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Initial cleaning of uninitialized variables.

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This commit is contained in:
Theresa Windus 2000-10-23 16:24:13 +00:00
parent 0ab5e523dc
commit 130c1614ef
18 changed files with 46 additions and 56 deletions
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18
src/rimp2/rimp2.F
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@ -1,5 +1,5 @@
Logical Function RIMP2( RTDB )
C$Id: rimp2.F,v 1.44 2000-02-04 20:13:28 mg201 Exp $
C$Id: rimp2.F,v 1.45 2000-10-23 16:23:48 windus Exp $
Implicit NONE
Integer RTDB
C
@ -46,23 +46,20 @@ C
Parameter (My_Ctx = 'mp2')
C
Integer AOBas, FitBas, Bases(2), Geom
Integer NAOBF, TopSpin, RefSpin, NFit, RefNAO, NFrzOcc, NFrzVir
Integer NAOBF, TopSpin, NFit, RefNAO, NFrzOcc, NFrzVir
Integer ALo(MaxSpin), AHi(MaxSpin), ILo(MaxSpin), IHi(MaxSpin)
Integer RefALo(MaxSpin), RefAHi(MaxSpin), RefILo(MaxSpin),
$ RefIHi(MaxSpin)
Integer NMO(MaxSpin), RefNMO(MaxSpin),I, Me
Integer I, Me
Integer H_Contrib, Contrib_Idx
Double precision Thresh, CorEner, RefEner, TotEner, MinEVal
Character*(80) Title, SCFBasNam, FNVec, FNInt, Approx
character*20 scftype
Character*(80) FNInt, Approx
Character*(255) AOName, AONameT, FitName, FitNameT, JobTitle
Logical Status
Character*(1) Mem_Opt
C
C Handles and indices to for the "correlated" basis
C
Integer H_Occ, H_EVal, H_CorMap
Integer I_Occ, I_EVal, I_CorMap
Integer H_Occ, H_EVal
Integer I_Occ, I_EVal
Integer G_AOXF(MaxSpin)
Integer NCorBF(MaxSpin), MxNCorBF
C
@ -73,9 +70,8 @@ C
C
C Print controls
C
Logical PrInfo, PrWarn, PrRef
Logical PrInfo
C
Logical FullRef, FunnyRef
#ifdef RIMP2_USE_DA
C
Integer MaxDASiz, TotDASiz, Size, SizeB

4
src/rimp2/rimp2_parm.F
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@ -1,13 +1,13 @@
Subroutine RIMP2_Get_Param( RTDB, Thresh, MxTBatch, Mem_Opt,
$ MxEBatch, Approx, MinEVal)
C$Id: rimp2_parm.F,v 1.5 1998-03-17 17:23:04 bernhold Exp $
C$Id: rimp2_parm.F,v 1.6 2000-10-23 16:23:48 windus Exp $
Implicit NONE
Integer RTDB, MxTBatch, MxEBatch(2)
Double precision Thresh, MinEVal
Character*(*) Approx
Character*(*) Mem_Opt
C
Integer Type, I, Junk
Integer Type, Junk
Character*(26) Date
Logical Fail
C

10
src/rimp2/rimp2_v_e2.F
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@ -3,7 +3,7 @@ C NAME
C rimp2_v_e2 -- Evaluate MP2 energy using V-approximation 3 ctr ints.
C
C REVISION
C $Id: rimp2_v_e2.F,v 1.25 1997-04-01 03:43:34 gg502 Exp $
C $Id: rimp2_v_e2.F,v 1.26 2000-10-23 16:23:49 windus Exp $
C
C SYNOPSIS
Logical Function RIMP2_V_E2(D_Int, FNInt, TopSpin, NMO,
@ -99,14 +99,10 @@ C
C
C LOCAL VARIBLES
Integer I, J, ISpin, JSpin, JTop, JTop2
Integer A, B, Alo, Ahi, Blo, BHi, H_B, LDB, AB
Integer Proc
Double Precision DenIJ, Den, Fact, PairE, ESpin
Logical Status, PermSym, SinglePass
Integer Junk
Double Precision Fact, PairE
Logical Status, PermSym
Integer G_bigI, ILo, IHi, NI, G_bigJ, JLo, JHi, NJ, G_bigA, G_BigB
Integer IALo, IAHi, JBLo, JBHi, MyILo, MyIHi, MyJLo, MyJHi
Integer Offset, BBot, BTop, ABot, ATop
Integer HH_PairE, IH_PairE
c$$$ Double precision ChkSum, MxElem
Character*255 String1

