Molpro version 2000.9 release notes from patch history of preceding version

8 Oct 1980 licence_config2.2000.8
(a) new set of parse objects for validating mpp
(b) tidy up of make issues around parse objects

23 Apr 2001 cube.2000.8
Fix typing error iunit1 in cube.f

23 Apr 2001 basis_f90b.2000.8
Skip round bad implementation of fortran allocate null length on Sun

24 Apr 2001 dft_grad_sym.2000.8
Bug(s) fixed: 48
Fix bug in dft gradient symmetrization

25 Apr 2001 molpro_c.2000.8
Bug(s) fixed: 49
Fix memory management bug in molpro.c which caused crash on HP

26 Apr 2001 poisson.2000.8
Pilot version of RI/Poisson LMP2

27 Apr 2001 scfconv.2000.8
Fixed bug in HF and KS convergence evaluation

28 Apr 2001 global_acc.2000.8
Repair missing comma in globalop:global_acc

29 Apr 2001 info.2000.8
Update info ready for 2001.1

30 Apr 2001 basis_bug.2000.8
Removal of bug concerned with saving integrals between calls to
certain basis_bug.def basis_integrals.f basis_integrals.f~ basis_integrals.log basis_integrals.o routines.

4 May 2001 cc3extcen3.2000.8
Implements sparse 3ext integrals based on individual mo/center triple
batches

7 May 2001 undefs.2000.8
Fixes some undefined variables.

7 May 2001 mpp_open.2000.8
Fixes undefined variables stack and mem

8 May 2001 ccsd_mpp5.2000.8
improving mpp in ccsd

8 May 2001 basis_scratch.2000.8
Close intermediate_tape at the correct place in basis.f

9 May 2001 eom.2000.8
Small change to avoid crash on sun

10 May 2001 molcas_redundant.2000.8
Remove some redundant files from src/Molcas. Leaving them in generated
unresolved externals when building a shared library.

10 May 2001 fix3ext2.2000.8
fixes problem with l3ext variable

11 May 2001 configure2.2000.8
Add support for machine dependence of module file names.
Update to properly find GNU make.

11 May 2001 slapaffix.2000.8
increases the number of tries to find a non-redundant set of internal coordinates

14 May 2001 writedump.2000.8
Fixes read_dump (len -> dump_nqtg), len undefined!

15 May 2001 powell5.2000.8
Complete reimplementation of Powell optimizer
Add 'random' command to driver to set random value to a variable

16 May 2001 geminal4.2000.8
Facilitates application of Gaussian type Geminals in LMP2

17 May 2001 system3.2000.8
Reinstate system command for mpp (but not sure it will always work)

17 May 2001 rmp2a.2000.8
full implementation of rmp2 and ump2

18 May 2001 hessian2.2000.8
Implement analytical scf hessian with full symmetry

19 May 2001 even3.2000.8
Generalize even-tempered basis set to a quadratic in logaritm

21 May 2001 fix3ext4.2000.8
fixes problem with l3ext variable

21 May 2001 fixtransf2.2000.8
fixes reserve for 3ext4ext in transform

22 May 2001 basis_deallocate.2000.8
Fix up f90 deallocation problem in basis.f: PGI compiler error?

22 May 2001 rand_hp.2000.8
Conform to Hewlett-Packard use of integer*4 for srand, getpid. Perhaps
one day they will decide to use default integers instead, and we will
have to change back.

22 May 2001 basis_generalize.2000.8
This is a major re-write of the Coulomb fitting code. A new interface has been
written (largely by PJK) and FRM has modified most of basis/*.f to allow for
unions of lists of basis sets. This allows Coulomb fitting to be performed in
combined Poisson/standard basis sets, while retaining the original functionality
for standard Coulomb fitting, standard Overlap-based Coulomb fitting and Poisson
fitting with nuclei included.

