Molpro version 2002.1 release notes from patch history of preceding version

2 Oct 2001 sun_molver.2000.9
Make sure that bin/molver looks for the version of the unix tr command
that we like, rather than what Sun thinks is best

2 Oct 2001 testjobs.2000.9
remove obsolete module checks

3 Oct 2001 openw.2000.9
Avoids reopening file 9, causing error on sun.
Only calls termw in finis.
Calls wiop_init only once

3 Oct 2001 hpi8.2000.9
Fix configuration glitches on HPPA i8

3 Oct 2001 findmake.2000.9
Avoid kludgy warning messages on trying to find GNU make command in configure

4 Oct 2001 sgiopt.2000.9
Some more compiler optimization reduction to avoid compiler crash

4 Oct 2001 ftcflush.2000.9
Adds lapack1.o to the ftcflushlist in src/GNUmakefile

4 Oct 2001 hpconf.2000.9
removes default lapack lib for 64 bit version.
Prints message not to use lapack for 64 bit

4 Oct 2001 sunconf.2000.9
angular.f with lower opt to avoid compiler error on some systems

4 Oct 2001 locao.2000.9
Sets method=pipek if locao option is set

4 Oct 2001 cifile.2000.9
corrects offsets in cifile. Serious bug affecting ccsd/rccsd

5 Oct 2001 davidson.2000.9
Fixes calculation of Davidson correction for case of mixed degenerate state
of different symmetry. Uses Jacobi diagonalization in Davidson procedure
(ciint) to avoid mixing of degenerate states of different symmetry.

5 Oct 2001 bmat.2000.9
Removes backspace in bmat.f special for sgi 64 bit
Avoids infinite loop

5 Oct 2001 ksh4.2000.9
Get rid of use of Korn shell everywere. There are still some POSIX
constructions in some of the scripts, and true vanilla Bourne shell may fail.
ksh3: getrid of bug in bin/molver which assumed OLDPWD environment
variable was set up by cd
ksh4: get round non-existence of $PWD

5 Oct 2001 molproscr2.2000.9
Fixes bug in syscon causing error if MOLPRO_SCR not set.
Now looks for $TMPDIR if MOLPRO_SCR not set, and if TMPDIR not set, uses /tmp.
Note that MOLPRO_SCR is always set if molpro command, or else develop/profile, is used!

5 Oct 2001 t1rest2.2000.9
implements restart possibility for L(T1) calcs, furthermore statistics for
cache use are printed

5 Oct 2001 lrmp2.2000.9
includes lrmp2

5 Oct 2001 configure_batch.2000.9
Repair configure -batch ; add configure -largefiles and -nolargefiles with
default take from CONFIG

8 Oct 2001 linuxconf2.2000.9
More informative prompt for large files support

8 Oct 2001 mppfiles5.2000.9
make Jop and Kop files df on clustered systems

11 Oct 2001 bench.2000.9
Sloghtly changes etarget for small1. Due to bug fix in ccdiis
slightly different convergence.

11 Oct 2001 mpptune.2000.9
Attempt to improve load balancing in ccsd

11 Oct 2001 ccdiis3.2000.9
Generalizes ccdiis to treat multiple perturbations

11 Oct 2001 poisson_1.2000.9
Transformation now fast
files
poisson.f src/local/

11 Oct 2001 poisson_2.2000.9

11 Oct 2001 iotest.2000.9
Fixes integer overflow with large files

14 Oct 2001 newccsd2.2000.9
Major reorganization of ccsd. Removes disconnected terms in ccsd.
Eliminates subroutines ccsx and vivec. Minimizes number of synchronization
pojnts and I/O.

15 Oct 2001 poisson_3.2000.9
basis_shifted_linsolve_mrhs to speed up linsolve

16 Oct 2001 rimp2.2000.9
Implements conventional ri-mp2. So far without symmeytry and incore

16 Oct 2001 make_test.2000.9
Bug(s) fixed: 109 114
Enhancements to make test:
a) quiesce error in a test job if at arises because module code missing
b) allow passing of molpro options in make test:
make MOLPRO_OPTIONS='-n2' test

