Molpro version 2002.10 release notes from patch history of preceding version

2005-01-20 xmlstubs_sgi.2002.9
stub definitions for xml caused compiler error on SGI

2005-01-21 local_def.2002.9
New default ibaso=1
New defaults verydist=15, distpair=8
Effectively no change, but distant pair energy is computed
and printed with and without multp.
Fix dftrans_lmp2 and dftrans_lmp2_r12 to compute operators
for distant pairs correctly in absence of multp.
Fix dftrans_lccsd to use the same fitting domains as
dftrans_lmp2, so that the same lmp2 energies are obtained with
df-lccsd and df-lmp2.
New local option checklmp2 to do just lmp2 with lccsd command.

2005-01-21 bug747_aix.2002.9
Bug(s) fixed: 747
Loop closing scratch files at end of job in molpro.f caused hang on AIX

2005-01-21 zeromat_on.2002.9
Adds missing implicit integer*4 to subsroutine zeromat, and moves
this from utlmar.f to mxmdgm.f

2005-01-22 daytime.2002.9
Fixes missing print of the day time. Strangely, timdat returned blank
if dat(1) and dat(2) were directly passed to timdat.

2005-01-22 doc_disksize.2002.9
Comments options for semi-direct HF, which is currently not implemented.

2005-01-22 procedures_mpp.2002.9
Bug(s) fixed: 769
fixes procedures for mpp case. procedure names etc must be brdcasted after prepin.

2005-01-22 lcisd_fix.2002.9
3-ext domains properly extended when going with 4ext

2005-01-21 citrdmbo.2002.9
Allows to calculate one-electron properties (not H and spin-orbit) between MRCI states
built from different orbitals. It uses transformation to bi-orthogonal orbitals. To use,
add BIORTH after record names, like: ci;trans,4001.2,4000.2,biorth,dm;

2005-01-23 prepin_end_proc.2002.9
Fixes case in which variable definition follows a proocedure definition (variable
definition was skipped)

2005-01-23 print_dfhf.2002.9
Suppresses multiple print of "Using DF-HF reference energy"
Corrects call to cioptr from cipert (argument itrans_dtraf
was missing)

2005-01-23 aoint_commands.2002.9
Fixes wrong treatment of BEGINcommand in aoint.f

2005-01-25 fix775.2002.9
Bug(s) fixed: 775
problem with domsel=1, bugreport 775. Possible fix by removing related
restrictions in ccsd_loc.f (can't recall what these were good for)

2005-01-26 f90_newheader.2002.9
Fix to use correct comment character when adding new revision control header to a .f90 file which is assumed to be free format

2005-01-26 global_mod.2002.9
Added directory src/global which contains fortran90 modules which can be used in any subdirectory. This directory is compiled before other directories in src/GNUmakefile but it is not triggered automatically if you do "make -C src/subdirectory". It was necessary to add a dummy file in src/global to avoid recursive loop in make and this can be removed when files are added to directory. Develop directory structure should not require any changes.

2005-01-26 prepin_checkcomma.2002.9
Checks if + or - occurs after blank without comma being previous character

2005-01-27 getinp_type.2002.9
Fixes wrong print of variable types in getinp.f

2005-01-27 pseudo.2002.9
Fix typographical errors in pseudo.libmol

2005-01-27 lsints20.2002.9
fix compilation problem due to pointer in common block

2005-01-27 dev_testjobs.2002.9
Better implementation of running testjobs in develop directory. Will not overwrite testjob files in current directory and will delete symbolic link after job finishes. Tested with bash on linux.

2005-01-27 doc_supported.2002.9
Fix incorrect supported platform link in documentation

2005-01-27 msvijm2_1b.2002.9
vijm2_1 works for all states at once, if ncckext=2

2005-01-28 cis_inp.2002.9
Prepare for cis input

2005-01-28 cis_inpn.2002.9
cis input card + test job

2005-01-29 expec_relax.2002.9
Adds keywords relax|norelax for expec directive

2005-01-29 dev_tail.2002.9
Bug(s) fixed: 774
Fix for develop/Makefile on NEC

2005-01-29 ia64_ifc8.2002.9
Itanium configuration options

2005-01-29 testjobs_prep.2002.9
Correct testjobs to obey new rules for expressions checked in prepin

2005-01-29 relax_opt.2002.9
sets internal eom options according to the expec directive

2005-01-30 eomtran.2002.9
a more transparent input option for
EOM-CCSD transition moments and 1-el. properties:
sets internal eom options if eom,....,trans=1 is given in the input card