3
src/rimp2/rimp2_xf.F
View file

@ -4,7 +4,7 @@ C RIMP2_XF_Driver -- Three-center integral transformation for V
C approximation RIMP2 calculation
C
C REVISION
C $Id: rimp2_xf.F,v 1.4 1997-04-01 03:43:34 gg502 Exp $
C $Id: rimp2_xf.F,v 1.5 2000-10-23 16:23:49 windus Exp $
C
C SYNOPSIS
Logical Function RIMP2_XF_Driver(RTDB, Geom, AOBas, FitBas,
@ -82,7 +82,6 @@ C
Logical Status
Integer ISpin, NA, NI
Integer G_V, G_Out
Integer H_Occ
Double precision MyMaxV, Thresh
Integer Initial_Avail, Final_Avail, Block_Size, NBlocks
Integer LInt, LScr, H_Int, H_Scr, I_Int, I_Scr

4
src/selci/e0mp2.F
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@ -1,6 +1,6 @@
subroutine selci_brdeig
*
* $Id: e0mp2.F,v 1.4 1997-10-31 23:41:59 d3e129 Exp $
* $Id: e0mp2.F,v 1.5 2000-10-23 16:23:52 windus Exp $
*
#include "implicit.fh"
#include "ciinfo.fh"
@ -13,7 +13,7 @@
#include "ciinfo.fh"
#include "cmp2.fh"
character*80 eigins
logical isitthere
c$$$ logical isitthere
c
c subroutine to get orbital eigenvalues to be used in MP pt.
c currently reads ascii eigenvalues from a file called 'eigins'

3
src/selci/rdhint.F
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@ -1,7 +1,7 @@
subroutine selci_rdhint(iflint,ntitle,dtitle,repnuc,nnorbs,
$ inttyp, moints)
*
* $Id: rdhint.F,v 1.5 1997-10-31 23:42:23 d3e129 Exp $
* $Id: rdhint.F,v 1.6 2000-10-23 16:23:53 windus Exp $
*
#include "implicit.fh"
c
@ -16,7 +16,6 @@ c
c
character*80 dtitle(*)
character *(*) moints
dimension nbpsy(8)
real*8 repnuc
c
c read header from integral/dump file

5
src/stepper/stepper_inp.F
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@ -1,5 +1,5 @@
subroutine stepper_input(rtdb)
C $Id: stepper_inp.F,v 1.4 1998-04-21 06:57:24 mdupuis Exp $
C $Id: stepper_inp.F,v 1.5 2000-10-23 16:23:56 windus Exp $
implicit none
#include "rtdb.fh"
#include "mafdecls.fh"
@ -52,7 +52,8 @@ c::local
logical FF, FT
parameter (FF = .false., FT = .true.)
logical oselect, osetmass
integer hsel, ksel, hm, km, him, kim
integer hsel, ksel, hm, him
*needs a fix via geom mass interface:rak: integer km, kim
integer nmode, nat, maxiter
double precision rconvg, rstd, trustc, trustm, trust
double precision convggm, convgg, convge

3
src/symmetry/spgen.F
View file

@ -14,10 +14,9 @@ c***********************************************************************
$ group_name,max_gen,s_vec,oprint)
c
c--->Note: array "gens" in gensym.f = arrray "symops" in spgen.f
C$Id: spgen.F,v 1.3 1996-08-06 22:40:37 gutowski Exp $
C$Id: spgen.F,v 1.4 2000-10-23 16:24:01 windus Exp $
implicit real*8 (a-h,o-z)
character*10 spgnam(230),lyrnam(80),linenam(99),molname(46)
dimension gens(18,4)
dimension tranv(46,3),roto(3,4,30)
dimension igen(1:230,40)
dimension ilgen(1:80,40)