22 May 2001 zmatrix2.2000.8
Relpace diag2 by Jacobi diagonalization to avoid problems in case
of degenerate point groups

23 May 2001 basis_generalize2.2000.8
Definition of undefined logicals
.

23 May 2001 basis_default.2000.8
Makes CFIT default to being off

23 May 2001 genshell.2000.8
Removed old restriction that AO shells should only contain one angular momentum.

25 May 2001 grid_restart.2000.8
Fix error of missing grid cache (1800.1) on second basis set in job

30 May 2001 geminal6.2000.8
Some fixes for geminal4

2 Jun 2001 rmp2_mpp.2000.8
Fixes cckint / mpp for ump2 and rmp2.

2 Jun 2001 ccmp2_mpp.2000.8
Fix ccmp2 mpp_state for mp4 calculation

2 Jun 2001 hfmas_mpp.2000.8
Fix hfmas for mpp case

4 Jun 2001 bug47.2000.8
Bug(s) fixed: 47
Add trap in arpseu.f for excessive angular momentum in ECP integrals

4 Jun 2001 lmp2dom9.2000.8
More general algorithm for orbital domain selection.
New local options maxbp, maxchg, olddom.
Change default to mulliken=0.
Move initializations of local parameters from cidflt to local_init.

5 Jun 2001 basis_rewind.2000.8
Fix bug whereby with multiple basis sets, each basis included the previous
ones as well

5 Jun 2001 localdoc.2000.8
New defaults for orbital domains

6 Jun 2001 compress_eaf_close2.2000.8
Bug(s) fixed: 60
Make sure we close the temporary EAF file that holds the unsorted
compressed integrals

7 Jun 2001 merge.2000.8
ageageg
change MERGELIS to DOMMERGE in ciinp.f to avoid mergelist confict with orbital merge command,fix bug54

8 Jun 2001 molpro_mpirun.2000.8
Bug(s) fixed: 62
Simultaneously honour mpirun-* options and -n provided mpirun-np is not
specified.

11 Jun 2001 basis_uninit.2000.8
corrects some unitialized variables in basis_integrals.f

12 Jun 2001 sum_sreibw3.2000.8
replaces sum_sreibw by a simple version to avoid crash on linux cluster

17 Jun 2001 eafdirs4.2000.8
Implements use of different eaf directories depending on file and processor.
Removes unnecessary reserv for integral record 1300
Modifies aosort: broadcast compressed integral buffers
Fixes GA use summary: sum over all processors
Adds gatest facility
Increases ntrbf1 to speed up aosort broadcast
Modifies target energy of local.com (new domain selection)

18 Jun 2001 dom3extfix.2000.8
Eliminate Martins hardwired 'kak' in ccdomain

19 Jun 2001 poisson_error.2000.8
Fixes a bug in the energy correction in the pure-Poisson method, and fills
in the missing parts of the Poisson energy expression.

19 Jun 2001 reserve3.2000.8
Implements new reserve for irregular data distribution
Redefines global_create_irreg
New functions ios_implementation, ios_global_create_irreg
New subroutine distribute data

19 Jun 2001 poisson_undef.2000.8
Define undefined variable in poisson code

21 Jun 2001 tripcent2.2000.8
local triples with new sparse (center based) 3ext integral distribution

22 Jun 2001 obara-saika.2000.8
New overlap and kinetic energy integral shell code.

22 Jun 2001 pag3ext.2000.8
implements paging of Q4 step in 3ext transformation: on direct card
mxq3ondsk=1024**3 (default) sets the max number of Q3 integrals
written on disk before Q4 step is invoked for that batch...

25 Jun 2001 signature.2000.8
Introduction of proper signature for basis sets, so that integrals are
only certainly recomputed if the geometry/basis has changed. New routine
is basis_signature in basis.f.

26 Jun 2001 cifile6.2000.8
Reorganizes integral records. Use different records
for integral subsets (1-el, ao, mo, 3-ext etc).
Defined distribution of J and K over processors

26 Jun 2001 densav.2000.8
Implements save of density matrix and computation of natural orbitals
for mp2 and qcisd

26 Jun 2001 linalg.2000.8
Uses the basis signature to speed up linear algebra in Poisson/CFIT codes,
by avoiding recomputation of matrices if the basis and geometry is unchanged.

27 Jun 2001 signature3.2000.8
Corrects oversight in the basis signature routine deposited in patch signature.
Supercedes messed up signature2.def.

27 Jun 2001 bug55.2000.8
fix bug55
files
matrop.f src/scf/

27 Jun 2001 ccv.2000.8
Fix bug in ccv

28 Jun 2001 ccsdt2.2000.8
if nclos=0, the job will crash on dec machine when calculate t1diag.
set nclos=1 in this case. fix bug65

28 Jun 2001 spindens.2000.8
Implement computationa and saving of spin density in CASSCF

28 Jun 2001 dma_debug.2000.8
Minor fix to debugging output in dma (print of cadpac density)

29 Jun 2001 pag4ext.2000.8
implements paging of Q4 step in 4ext transformation: on direct card
mxq3ondsk=1024**3 (default) sets the max number of Q3 integrals
written on disk before Q4 step is invoked for that batch...