16 Oct 2001 cfitroots.2000.9
Correction to bug calling subroutine roots with incorrectly setup common blocks.

16 Oct 2001 makepatchdef.2000.9
Get makepatchdef to prompt for bug numbers

16 Oct 2001 newccsd3.2000.9
Bug(s) fixed: 116
option,discon=1 now gives exactly the old results.

16 Oct 2001 rimp2b.2000.9
Fixes format error in rimp2.f

16 Oct 2001 poisson_4.2000.9
Bug(s) fixed: 117

16 Oct 2001 mltops4.2000.9
Bug(s) fixed: 115
Fixes mpp bug in mltops.f

17 Oct 2001 batch3idx.2000.9
A routine to generate batches of 3-index integrals rather than the whole lot.

17 Oct 2001 tol3idx.2000.9
Correction to screening code in 3-index integral routines

17 Oct 2001 poisson_5.2000.9

19 Oct 2001 cftrans_loc9.2000.9
Implements sparsity count in rimp2 and cftrans_loc
Check and print memory
fix undef iout in basis_3idx_batch.f
Correction in basis_3idx_mem.f
Fixes timings
Fixes basis_3idx_mem.f - Memory for contraction was
not taken into account.

19 Oct 2001 idletime2.2000.9
Patch idletime included a file it shouldn't include: ccv.f.
Sorry for that.

20 Oct 2001 ccsdtask2.2000.9
New load balancing routine.
Fixes problems in non-parallel environments.

21 Oct 2001 loewdin.2000.9
Corrects print for population analysis in ccdomain.f. Now
distinguishes loewdin and mulliken

24 Oct 2001 binput_limits.2000.9
Bug(s) fixed: 103
Clean up slightly the hard limits on number of groups, primitives,
exponents in binput.f

24 Oct 2001 makemore.2000.9
Bug(s) fixed: 108
Some more enhancements to make:
a) -k in src/* so that continue after error in compilation.
b) trap compilation errors in src/.
c) trap inadequate version of GNU make in top-level GNUmakefile.
d) rationalization of top-level GNUmakefile and src/GNUmakefile for
making in parallel.
e) relax test on host name.

24 Oct 2001 develop_profile.2000.9
Fix and enhance environment setting in develop/profile

25 Oct 2001 sodoc.2000.9
Adds a note about occ and closed cards in so calculations to so.tex

25 Oct 2001 lccsd.2000.9
Replace some write(6..) by write(iout..)

26 Oct 2001 molden.2000.9
Bug(s) fixed: 120
More significant digits in orbital output for molden

26 Oct 2001 modules_test.2000.9
lccsd jobs taken out of main tests (still in bigtest or lccsdtest)

27 Oct 2001 mppfixes.2000.9
Fixes some bugs which appeard on sun

27 Oct 2001 makeutilities.2000.9
utility->utilities typo fixed

27 Oct 2001 ccv_mpp2.2000.9
Bug(s) fixed: 124 125
Fixes mpp_state problem in qci gradients
makes mpptune(17)=0 the default, since mpptune(17)=3 does not work
Removes semidir testjobs from testjobs/Makefilei since semidir not implemented

27 Oct 2001 binput_zrow_basis.2000.9
Bug(s) fixed: 81
Fix basis input so that you can specify a Z-matrix row in basis block

27 Oct 2001 kill_export.2000.9
Bug(s) fixed: 120
Purge EXPORT and IMPORT commands from documentation

27 Oct 2001 bench2.2000.9
Sloghtly changes etarget for small1.
Due to removal of disconnected terms slightly different convergence in ccsd

30 Oct 2001 bccdens2.2000.9
Computes approximate density and expectation values from Brueckner orbitals
Stores Brueckner orbitals and approximate density in dump record
Adds parameter ivar to subroutine expec1
Stores expectation values of different states in different variables (mrci, eom)
Adds Brueckner dipole moments to testjobs

2 Nov 2001 multi_phase4.2000.9
Force to be positive the largest coefficient in the MCSCF CI vector,
in its definition as printed (ie doubly occupied orbitals don't count
and so on). This in most cases will give the same wavefunction phase as
with CSFs (but not guaranteed).
Also multi determinant CI: orbital addressing of transition density
matrix transposed to what it should be.
Also lz integrals given the proper sign

2 Nov 2001 config_awk.2000.9
Fix up utilities/get_parse to sidestep cray awk problem

3 Nov 2001 lccsdtest.2000.9
Moves h2o_lccsd.test from loctest to lccsdtest

5 Nov 2001 basmem2.2000.9
Removes f90 allocate of large storage space in 2-index integral routine.

6 Nov 2001 oneelmpp.2000.9
Rework construct oneelmpp .and. .not.nextask() which on IBM at least
has undesirable effect of calling nextask even if oneelmpp is false.