4
src/task/task_dynamics.F
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@ -1,6 +1,6 @@
logical function task_dynamics(rtdb)
*
* $Id: task_dynamics.F,v 1.4 2000-01-05 00:25:53 windus Exp $
* $Id: task_dynamics.F,v 1.5 2000-10-23 16:24:05 windus Exp $
*
implicit none
#include "rtdb.fh"
@ -30,7 +30,7 @@ c
c
logical status
double precision cpu,wall
character*80 key, prefix
character*80 prefix
character*32 theory
c
call ecce_print_module_entry('task dynamics')

5
src/task/task_num_grad.F
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@ -4,7 +4,7 @@
#include "mafdecls.fh"
integer rtdb
*
* $Id: task_num_grad.F,v 1.28 2000-06-17 15:46:45 edo Exp $
* $Id: task_num_grad.F,v 1.29 2000-10-23 16:24:06 windus Exp $
*
#include "inp.fh"
logical analytic
@ -446,7 +446,8 @@ c 3) orthogonal to translations
c
c Return the vectors and the number of vectors.
c
integer i3, i, j, k, info
integer i3, i, j, k
cedo integer info
integer maxat, nwork, maxat3
parameter (maxat = 100, nwork=12) ! Nwork must be at least 6
parameter (maxat3 = 3*maxat)

12
src/task/task_optimize.F
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@ -1,5 +1,5 @@
logical function task_optimize(rtdb)
c $Id: task_optimize.F,v 1.21 2000-02-29 19:18:03 windus Exp $
c $Id: task_optimize.F,v 1.22 2000-10-23 16:24:06 windus Exp $
implicit none
#include "mafdecls.fh"
#include "rtdb.fh"
@ -122,7 +122,7 @@ c
c
end
logical function task_saddle(rtdb)
c $Id: task_optimize.F,v 1.21 2000-02-29 19:18:03 windus Exp $
c $Id: task_optimize.F,v 1.22 2000-10-23 16:24:06 windus Exp $
implicit none
#include "mafdecls.fh"
#include "rtdb.fh"
@ -249,7 +249,7 @@ c
c
end
logical function task_lst(rtdb)
c $Id: task_optimize.F,v 1.21 2000-02-29 19:18:03 windus Exp $
c $Id: task_optimize.F,v 1.22 2000-10-23 16:24:06 windus Exp $
implicit none
#include "mafdecls.fh"
#include "rtdb.fh"
@ -277,11 +277,11 @@ c task:cputime
c task:walltime
c geometry - final geometry from optimization
c
double precision cpu, wall
c$$$ double precision cpu, wall
c
logical status
c$$$ logical status
c
character*32 theory
c$$$ character*32 theory
c
call errquit('lst broken by rjh ',0)
task_lst = .false.

4
src/task/task_thermo.F
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@ -1,6 +1,6 @@
logical function task_thermo(rtdb)
*
* $Id: task_thermo.F,v 1.2 2000-01-05 00:25:53 windus Exp $
* $Id: task_thermo.F,v 1.3 2000-10-23 16:24:06 windus Exp $
*
implicit none
#include "rtdb.fh"
@ -30,7 +30,7 @@ c
c
logical status
double precision cpu,wall
character*80 key, prefix
character*80 prefix
character*32 theory
c
call ecce_print_module_entry('task thermodynamics')

4
src/task/task_vscf.F
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@ -1,5 +1,5 @@
*
* $Id: task_vscf.F,v 1.1 2000-02-25 00:40:53 windus Exp $
* $Id: task_vscf.F,v 1.2 2000-10-23 16:24:06 windus Exp $
*
logical function task_vscf(rtdb)
c
@ -32,7 +32,7 @@ c
c
double precision cpu, wall
c
logical ignore
c logical ignore
c
c set up a couple of variables that I will eventually let be user controlled
c