29 Jun 2001 dom3extfix3.2000.8
Eliminate mys my hardwired 'kak' in ccdomain properly

29 Jun 2001 restart_ga3.2000.8
Bug(s) fixed: 66
Fix hang in restart for parallel shared I/O in GA implementation.

29 Jun 2001 diis_mpp4.2000.8
Implements eaf use in ccdiis

1 Jul 2001 mpptim2.2000.8
fix wrong print of mpp timings after local calculation

2 Jul 2001 maxbit.2000.8
Fixes floating overflow in transform.f

2 Jul 2001 rs2cleanup.2000.8
It removes few unused lines in the code

2 Jul 2001 basdiff2.2000.8
Improves basis record handling for cases with different basis sets in one job

4 Jul 2001 ciint.2000.8
Modifies error exit if insufficient overlap with reference vector.
Do not exit unless the projection to the whole reference space is small.
Fixes error reported by Kirk Peterson.

4 Jul 2001 basforce.2000.8
Interface for the force routines for coulomb fitting, poisson, etc,
and central differences code for testing purposes. This will get
replaced by analytical gradients in the future. To get it to work
put 'CFIT_FORCE = +ve number' in the molpro input, where the number
is the step size for the central differences.

7 Jul 2001 sav3ext3.2000.8
minimizes the number of 3ext integrals by virtue of the mo/center triples concept

7 Jul 2001 citrdm_errmess.2000.8
Prints error message and exists if occupations of bra and ket in citrdm
are not the same.

9 Jul 2001 fix34extbugs3.2000.8
fixes some bugs in the 3ext/4ext center based transformations for lccsd(t),
which I found by virtue of our beloved dec1

9 Jul 2001 intthr.2000.8
Make sure integrals are recomputed if basis/geom stay the same, but
integral thresholds change.

9 Jul 2001 basforce2.2000.8
small modification to basforce - minor (but potentially confusing)
output bug.

11 Jul 2001 force2idx.2000.8
Analytical 2-index integral force routines for cfit, poisson, etc

11 Jul 2001 rmp2it5.2000.8
Implements rmp2 iterative method

11 Jul 2001 cfit_force3.2000.8
Implementation of gradients for cfit. Only for regular (not hybrid) Kohn-Sham.

12 Jul 2001 wiop.2000.8
Makes a correction to wiop as suggested by Ch. van Wuellen
Adds calls to bufw in cipro.f

12 Jul 2001 openw.2000.8
Fixes setting of directory directory in openw

13 Jul 2001 lmp2g3extcen.2000.8
Fast LMP2 gradient by assembly of K(T)L contrib. to Y via 3ext center based integrals in PAO basis (avoids KEXT bottleneck)

16 Jul 2001 force3idx.2000.8
Analytic 3-index contributions to the gradients in cfit and poisson.

16 Jul 2001 fixlmp2g3ext.2000.8
fixes for new lmp2 gradient with 3ext ints
(introduced by patch lmp2g3extcen)

17 Jul 2001 sav3ext_lmp2g.2000.8
minimizes the number of 3ext integrals by virtue of the mo/center pairs concept

18 Jul 2001 rhffreq1.2000.8
fix bug72

19 Jul 2001 poissopt.2000.8
Minor optimization tweaks to cfit/poisson code

19 Jul 2001 fix_sav3ext.2000.8
fixes to sav3ext stuff (reduction of center based 3ext integrals)

19 Jul 2001 util.2000.8
Removes print of data distribution in non-parallel version

20 Jul 2001 t2tran_scr.2000.8
implements product prescreening in t2tran before call to eval_grads

25 Jul 2001 timing.2000.8
renames timing to timing_molpro to avoid conflict with Molcas

27 Jul 2001 ccsd_mpp6.2000.8
Removes check for illegal pair order to avoid crash of local=1 calculations

28 Jul 2001 ccsd_rest.2000.8
Fixes ccsd restart. text was not available in vijm1
since not read in ccmp2 since nosing=1 in first iter.
Now text eliminated from ccmp2 (reads only f1) and
text read in vijm1(p)