7 Nov 2001 cray_parse.2000.9
Fixed licence object for Cray T3E

7 Nov 2001 cftrans2.2000.9
Implements sparse first half transformation in cftrans_loc
cftrans2 fixes syntax error

7 Nov 2001 cray_shmem2.2000.9
include mpp/shmem.fh from system rather than having to remember to copy it.

8 Nov 2001 make_subdir.2000.9
Fix GNUmakefile.subdir so that GMALLOC=0 really is honoured properly.

8 Nov 2001 patcher3.2000.9
Bug(s) fixed: 69 97 123 127
patcher -- replacement for applypatch, getpatch and revert
patcher --help
(linux only) gets you going. For the moment applypatch is left where it is.
Some minor functionality of patcher is left to do.

10 Nov 2001 eom_mpp.2000.9
Fix iproc_pair in eom

11 Nov 2001 mpp_files2.2000.9
Makes -Sdf the default for 1 processor
Disables all consistency checks for mpp_state if nprocs=1
if nprocs=1, store 2-el. integrals on molpro file 1
Modified default file implementation in multi and ccsd
Fixes memory allocation error for nprocs=1 in ccmp2_loc.f

12 Nov 2001 molproi_multiple.2000.9
Bug(s) fixed: 121
Include molproi.rc on every 2000.9.molproi_multiple.sh Makefile base basediff buildpatch codedoc copyin cshrc depositpatch lib makepatchdef molpro molpro.c molpro.f molpro.o molpro.rc molproi.rc molproi_multiple.def patchdiff proc.mol profile

12 Nov 2001 directory_check.2000.9
Bug(s) fixed: 129
Check for existence of directories (possibly multiple a:b:c) in -[1-9]
options in molpro.c

12 Nov 2001 mxmdgm3.2000.9
Modifies tuning parameters for unix-linux
Fixes calls to dgemm for special case mrowr=1

13 Nov 2001 makedistrib.2000.9
Bug(s) fixed: 144
More files that should not go in distribution tar

13 Nov 2001 make_src_dot_common2.2000.9
Avoid race in parallel make whereby .common might not get built in time

13 Nov 2001 lccsd_cleanup6.2000.9
Bug(s) fixed: 140
Cleans up ccsd_loc, ccdomain etc.
declares logical lccsd
Fixes undefs ibruec,mode_lccsdt in lccsd_settings
Still undefined ip_l2opjeof" in function "cc3exts_cen$ccjkeij_cen
undef now ip_l2opjeof fixed. this one was not harmless...
some further fix in transform I forgot to include, so far

13 Nov 2001 cftrans_screen3.2000.9
Bug(s) fixed: 143
Implements test density for 3-index integral screening
Fixes wrong dimension for dmax

13 Nov 2001 rs2shift.2000.9
Bug(s) fixed: 122
It includes level shift for old rs2 code

13 Nov 2001 nvac2keepcl.2000.9
In few occasions, the condition nvac.eq.nval was
used instead of keepcl.eq.1. This patch changes
the files where this happens.

14 Nov 2001 putenv.2000.9
Never free memory of string given to system putenv routine.

14 Nov 2001 ump2.2000.9
Fix bug in ump2.f

15 Nov 2001 sgiconf2.2000.9
Fix configuration problem in SGI if . is not in the path
f90 -macro_expand required for Roland's parallel stuff

15 Nov 2001 licence_sun_sgi.2000.9
New licence objects for Sun and SGI .. needed for mpp

15 Nov 2001 basisgroup.2000.9
modification to the basis innards to a avoid an unnecessary search through the basis.

15 Nov 2001 cppopt.2000.9
Implement cpp in optg (only for numerical optimization)

15 Nov 2001 arpseu3.2000.9
Bug(s) fixed: 148
Extends arpseu to i-functions. Prepare ecp gradients up to i-functions
Fixes bug in gradients

16 Nov 2001 eom_undef1.2000.9
Fix undefined variable in reserve_save_eom

16 Nov 2001 cppopt2.2000.9
Fixes syntax error in frequencies.f

18 Nov 2001 bccdens3.2000.9
Fixes bug in save_dens, causing crash of bccd calculations on some
systems

18 Nov 2001 sunparse.2000.9
fixes get_parse for sun. New parse files

19 Nov 2001 sun4.2000.9
Changes from Hans Joraanstad 5/11/01
1. configure mprun in molpro.c
2. ftn -R option
3. makegalib for Sun
4. more memory for testjobs/furan_mp2grad.test

