, QUADR REAL*8 RK, SM, SN, V SUBROUTINE ECOUL

Parameter Variables Used

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

Local Variables (+ indicates altered content)

CHARACTER*4 +BL4 CHARACTER +D, +F, +G INTEGER +I, +I1, +I2, +II INTEGER INDMC, +IW(5), +J, +J1 INTEGER +J2, +K, +KF, +KK INTEGER +LBMAX, +LI, +LJ, +MINV INTEGER +N1, +N2, NTRGST, +NWF11 REAL*8 +C, +CC, CE, +CEDFT REAL*8 +CN(3,4,4), +CONT, +CV(3,4,3), +EII REAL*8 +EKINP, +EKT, +EN, +ENPOT REAL*8 +EPOTL, +OUT(5), +QI, +QJ REAL*8 +R1, +R3(20), +R4, +RATIO REAL*8 +RH, +RM, +RMM, +SC REAL*8 +SP, +SS(3), +XEN

Referenced Common Block Variables (+ indicates altered content)

COEFF REAL*8 A(MAXORB,MAXORB,5) COEFF REAL*8 B(MAXORB,MAXORB,5) INOUT INTEGER OUC, OUD INOUT INTEGER OUF LABEL CHARACTER*8 ATOM LABEL CHARACTER*4 EL(MAXORB) LABEL CHARACTER*8 TERM MCOMMBLOCK INTEGER L(MAXORB) MCOMMBLOCK INTEGER N(MAXORB) PARAM INTEGER IB, NCFG PARAM INTEGER NWF PARAM REAL*8 Z PARAM0 INTEGER IFOUR, IONE PARAM0 INTEGER ITWO, IZERO PARAM1 REAL*8 D0, D1 PARAM1 REAL*8 D2, D3 PARAM1 REAL*8 D5 REL INTEGER IREL STATE INTEGER I1R(300), I2R(300) STATE INTEGER ILI(MAXORB) STATE INTEGER ILJ(MAXORB) STATE INTEGER ILO(MAXORB) STATE INTEGER J1R(300), J2R(300) STATE INTEGER JLO(MAXORB) STATE INTEGER KR(300), LQ(MAXORB) STATE INTEGER NCLI(MAXORB) STATE INTEGER NCLJ(MAXORB) STATE INTEGER NL, NR STATE REAL*8 CL(MAXORB) STATE REAL*8 QC(MAXORB,40) STATE REAL*8 WT(40) WAVE REAL*8 AZ(MAXORB) WAVE REAL*8 E(MAXORB,MAXORB) WAVE REAL*8 EK(MAXORB) WAVE REAL*8 +S(MAXORB) WAVE REAL*8 SUM(MAXORB)