29 Jul 2001 Molcas_51a.2000.8
Update to Molcas 5.1 (24.7.2001)

29 Jul 2001 bench6.2000.8
Increases memory of direct1 to run with Molcas_5.1
Slightly changes lmp2 energy in direct2 (new domains)
Adds new job local_mp4

30 Jul 2001 getmem.2000.8
deletes stka, stki from getmem.f

30 Jul 2001 make15.2000.8
Bug(s) fixed: 73
Adopt GNU make as mandatory. Rewrite makefiles so that they build objects
and add them to the library just once. Build dependencies so that f90
compilation with modules has a chance to work. Revised buildpatch to
update objects properly. Fix bug in collection of licence.o. Fix bug
in dependencies of lib/libmolpro.a. Add support for develop directories.
Fix minor coding error in makedepend.c.
Sidestep lack of {} in /bin/sh on AIX.
Force rebuild of src/*/depend on patch application or reversion.
Search src/* for includes and modules in develop compilation and dependency.
Better file handling in makedepend (avoid NUL in depend file).
Unwanted includes removed from gmalloc.c
Fix inadequate updating of library, and use ar -q for new library.
Fix(?) argv overflow in first build of library.
make13: fix shell escape error in buildpatch that meant that objects for
replaced source files were not properly deleted.
make14: fix bug on HP and others that missing $(PWD) meant that F_OPT1 etc
in CONFIG were ignored.. (bug 73)
make15: make sure that depend and objects get built with separate invocations
of make, so that, particularly on first pass through, depend is available to
GNUmakefile. (bug 73)

1 Aug 2001 cicon-fix2.2000.8
It fixes a potential problem in cicon that could
occur in case of recompilation of molpro with
larger value of 'mxshel' in commons 'cconf' and 'cconf1'.
It supercede patch cicon-fix which had incorrect patch level.
Respect to cicon-fix it includes more error checking and
a better explanation of the problem and its solution.

2 Aug 2001 aug_cc_pvtz.2000.8
Bug(s) fixed: 77
Fix error in PNNL library: s exponent in Br aug-cc-pVTZ

2 Aug 2001 truncate.2000.8
sort out collective/noncollective mpp_state mess in truncate_file

9 Aug 2001 restfix5.2000.8
fixes restart problem of lcc in context of center-based integral distributions

9 Aug 2001 Slapaf_51b.2000.8
Update to Molcas 5.1 (8.8.2001)
includes changes made by U. Schumann 4 constrained opt.

15 Aug 2001 ccdom_hpux.2000.8
some workaround in ccdomain to avoid compiler bug under HPUX

17 Aug 2001 molpro_paroptions.2000.8
This patch affects the interpretation of -n and -N options of
molpro.c. While the old molpro.c simply forgot about the -n
directive in cases where -n and -N were used simultaneously,
this version makes -n and -N work together: with -N one
specifies a list of nodes and -n selects the nodes (and number
of processes) which are actually used. The selection of
nodes starts with the local machine.
One way to use these new possibilities is to put -N lists
into the molprorc files while a command line -n directive picks
from these preselected nodes. If the number of processes
specified by -n surpasses the number of processes described
by -N, -N supersedes -n and a warning message is printed.
If the local node is not included in the -N list, the
calculation stops.
In order to prevent users from using more nodes than expected,
-N lists burried in molprorc files get used only in cases
where the command line explicitely asks for parallel execution.
Note, that -n directives in molprorc files are as effective
as before. In cases where no -n or -N options are used
except -N in molprorc files, as many processes on the local node
are used as specified by -N, spawning to other nodes is
prevented.
While in the old version of molpro.c -N lists in different
molprorc files get concatenated, now a -N directive supersedes
previous -N lists. Concatenation can be forced by starting
the list definition of the next -N directive with a comma.