19 Nov 2001 ump2_mpp.2000.9
Fixes bugs in cckint concerning ump2/mpp

19 Nov 2001 sunconf8.2000.9
Modification of sun.conf to recognize v8plusb/v9b architecture

19 Nov 2001 demodularise_cfit2.2000.9
Get rid of modularization of cfit

19 Nov 2001 hpconf4.2000.9
Bug(s) fixed: 139
Fixes Itanium 32 bit fopt1 settings
eom/extract.f with +O1
default for nroll=3 in syscon.f for unix-ia64
Fixes typo in hp.conf

19 Nov 2001 normal2.2000.9
Correction of etarget for bench/normal2.com

20 Nov 2001 nouse_logfile.2000.9
Bug(s) fixed: 147
Implement forgotten --nouse-logfile option for molpro

20 Nov 2001 sewmolpro_mpp2.2000.9
Replaces calls to ga_ by calls to molpro_interfaces global_
Removes shared counter for integral blocks for nprocs=1

21 Nov 2001 benchp.2000.9
modified procedures runbenchx, runbenchp
new input multi2 without mcscf
modified inputs ala10.com, indinavir.com

21 Nov 2001 makeinstall7.2000.9
Bug(s) fixed: 121
Changes to GNUmakefile:
a) molproi.rc installed
b) parallel installed when needed
c) some stuff for rpm
d) skip parallel check when /usr/bin/poe is present on IBM

21 Nov 2001 idletime3.2000.9
disable ideltime for nprocs=1

23 Nov 2001 matrix1.2000.9
Bug(s) fixed: 154
Replaces stops in matrix1.f by call error
Move check for lvec in copym to correct place, thus avoiding
The proble in Bug 154

23 Nov 2001 intel_ifc4.2000.9
Adds support for intel compiler

23 Nov 2001 rccsd.2000.9
local rccsd and spin calculation for rmp2/rccsd
files
ccmp2_ucc_loc.f src/lccsd/
luccsd_util.f src/local/
rmp2_loc.f src/local/
spinpro_loc.f src/lccsd/
trunc_ucc_pairlist.f src/lccsd/
uccsd_loc.f src/local/

25 Nov 2001 drv2el_llmp2_mpp5.2000.9
drv2el_llmp2: avoid allocation of GAs if nprocs=1
Simplification of nextask, nextval for nprocs=1
Disable ga_acc algorothm if not enough space for ga
Fix calls to nextval in connection with .and. in if statements

26 Nov 2001 rmp2orb.2000.9
Removes fixed orbital record 2100 for rmp2/ump2

26 Nov 2001 ifc_more4.2000.9
Bug(s) fixed: 145 153 155
More stuff for Intel fortran compiler:
a) cnvrt.f syntax bypass;
b) get rid of work.pc, work.pcl on clean;
c) split off dlamc1 into lapack0.f so just this can be compiled -n
d) makedepend -M ... ignore module files completely, and just make user.o
depend on provider.o
e) make veryclean directory reordering (bug 145)
f) backspace_inp in bmat opt

27 Nov 2001 ibm64.2000.9
Fix for floating point (!) overflow in IBM 64-bit
Get rid of -qsmp for IBM 64-bit

28 Nov 2001 psoao0.2000.9
declares rtoi integer

28 Nov 2001 rs2doc.2000.9
Update of documentation for rs2

29 Nov 2001 hpconf5.2000.9
removes +Oparmsoverlap for ia64
sets +ppu for 32 bit version, new parse object for this case

29 Nov 2001 lapack0.2000.9
Includes a dummy routine into lapack0.f to avoid compiler error on hp
due to empty file

30 Nov 2001 diag2_maxdim.2000.9
increases maxdim to 5000 (fixed, instead of maxbfn)

30 Nov 2001 makedepend.2000.9
Fix up makedepend.c so that dependency of x.f on x.o is declared after
all other dependencies for x.f, so that premature compilation doesn't
happen; force separate make depend before making objects.