4
src/util/corr_mk_ref.F
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@ -3,7 +3,7 @@ C NAME
C Corr_Mk_Ref -- Create reference for correlated calculation
C
C REVISION
C $Id: corr_mk_ref.F,v 1.6 1998-11-10 15:10:47 bernhold Exp $
C $Id: corr_mk_ref.F,v 1.7 2000-10-23 16:24:09 windus Exp $
C
C SYNOPSIS
Logical Function Corr_Mk_Ref(RTDB, Mod, Geom, Basis, DoSCF,
@ -135,7 +135,7 @@ C
Integer VecSpin, VecNMO(MyMxSpin), G_Vec(MyMxSpin), MxVecNMO,
$ MxRefNMO
Integer SpinMap(MyMxSpin)
Double Precision TotOcc(MyMxSpin), RealThresh, Delta
Double Precision TotOcc(MyMxSpin), Delta
Integer H_Occ, I_Occ, H_EVal, I_EVal
c$$$ Integer H_Occ0, I_Occ0, H_EVal0, I_EVal0
Integer I_RefOcc, I_RefEVal

5
src/util/ga_it_lsolve.F
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@ -1,6 +1,6 @@
logical function ga_iter_lsolve(n, maxiter, maxsub, tol,
$ precond, product, ostall, oprint, g_b, g_soln, acc, iter)
C$Id: ga_it_lsolve.F,v 1.11 1999-06-29 20:01:15 d3g681 Exp $
C$Id: ga_it_lsolve.F,v 1.12 2000-10-23 16:24:09 windus Exp $
implicit none
#include "global.fh"
#include "mafdecls.fh"
@ -77,7 +77,8 @@ c
double precision mone, one, zero
parameter (mone = -1.0d0, one = 1.0d0, zero = 0.0d0)
integer temp(maxdim), info ! For dgesv
integer i, j, nsub
integer i, nsub
c integer j
logical odebug
logical owarn
c

3
src/util/ga_it_orth.F
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@ -1,5 +1,5 @@
subroutine ga_iter_orthog(basis, g_c, ometric, osym)
C$Id: ga_it_orth.F,v 1.5 1996-10-06 20:15:40 d3g681 Exp $
C$Id: ga_it_orth.F,v 1.6 2000-10-23 16:24:09 windus Exp $
implicit none
#include "bas.fh"
#include "mafdecls.fh"
@ -37,7 +37,6 @@ c Two n*n scratch GAs are used.
c
c
integer g_s, g_tmp, g_ms
integer l_buf, k_buf ! MA handles for workspace
integer iter, maxiter, nbf, nmo, type, i
integer ilo, ihi, jlo, jhi
double precision tol, zero, one, mone, mhalf, sii, err

7
src/vib/vib_istep.F
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@ -2,7 +2,7 @@
& eigenvecs,eigenvals,coords,
& steps,stepsave,master)
*
* $Id: vib_istep.F,v 1.5 1999-07-26 22:27:17 d3e129 Exp $
* $Id: vib_istep.F,v 1.6 2000-10-23 16:24:13 windus Exp $
*
* routine to compute the direction vector, magnitudes, updated
* geometries for all negative eigenvalues in the current spectrum.
@ -179,8 +179,9 @@ c
integer imode, ivec, iatom, ixyz, istep
integer geom
character*255 mydir, filename
character*30 tag, element
double precision charge, atn, length_of_step, scale
* character*30 tag, element
double precision length_of_step, scale
* double precision charge, atn
*
c::-statement function
double precision thresh

4
src/vib/vib_thermo.F
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@ -2,7 +2,7 @@
& eigvals,masses,coords,scr)
implicit none
*
* $Id: vib_thermo.F,v 1.5 2000-02-25 00:36:04 windus Exp $
* $Id: vib_thermo.F,v 1.6 2000-10-23 16:24:13 windus Exp $
*
* routine to compute the thermodynamic properties under the
* rigid rotor harmonic approximation:
@ -44,8 +44,6 @@
double precision H_total , G_total , S_total , Cp_total , Cv_total
double precision Temp
double precision R_gas
double precision Boltzman
double precision Plank
double precision Pi
double precision Sigma
character*32 theory