23 Aug 2001 ccrestloc.2000.8
fix for ccsd_loc restart: inconsistent values of i3ext.
Temp fix is to comment call fehler and set i3ext=i3ext_read

23 Aug 2001 sewprop.2000.8
Interface to seward properties.
Enhancements of readop.f and property printing

24 Aug 2001 timing2.2000.8
Renames timing.c to timing_molpro.c in utilities

24 Aug 2001 transform.2000.8
Adds missing locgical declaration

24 Aug 2001 prop2.2000.8
Removes undefined variable noper
Adds common tapes

24 Aug 2001 slapaffix3.2000.8
Fixes undefined variables in slapaf interface

24 Aug 2001 ccsd_mpp7.2000.8
fixes undefined variables in ccsd and ump2

24 Aug 2001 ccsd_mpp8.2000.8
improvements of locality in cckext and vijm2

25 Aug 2001 readop.2000.8
modifies calls to read_op. Orig must now be dimensioned orig(3)

26 Aug 2001 oneel_mpp.2000.8
Fixes mpp settings in drvprop and drv1el

26 Aug 2001 densav2.2000.8
Frozen core for natural orbitals.

26 Aug 2001 dede.2000.8
temp fix for undefined variable in dede (crash on sun).

27 Aug 2001 userop.2000.8
Implement user defined opeators in matrop/readop

27 Aug 2001 lqcisdopt.2000.8
Correct settings of defaults for lqcisd optimization: local=1 and skipdist=3

27 Aug 2001 propdoc.2000.8
Additional docu for properties (third moments, multipole moments, dms)
and matrop (saving operators)

28 Aug 2001 loctest.2000.8
Activates some tests in testjobs/Makefile
checks for multipole approx in gradient calc.

28 Aug 2001 loc3extdef.2000.8
Modifies defaults in ccsd_loc: 3ext, 4ext used whenever possible
Corrects 'too few memory' print statements

29 Aug 2001 oneelmpp2.2000.8
Removes inconsistent parallelization in oneel

29 Aug 2001 accw2.2000.8
substitute for accw

30 Aug 2001 ccsd_mpp9.2000.8
Extension of ccsd_reserv to local case.
Parallelization of amplitude transformation in cckext for incore case (optional)
Modification of global_get using brdcst in mpp_state=1 case (optional)
Fix of lesw call in vijm2 (needs mpp_state-2)

30 Aug 2001 cirs2pp.2000.8
It corrects a bug active in CIPT2 calculations.
Full explanation given in cirs2pp.f

30 Aug 2001 cicon-fix3.2000.8
It adds check irs2c.ne.0 instead of simply checking memory options.

30 Aug 2001 ccsd_mpp10.2000.8
Fixes reserv_ccsd for special local cases

30 Aug 2001 cckint_mpp.2000.8
Fixes paging algorithm, in cckint. Still some reservs missing

30 Aug 2001 eom_mpp.2000.8
Desactivates mpp stuff in eomloc.f
Removes test print form cckext
Fixes reserv_ccsd

30 Aug 2001 mureserv.2000.8
Fixes reserv in multi

30 Aug 2001 ccsd_mpp12.2000.8
Fixes reserv_ccsd for the 100th time...

5 Sep 2001 largefile.2000.8
Change type definition from off64_t to __off64_t for linux: more portable

6 Sep 2001 formats.2000.8
Add missing commas to format statements

6 Sep 2001 tableplot.2000.8
Documentation for plotfile and some minor improvements of plotting
Minor changes to direct.tex

6 Sep 2001 poisson1.2000.8
Some fixes for poisson

6 Sep 2001 Molcas_fixes.2000.8

7 Sep 2001 Molcas_patches.2000.8
Include recent Molcas patched files

10 Sep 2001 parse2.2000.8
Unify dimensions maxdo in parse.f and prepin.f. New include file cdoval

11 Sep 2001 locfixes3.2000.8
Various fixes and changes of defaults for lccsd and lmp2 gradients

11 Sep 2001 makedevelop2.2000.8
Bug(s) fixed: 83
Fixes to develop makefile and makedepend:
(a) proper dependency on base module files, or on develop module files if
they exist already
(b) cleanup cleaned up

11 Sep 2001 fileinfo2.2000.8
New utilities fileinfo.f for accessing and modifying record information.
All explicit access of num, nam, nen etc from common/tapes removed
(except sreibw, utilunix etc)

12 Sep 2001 dummy_seward_externals.2000.8
put entries srommh, prjmmh, m1mmh into dummy.f since they are declared
external, but never used or provided, by Molcas files.