30 Nov 2001 ldip.2000.9
Bug(s) fixed: 151
Fixes undefined variable in ldip.f, causing infinite loop in sgi/mpp

1 Dec 2001 molproc6.2000.9
Changes to molpro.c:
a) default nodelist obtained from PBS environment if it's there.
b) -n without a number gives 'as many nodes as possible' (will crash
unless under the control of something like PBS or Loadleveler).
-v 2000.9.molproc.sh.gz 2000.9.molproc2.sh.gz 2000.9.molproc3.sh.gz 2000.9.molproc4.sh.gz 2000.9.molproc5.sh.gz 2000.9.molproc6.sh GA_001 GA_002 GA_003 GA_004 Makefile base basediff buildpatch codedoc copyin cshrc depositpatch he.mol he.out lib lprorc makepatchdef makerc molpro molpro.f molpro.o molpro.rc molpro.tex molproc molproc.def molproc2.def molproc3.def molproc4.def molproc5.def molproc6.def molprocc orig patchdiff profile syscon.f work.pc work.pcl REMOVED -v 2000.9.molproc.sh.gz 2000.9.molproc2.sh.gz 2000.9.molproc3.sh.gz 2000.9.molproc4.sh.gz 2000.9.molproc5.sh.gz 2000.9.molproc6.sh GA_001 GA_002 GA_003 GA_004 Makefile base basediff buildpatch codedoc copyin cshrc depositpatch he.mol he.out lib lprorc makepatchdef makerc molpro molpro.f molpro.o molpro.rc molpro.tex molproc molproc.def molproc2.def molproc3.def molproc4.def molproc5.def molproc6.def molprocc orig patchdiff profile syscon.f work.pc work.pcl because it stops -n 2 from working.
c) -d /a:/b:/c as unified point to specify scratch directories. -1..-9 options
should no longer be necessary.
d) verbose->tell to avoid name clash with tell()

2 Dec 2001 molpro_environment.2000.9
Adds missing environment variables to environment list in
mpp_open.

3 Dec 2001 molproc7.2000.9
Scratch file directory defaults now handled in syscon.f again

3 Dec 2001 tuning5.2000.9
Implement automatic molpro tuning (AMT)

4 Dec 2001 docmakefile.2000.9
doc/makefile update so that makedistrib really rebuilds the documentation

4 Dec 2001 rs2shift2.2000.9
Moves new test allyl_ls.test to correct place

4 Dec 2001 Molcas_5.3.2000.9
Update to Molcas 5.3

4 Dec 2001 locrestart.2000.9
Insists on same parameters ibaso and nonorm in domain
restart. Otherwise wrong gradients possible
Writes error messages on scrpt1 to file 6 rather than to iout
(otherwise one cannot see the messages in geom. opt).

4 Dec 2001 drv2el_compress.2000.9
Fixes drv2el_compress and eval_ints for the case that shells
are split because of insufficient memory. Integral blocks were
not zeroed, and tmax was not maxed.

4 Dec 2001 basischeck2.2000.9
Bug(s) fixed: 162
Only orbital basis is compared in basis check to avoid recomputation
of integrals if only the fitting basis changes.
Still basis check does not evaluate variables on which the basis depends,
and therefore does not recognize if such variables change.
This is also the case for the orbital basis.
basischeck2 fixes bug in basischeck.

5 Dec 2001 for.2000.9
Gert rid of applypatch and getpatch

5 Dec 2001 leadz_i164.2000.9
Defines leadz external for unix-ia64 to avoid trouble with hp
compiler

5 Dec 2001 Molcas_eaf.2000.9
Adds missing eaf.fh, eaf.h to Molcas directory

5 Dec 2001 ccputime.2000.9
rename Molcas common cputime to ccputime to avoid name clash

5 Dec 2001 hpconf7.2000.9
adds -minshared compiler option for ia64
minshared only for link, otherwise it fails...

6 Dec 2001 tuning6.2000.9
Uses totcpu=user+sys for blastest

6 Dec 2001 ucckext4.2000.9
Fixes bug in ucckext (wrong npp used in paging)

7 Dec 2001 info3.2000.9
Update of info

7 Dec 2001 mxq3ondsk.2000.9
Sets default for mxq3ondsk=1, since large value useless

9 Dec 2001 basis_contract2.2000.9
Bug(s) fixed: 4
Reluctantly abandon dynamic allocation in basis_ao_initialize because
the Cray compiler mucks it up. Even more reluctantly store the transformation
matrix on disk in the absence of any other reliable way.

10 Dec 2001 trap_maxcen.2000.9
Bug(s) fixed: 169
Trap overflow in maxcen properly

10 Dec 2001 configure_batch4.2000.9
Further batchification of configure: -blaslib to set BLASLIB, and honour
BLASLIB as well.

10 Dec 2001 runbenchx.2000.9
Fixes syntax in bench/runbenchx

10 Dec 2001 progman.2000.9
This patch fixes some minor bugs that lead to the omission of some
pages from the programmer's manual.

