diff --git a/src/rimp2/rimp2.F b/src/rimp2/rimp2.F index b791415cae..b031ed2b28 100644 --- a/src/rimp2/rimp2.F +++ b/src/rimp2/rimp2.F @@ -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 diff --git a/src/rimp2/rimp2_parm.F b/src/rimp2/rimp2_parm.F index 0e170c6405..6186b1afbe 100644 --- a/src/rimp2/rimp2_parm.F +++ b/src/rimp2/rimp2_parm.F @@ -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 diff --git a/src/rimp2/rimp2_v_e2.F b/src/rimp2/rimp2_v_e2.F index 503a0cefe4..ddb449b177 100644 --- a/src/rimp2/rimp2_v_e2.F +++ b/src/rimp2/rimp2_v_e2.F @@ -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$$$ Double precision ChkSum, MxElem Character*255 String1 diff --git a/src/rimp2/rimp2_xf.F b/src/rimp2/rimp2_xf.F index b1fe1c6b74..fbb328d508 100644 --- a/src/rimp2/rimp2_xf.F +++ b/src/rimp2/rimp2_xf.F @@ -4,7 +4,7 @@ C RIMP2_XF_Driver -- Three-center integral transformation for V C approximation RIMP2 calculation C C REVISION -C $Id: rimp2_xf.F,v 1.4 1997-04-01 03:43:34 gg502 Exp $ +C $Id: rimp2_xf.F,v 1.5 2000-10-23 16:23:49 windus Exp $ C C SYNOPSIS Logical Function RIMP2_XF_Driver(RTDB, Geom, AOBas, FitBas, @@ -82,7 +82,6 @@ C Logical Status Integer ISpin, NA, NI Integer G_V, G_Out - Integer H_Occ Double precision MyMaxV, Thresh Integer Initial_Avail, Final_Avail, Block_Size, NBlocks Integer LInt, LScr, H_Int, H_Scr, I_Int, I_Scr diff --git a/src/selci/e0mp2.F b/src/selci/e0mp2.F index e3efc7d27c..5fb9011a56 100644 --- a/src/selci/e0mp2.F +++ b/src/selci/e0mp2.F @@ -1,6 +1,6 @@ subroutine selci_brdeig * -* $Id: e0mp2.F,v 1.4 1997-10-31 23:41:59 d3e129 Exp $ +* $Id: e0mp2.F,v 1.5 2000-10-23 16:23:52 windus Exp $ * #include "implicit.fh" #include "ciinfo.fh" @@ -13,7 +13,7 @@ #include "ciinfo.fh" #include "cmp2.fh" character*80 eigins - logical isitthere +c$$$ 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' diff --git a/src/selci/rdhint.F b/src/selci/rdhint.F index 43ac6f06f2..063af61738 100644 --- a/src/selci/rdhint.F +++ b/src/selci/rdhint.F @@ -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 diff --git a/src/stepper/stepper_inp.F b/src/stepper/stepper_inp.F index de7c94c816..5164e42874 100644 --- a/src/stepper/stepper_inp.F +++ b/src/stepper/stepper_inp.F @@ -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 diff --git a/src/symmetry/spgen.F b/src/symmetry/spgen.F index 39c7d9ea28..d175dd2879 100644 --- a/src/symmetry/spgen.F +++ b/src/symmetry/spgen.F @@ -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) diff --git a/src/task/task_dynamics.F b/src/task/task_dynamics.F index ca6f037e72..6d9acdc20f 100644 --- a/src/task/task_dynamics.F +++ b/src/task/task_dynamics.F @@ -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') diff --git a/src/task/task_num_grad.F b/src/task/task_num_grad.F index b8ef9d6cd9..0325106475 100644 --- a/src/task/task_num_grad.F +++ b/src/task/task_num_grad.F @@ -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) diff --git a/src/task/task_optimize.F b/src/task/task_optimize.F index 716a7c1296..5cfb5c2f97 100644 --- a/src/task/task_optimize.F +++ b/src/task/task_optimize.F @@ -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$$$ character*32 theory c call errquit('lst broken by rjh ',0) task_lst = .false. diff --git a/src/task/task_thermo.F b/src/task/task_thermo.F index 17fbec0c8e..8a313492f7 100644 --- a/src/task/task_thermo.F +++ b/src/task/task_thermo.F @@ -1,6 +1,6 @@ logical function task_thermo(rtdb) * -* $Id: task_thermo.F,v 1.2 2000-01-05 00:25:53 windus Exp $ +* $Id: task_thermo.F,v 1.3 2000-10-23 16:24:06 windus Exp $ * implicit none #include "rtdb.fh" @@ -30,7 +30,7 @@ c c logical status double precision cpu,wall - character*80 key, prefix + character*80 prefix character*32 theory c call ecce_print_module_entry('task thermodynamics') diff --git a/src/task/task_vscf.F b/src/task/task_vscf.F index a7c66481a6..98f0afd5c4 100644 --- a/src/task/task_vscf.F +++ b/src/task/task_vscf.F @@ -1,5 +1,5 @@ * -* $Id: task_vscf.F,v 1.1 2000-02-25 00:40:53 windus Exp $ +* $Id: task_vscf.F,v 1.2 2000-10-23 16:24:06 windus Exp $ * logical function task_vscf(rtdb) c @@ -32,7 +32,7 @@ c c double precision cpu, wall c - logical ignore +c logical ignore c c set up a couple of variables that I will eventually let be user controlled c diff --git a/src/util/corr_mk_ref.F b/src/util/corr_mk_ref.F index 9566ead9cf..c448e01a06 100644 --- a/src/util/corr_mk_ref.F +++ b/src/util/corr_mk_ref.F @@ -3,7 +3,7 @@ C NAME C Corr_Mk_Ref -- Create reference for correlated calculation C C REVISION -C $Id: corr_mk_ref.F,v 1.6 1998-11-10 15:10:47 bernhold Exp $ +C $Id: corr_mk_ref.F,v 1.7 2000-10-23 16:24:09 windus Exp $ C C SYNOPSIS Logical Function Corr_Mk_Ref(RTDB, Mod, Geom, Basis, DoSCF, @@ -135,7 +135,7 @@ C Integer VecSpin, VecNMO(MyMxSpin), G_Vec(MyMxSpin), MxVecNMO, $ MxRefNMO Integer SpinMap(MyMxSpin) - Double Precision TotOcc(MyMxSpin), RealThresh, Delta + Double Precision TotOcc(MyMxSpin), Delta Integer H_Occ, I_Occ, H_EVal, I_EVal c$$$ Integer H_Occ0, I_Occ0, H_EVal0, I_EVal0 Integer I_RefOcc, I_RefEVal diff --git a/src/util/ga_it_lsolve.F b/src/util/ga_it_lsolve.F index de623eeea1..04f695e52d 100644 --- a/src/util/ga_it_lsolve.F +++ b/src/util/ga_it_lsolve.F @@ -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 diff --git a/src/util/ga_it_orth.F b/src/util/ga_it_orth.F index b06ce94a57..91941de672 100644 --- a/src/util/ga_it_orth.F +++ b/src/util/ga_it_orth.F @@ -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 diff --git a/src/vib/vib_istep.F b/src/vib/vib_istep.F index ba1c757860..52373cba7d 100644 --- a/src/vib/vib_istep.F +++ b/src/vib/vib_istep.F @@ -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 diff --git a/src/vib/vib_thermo.F b/src/vib/vib_thermo.F index f7acc27038..31547f6a14 100644 --- a/src/vib/vib_thermo.F +++ b/src/vib/vib_thermo.F @@ -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