12 Sep 2001 cidflt.2000.8
call cidflt after cipro/cipt2 to reset all options, in particular keepcp etc.

12 Sep 2001 sgiconf.2000.8
downgrade compiler optimization on selected files for SGI

12 Sep 2001 sewprop_repair.2000.8
Fix doubly declared array orig in citrdm.f, introduced by patch sewprop.

13 Sep 2001 compression_optimize2.2000.8
Circumvent compiler optimization errors on alpha linux for compression.c

13 Sep 2001 poisson2.2000.8
this was overseen in the last patch poisson1

13 Sep 2001 fileinfo4.2000.8
Removes truncate section from geom.f. This causes errors, since
old geometry data were lost.
Add data,show command to driver
Add next_record to fileinfo

14 Sep 2001 freqfix.2000.8
Adds missing reserve in frequencies.f.
Corrects calls to closf in frequencies.f and optgeo.f
Writes dummy record in inivar.
Remove write of variables to temp files (except 1)
Initializes zmethod in zmat_init

14 Sep 2001 iow_direct.2000.8
iow_direct .. direct I/O implementation, low-level routines, now with
real*8 offsets.

18 Sep 2001 lccsdfix.2000.8
Fix syntax error in ccsd_loc.f

19 Sep 2001 prepin.2000.8
Modifies prepin and driver so that several inputs, separated by ***,
can follow each other, and one is processed at a time.
Modifies syscon to always scan the directory variables

19 Sep 2001 eafopen.2000.8
Prefix eaf for eaf scrtatch files.
Modifies syscon to always process eafdirs

19 Sep 2001 basis_alloc.2000.8
Bug(s) fixed: 67
Skirt round the trouble the compiler has with tricky allocate/deallocate
in basis.f. Now much simpler, but needs two passes through intermediate
input file.

19 Sep 2001 hpconf6.2000.8
Bug(s) fixed: 84
ccdomain with lower opt; fix for uppercase module file name

19 Sep 2001 mppfixes5.2000.8
Some cleanups for mpp, in preparation of new i/o.
If things don't work, likely to be due to old i/o bugs

19 Sep 2001 eom9.2000.8
new stuff for local simulation, relaxed CCSD 1-el. density matrix (no core!),
add new test jobs, eom restart options, temporary fix for K(Aij) for mpp

20 Sep 2001 make_ibm_ar.2000.8
Fix ar arguments for 64-bit clean build on IBM

20 Sep 2001 dstinf.2000.8
Fixes bug in dstinf.f

20 Sep 2001 nodedef.2000.8
Initializes node number etc in driver.f

20 Sep 2001 loctest2.2000.8
Updates some testjobs due to changes of i3ext/i4ext defaults

20 Sep 2001 cphf_hessian.2000.8
Fix missing common block in cphf_hessianf.f that showed up as a compiler
error on Cray

20 Sep 2001 ibmconf2.2000.8
Bug(s) fixed: 52
lower optimization on basis/basis.f for ibm i*8; add -bbigtoc to link option

20 Sep 2001 basis3ix.2000.8
A routine to generate all 3-index integrals for a list of auxiliary basis sets.

20 Sep 2001 iom4.2000.8
New I/O routines
Set number_of_nodes in mpp_open
Eliminates checks for mpp_state=2 in serial case
Checks for read after eof

20 Sep 2001 molcas_inp.2000.8
Eliminate warning about non-relativistic integrals

20 Sep 2001 lccsdfix3.2000.8
Fixes problems with 3-ext ints

20 Sep 2001 ccsdmpp13.2000.8
This patch introduces the possibility to switch vijm2 from
local handling of pairs to the nexttask load balancing
procedure. (mpptune,ccsdlocality=0 (load balanced) or
mpptune,ccsdlocality=1 (use locality information, default)).
A similar switching is provided for ccsx; though it's pretty
useless in this case.

20 Sep 2001 modules.2000.8
Some demodularization; also clean out old output from bench/

21 Sep 2001 make_veryclean2.2000.8
Bug(s) fixed: 76
Fix to top level make file to repair make veryclean (was suffering from too
early deletion of CONFIG).