11 Dec 2001 iotest4.2000.9
Adds additional tests to iotest. Write/read to two
files.

11 Dec 2001 sdom_ucc.2000.9
fixes bugs for sdom-option in luccsd/lrmp2

12 Dec 2001 ivect.2000.9
Removes use of variable ivect from some subroutines since
ivect is in common/clseg

12 Dec 2001 shmem_clean.2000.9
Bug(s) fixed: 157
Make clean-up of semaphores and shmem segments happen only if really
safe to do so.

12 Dec 2001 buflength.2000.9
Makes buffer lengths power of 2.
Disable specials in syscon.f that are inconsisitent with this
Integral buffer length not any more multiple of 3
Bucket lengths in aosort power of 2 and multiple of ltrack

12 Dec 2001 task.2000.9
Bug(s) fixed: 125
This patch introduces a mapping layer into routine task. With
this fix local batches don't have to appear consecutively -- and
qci works correctly with dynamic load balancing. Some explanations
are added to the programmer's manual.

12 Dec 2001 mp4task.2000.9
Bug(s) fixed: 170
Makes sure the load balancing environment is reset before mp4
calculation. Fixes bug 170.

13 Dec 2001 pseudo_libmol2.2000.9
update of pseudo-potential basis lib

14 Dec 2001 sdom_ucc3.2000.9
fixes bug in sdom_ucc2

14 Dec 2001 molpro_interface3.2000.9
Provides interface utilities

15 Dec 2001 configure_killtune.2000.9
disables tuning in configure

15 Dec 2001 develop_molprorc.2000.9
Modifies molpro.rc in develop. Now gets scratch directories from bin/molpro.rc

15 Dec 2001 linuxconf4.2000.9
Modify search for blas libs in linux.conf

16 Dec 2001 databench.2000.9
Updates of bench inputs, reactivaing separation of int and sort

16 Dec 2001 molpro_interface5.2000.9
Provides interface utilities

16 Dec 2001 compress3.2000.9
Bug(s) fixed: 171 32
Makes output buffers in compression and aosortv integer*4. Now
the files sizes with i4 and i8 are identical. Disables backward chaining
in sort2, and replaces this by forward reading (surprisingly, the
elapsed time is virtually unchanged on ia64 - I still have to test
if it helps on other systems).
Compression is still very slow, in particular the fortran routines
used for (de)compressing the unsorted integrals. In scf, decompression
is much slower than fock matrix build - normal2 with uncompress 54 sec
cpu, with compress 210 sec cpu on ia64!
Fixes bug 32. Reserve of Record 1300 done in aosortv, removed from aoint.
Properties computed after sort, and not if nosort is set.

17 Dec 2001 report3.2000.9
Implements 'make report' which creates a report of the testjob run.
Also implements 'make submitreport' which sends it to the web server.
Also clears away the sample output files and keeps them compressed
in order to (a) save space (b) not be confused that they came from this
installation.

17 Dec 2001 blas1.2000.9
Removes second copy of icopy from blas1.f

18 Dec 2001 report6.2000.9
Further changes to make report etc. Now it's a single .tar.gz report

18 Dec 2001 task2.2000.9
Bug(s) fixed: 176
Revert default to static parallelization, avoiding problems with patch task

18 Dec 2001 basischeck3.2000.9
Bug(s) fixed: 174
Fixes basischeck restart

19 Dec 2001 luccsd5.2000.9
Add citime to luccsd_loc4 routines
Fixes bugs in uccsd/local=1 (inconsistent parameter lists)
Fixes diis in uccsd_loc (itedis was not reset after rmp2_loc)
Fixes bug in transform (disable i3extdone if unitary transformation done)
Fixes bug in spinpro_loc (undefined variable js used - deleted)
Fixes bug in uccvijm3_loc (missing array q1)
Fixes maxit in rmp2_loc
Fixes in uccsd_loc call to cckint (jeadr, keadr missing)
Makes idiscon=1 default for local calculations
Moves ccmp2_ucc_loc.f, spinpro_loc, and trunc_ucc_pairlist.f to directory local

19 Dec 2001 instguide3.2000.9
Updated installation guide. Get rid of ASCII INSTALL file.

19 Dec 2001 develop_make.2000.9
Fix syntax error in develop/Makefile

19 Dec 2001 muinp1.2000.9
Fixes start with previous ci vectors in multi

19 Dec 2001 task3.2000.9
Bug(s) fixed: 176
Catches unnecessary/hurting calls to task_reset and task_destroy
for MPx and CCSD calculations.