21 Sep 2001 cray_timing.2000.8
Enable C implementation of timing_molpro on Cray

21 Sep 2001 gmalloc.2000.8
Bug(s) fixed: 94
Reinstate GMALLOC variable in CONFIG .. now if zero, gmalloc.c is not used

21 Sep 2001 optconical.2000.8
fixes undef

21 Sep 2001 fileinfo_vax2b.2000.8
commoon/vax2 in sudat becomes common/vax since cray will not compile
with vax2 but no preceding vax (logical mnpar)

21 Sep 2001 lrmp2_revert.2000.8
includes lrmp2

21 Sep 2001 utilunix.2000.8
fixes problem with opening existing files on sun

22 Sep 2001 bug95e.2000.8
hopefully fixes compilation bugs in ccrel.f and ccrel_test.f for alpha linux, and some undefs

22 Sep 2001 iom5.2000.8
Fixes wrong argument type in call to openm in iom.f

22 Sep 2001 sunconf4.2000.8
Lower opt on son for xcff2d.f
lower opt on iom
lower opt on efint

22 Sep 2001 hpconf8.2000.8
ccdomain with lower opt; fix for uppercase module file name
cceom.f with lower opt, fix problem with mp2w option in loc_eom.test
driver.f with lower opt, fix segmentation error of h2o_restart.test (64 bit)
ccsd_loc.f with lower opt (64 bit, not sure iof still needed)

22 Sep 2001 slapaf_init2.2000.8
Fixes undef in init2

23 Sep 2001 maketest2.2000.8
Makes eomtestlist in testjobs/Makefile
Fixes some other bugs in testjobs/Makefile
Somewhat reorganizes testlist. Some more different
small jobs in quicktest

24 Sep 2001 prop_cbas.2000.8
Bug(s) fixed: 99
Insert missing common/cbas in prop.f:prop

24 Sep 2001 dummy_ga.2000.8
dummy ga_nnodes, ga_nodeid for .not.mpp for licence token purposes

25 Sep 2001 ccsddoc.2000.8
Add nopte about convergence thresholds to ccsd documentation

25 Sep 2001 craysgi_module.2000.8
Bug(s) fixed: 84
fix for uppercase module file name

25 Sep 2001 basis_contract.2000.8
Missing character declarations in basis/basis_contract.f caused crash on T3E

25 Sep 2001 makepc.2000.8
Adds degenerate CSFs to pspace input
More meaningful error message if non-zero p-sapce gradient

26 Sep 2001 crayopt.2000.8
Cray T3E: downgrade compiler optimization on selected files to avoid crashes

27 Sep 2001 develop_profile.2000.8
develop/profile: (a) fix to use gnu make (b) add MOLPRO_SCR environment

28 Sep 2001 writeprop.2000.8
sets info_active in getinf to avoid problems with memory release.
Writes zero property matrix if property integrals for all symmetries
are zero

28 Sep 2001 iom6.2000.8
Cleans up iom/iow (separate commons etc).
Uses iow in eaf_molpro
Makes all offsets in eaf_molpro real

28 Sep 2001 tapes.2000.8
Cleans up common tapes

28 Sep 2001 punch.2000.8
opens punchfile at an earlier stage

29 Sep 2001 zmatrix_check_fields2.2000.8
Bug(s) fixed: 89 104
Rough check for inadequate number of fields in a geometry line

29 Sep 2001 parse_clonk.2000.8
trash all the old licence objects

30 Sep 2001 makedistrib2.2000.8
Bug(s) fixed: 96
Don't put makedepend executable binary in distribution tar files
Don't distribute *.mod *.MOD

30 Sep 2001 benchinputs.2000.8
Moves includes and other stuff after 2000.8.benchinputs.sh Makefile ala10.com base basediff benchinputs.def blastest.com buildpatch codedoc copyin cshrc data.com data_mp4.com depositpatch direct1.com direct2.com indinavir.com lib local.com local2.com makepatchdef molpro molpro.f molpro.o molpro.rc multi.com normal.com normalscf.com patchdiff profile runbench small1.com small2.com small3.com cards

30 Sep 2001 ia64.2000.8
Stuff from Michael Ehrig for HP-UX IA64

1 Oct 2001 direct1.2000.8
Bug(s) fixed: 107
bench/direct1 now with memory,33,m

1 Oct 2001 sgi_opt2.2000.8
downgrades of compiler optimization for SGI 7.3

1 Oct 2001 driver.2000.8
Fixes bug in driver npl(ifil)->npl(ifil)

1 Oct 2001 eafdoc.2000.8
Corrects link to eaf_molpro.f in develop
Includes eaf_molpro.f (unchanged to have at least one file in the patch

1 Oct 2001 manuals.2000.8
Corrects the pagenumber of Lee/Taylor paper in ccsd.tex;
adds masking backslashes in subsection commands in fileinfo.f.