20 Dec 2001 parse.2000.9
Bug(s) fixed: 175
Avoid the attempt to parse strings on a '***' command just like on
text or title. I am not sure at all why, but this solves an inscrutable
crash in parse on linux-alpha.

20 Dec 2001 tuning_environment3.2000.9
Bug(s) fixed: 172
Communication of new tuning environment variables through molpro.c

20 Dec 2001 output2.2000.9
implement setenv MOLPRO_OUTPUT output-file-name

21 Dec 2001 ftnmake.2000.9
Replace 'ftn' by 'eval ftn' in src/*/GNUmakefile so that FOPT3 etc get
properly tokenized.

21 Dec 2001 mppx5.2000.9
Calling molpro from a parallel ga environment for parallel direct
dynamics calculations

21 Dec 2001 hpconf12.2000.9
minshared as linkopt
support for special hp libs
artwo1 with O1 for ia64
arpseu with O1 for ia64

21 Dec 2001 quickstart.2000.9
Bug(s) fixed: 179
Quickstart manual

21 Dec 2001 recent3.2000.9
Updates recent.tex

21 Dec 2001 configure_mppx2.2000.9
fixes configure after configure_after_mppx5

22 Dec 2001 PrintNegDen.2000.9
Before the iterations start, a report about the presence of
negative or very small denominators is printed.
If negative denominators are present, the calculation is stopped
and the user must introduce a little level shift to remove the problem.
Only spaces I0,I1 and S0 (for rs2c) and space I1 (for cipt2) are checked
because those are the most prone to intruder states.

23 Dec 2001 lmp2grad_mpptim.2000.9
Add calls to mpptim for lmp2 gradients

23 Dec 2001 rs2print.2000.9
Removes various test prints and cleans up printing of small denominators

27 Dec 2001 patcher13.2000.9
Bug(s) fixed: 69 97 123 127 144 182
patcher -- replacement for applypatch, getpatch and revert
patcher --help
(linux only) gets you going. For the moment applypatch is left where it is.
Some minor functionality of patcher is left to do.
patcher13: found memory error in my_system.

27 Dec 2001 refer6.2000.9
updates refer.tex

27 Dec 2001 benchmark4.2000.9
Bug(s) fixed: 180
Benchmark procedures updated. bench/views still needs work.

28 Dec 2001 ibm64_gmainv2.2000.9
Bug(s) fixed: 158
Revert to using malloc in ibm i8 because shared memory stuff doesn't
seem to function properly.

28 Dec 2001 blastest2.2000.9
blastest.f: i4 instead of i3 format to avoid overflow
blastest.f: allow mxma_only
blasbench.com: mxma_only and manipulation to get Gflop rates

28 Dec 2001 numforces.2000.9
implements numerical option for forces and start options on force and opt commands
changes iout to 6 in parse.f for all error messages.

29 Dec 2001 iobench.2000.9
bench/iobench.com: a) circumvent problem in molpro.c whereby lines beginning
'file' are parsed as file commands; b) reduce file size below 2Gb to avoid
problems on 32-bit

29 Dec 2001 mxma_mpp.2000.9
improves mxma_mpp
blastest for mxma_mpp in mpp case only
if mxma_only in blastest, noblas=0

29 Dec 2001 makerc.2000.9
Copies -n, -N, and -environment lines from existing molpro.rc to new one.

29 Dec 2001 linuxconf5.2000.9
Adds -ifc, -pgf options to configure and recognize these in linux.conf

30 Dec 2001 skipdistlucc2.2000.9
fixes bugs in option skipdist=3 for luccsd
Fixes bugs in ucckext_loc, trunc_ucc_pairlist, and tadres_ucc_loc

31 Dec 2001 docs.2000.9
Bug(s) fixed: 179
Update doc directory: add quickstart and some other tidying

1 Jan 2002 quickstart2.2000.9
Some minor corrections to quickstart.tex and quickintro.tex

3 Jan 2002 makepatchdef2.2000.9
Default patch name in develop/makepatchdef

3 Jan 2002 instguide5.2000.9
Updated installation guide. Adds some info about ifc compiler,
new sections for molpro.rc, tuning, testing, installation.

3 Jan 2002 latex2html.2000.9
Bug(s) fixed: 185
Upgrade to latex2html 2k.1beta

4 Jan 2002 force_equivalent_atoms.2000.9
Bug(s) fixed: 141
Enforce exact images for symmetry equivalent atoms

4 Jan 2002 blastest5.2000.9
Restore reporting of parallel mxma times in blastest.f

4 Jan 2002 docs_corrections.2000.9
Corrections of typos found by Tatiana

4 Jan 2002 getmachine.2000.9
Adds support for ifc to getmachine
Modifies out to configure.log to append

4 Jan 2002 molproc_pbs.2000.9
Re-enable -n option when running under PBS

4 Jan 2002 bench_more10.2000.9
More stuff for benchmarks:
a) .bigcom -> .out not .bigcom.out
b) normal_dft
c) makedb produces machine hostname in file name
d) runbenchy -> runbench

5 Jan 2002 test_make_report.2000.9
Bug(s) fixed: 188
Fix unwanted extra test job runs with make report

5 Jan 2002 kextyplucc3.2000.9
includes option kextyp=0 for luccsd, fixed skipdist options for lccsd

5 Jan 2002 qsdopt4.2000.9
Bug(s) fixed: 141,189
Fixes symmetry problem in geometry optimization. Due to numerical problem in ddv.
Fixes symmetry problem in analytical scf hessian: wrong order of cartesian coordinates

5 Jan 2002 basischeck_mpp.2000.9
Bug(s) fixed: 191
Fixes a bug in basis_check, causing crash of glycin_direct

6 Jan 2002 zmatrix_clean_zcon.2000.9
Bug(s) fixed: 190
Clear zcon on entry to zmatrix so that new z matrix specifications not
prejuidiced by what came before.

6 Jan 2002 rmp2_loc.2000.9
Fixes some stuff in uccsd_loc
fixes undef variable iconv in lrmp2 calculations
Corrects print in ciinp and enables lrmp2,local=4 input
moves uccsd_loc to lccsd to be not included in base version

6 Jan 2002 configure_check_tmpdir.2000.9
Bug(s) fixed: 193
Check that TMPDIR, if set, is valid in configure.

6 Jan 2002 maxdim2.2000.9
Bug(s) fixed: 169
Increase default max number of basis functions, centres; also recognize
that local and direct modules no longer separate.
maxdim2: change maxval back down to 300. Note that this will need explicit
reconfiguration to this number in src/common/{maxval,maxval_loc}, since the
defaults in maxdim.f appear to be largely cosmetic.

6 Jan 2002 sunconf12.2000.9
Bug(s) fixed: 160
Fixes for ucb lib problem
Preliminary fix for zero wallcl times in timing
Replaces -fast by -O

7 Jan 2002 sun_wallcl.2000.9
Bug(s) fixed: 194
Implement wallcl() using time(2) instead of times(2) so that we can be
happy on Solaris.

7 Jan 2002 c2sym.2000.9
Bug(s) fixed: 132
Implement specification of lower symmetry by symmetry elements that
are not necessarily generators, e.g. xy in c2v.

7 Jan 2002 spellcheck.2000.9
Fix spelling errors in doc/*.tex

7 Jan 2002 zdotc_linux_alpha.2000.9
zdotc in Altlas 3.3 under linux Alpha seems to have a problem that causes
a runtime exception. Therefore use fortran zdotc in that case

7 Jan 2002 bascop.2000.9
Bug(s) fixed: 197
Fixes case that a basis card follows a basis block, or several
basis cards follow each other, or a basis block follows a basis card.

8 Jan 2002 ifc_optgeo.2000.9
Bug(s) fixed: 177
Get rid of compiler optimization for optgeo.f under linux/ifc.

8 Jan 2002 bascop2.2000.9
Bug(s) fixed: 197
Fixes case that a basis card follows a basis block, or several
basis cards follow each other, or a basis block follows a basis card.
Updates documentation (still not very satisfactory!).

8 Jan 2002 mrcinat.2000.9
Initializes variables wfnat, natcor=0 in cidflt/ciinp. Fixes case
that an mrci after natorb generation overwrites this record by
empty one.

8 Jan 2002 patcher_sun4.2000.9
Bug(s) fixed: 192 196
Fixes for sun patcher: ucb header files used; datesort now enabled (this
will change behaviour onn all platforms).
Disable on Sun for the moment.

8 Jan 2002 doc_fix2.2000.9
Fix syntax errors in latex.

9 Jan 2002 defbas3.2000.9
Add Ahlrichs bases into defbas.