2005-01-30 local_def2.2002.9
Correct setting of nmltp in local_init

2005-01-30 cis_inpn3.2002.9
Fixes cis_inp to read additional input options after states. Some other
minor changes in cis.f: sreibw -> writem, iout-> 6 in error messages.
Sets maxdis_lmp2=6 for local eom calculations (affects only local=3,4).
Modifies testjobs loc_eom3 accordingly

2005-01-30 mp2sel.2002.9
Implements domain and weak pair selection using lmp2 energy contributions.
Case mp2select=1 fixed. Includes now 3 options:
mp2select=1: Only weak and close pairs selected according to thresholds thrstrong,thrclose
mp2select=2: pair types unchanged, domains selected according to threshold thredom
mp2select=3: Weak and close pairs as well as domains selected according to threshold thrstrong,thrclose,thredom
Thrstrong and thredom default to thrselect, thrclose defaults to min(1.d-4,thrselect*0.1)

2005-01-31 msvij.2002.9
Bug(s) fixed: 704
vijm2_1 works for all states at once, if ncckext=2, also
for the mpp case

2005-01-31 fix_765.2002.9
Bug(s) fixed: 765
fixes bug 765

2005-01-31 lenkp.2002.9
1) Correct finding the maximum length of K(P) vector for a given run
2) Overrides TRANS=1 settings for EOMPROP in the EOM card if EOMPROP is present and >2

2005-01-31 asmbl_k_mpp.2002.9
Fix mpp case in asmbl_k.f; npcls was not taken into account
More problems with lmp2 if more than one node are used. Works
with direct, wrong with conventional integrals.

2005-01-31 fzero4.2002.9
Bug(s) fixed: 787
New routine fzero4 in utlmar.f with integer*4 arguments which is used in mxmdgm.f when cstart blas4 is set

2005-01-31 ccmp2_loc3_mpp.2002.9
Fixes in ccmp2_loc3:
1.) missing sync before global_get
2.) mp2sel case, store Kij+Rij for domain selection

2005-02-01 sapt_input.2002.9
Remove spaces from sapt testjobs

2005-02-01 iotest_sync2.2002.9
molpro_sync calls sync from fortran and molpro_flush calls fflush. Added sync calls after disk writes in iotest

2005-02-03 sew_molpro_lattice.2002.9
Changes 0 to z0 in formatted write 2201 to avoid run-time error
with pathf90

2005-02-03 iotest_sync3.2002.9
Fixes bug in chklun (file name was not recovered correctly).
Allow to make files 4,5 permanent.
Do not close scratch files after program step if made permanent (filass.f)
Call molpro_sync in iotest_tabulate
New routine close_and_reopen, called for permenent files from iotest_tabulate
(this seems to have no effect on erasing system buffers)

2005-02-03 commands_ks.2002.9
Some additions to commands.registry

2005-02-04 autocc.2002.9
A small insert in ccsd allowing to call future automatic
coupled cluster programs after integral transformation

2005-02-04 doresid.2002.9
hopefully correct doresid for mpp

2005-02-04 ciinp_cidft.2002.9
Call scal_inp for dft input (functionals) in ciinp.f

2005-02-04 testjobs_cidft.2002.9
Adds h2o_cidft.test to dfttest

2005-02-04 cidft_rhetmu.2002.9
Bug in rangehybrid is fixed
Mu is no longer always set to unity
Mu in testjob is changed to 0.8
Output of testjob for CIDFT is added

2005-02-04 sapt_mxma.2002.9
Replaces in 2 places mmprod by appropriate call to mxma. Avoids crash on p4 with ifc8.1
in tests h2odimer_dftsapt1.test testjobs and h2odimer_dftsapt2.test.
Note: there are more such calls of mmprod with implied transpose. I suggest to replace them
all, since it is a waste of cpu-time anyway to transpose before mxma.

2005-02-05 batchs_screen.2002.9
Attempt to fix screening problems: add factor facn on line 1082 of basis_integral_batchs2.f
and comment out screening in gptmult in basis_integral_batchs.f
This seems to fix serious screening errors.

2005-02-06 mp2-scs.2002.9
Implements Grimme's scs-mp2, scs-lmp2; Also prints singlet and triplet
pair contributions to correlation energy. NEW variables
EMP2_SING,EMP2_TRIP,EMP2_SCS,ECSING,ECTRIP are set.

2005-02-06 locfit_def2.2002.9
Unifies defaults for local fitting: locfit is global default,
individual settings can be made using locfit_scf, locfit_mp2, locfit_ccsd etc.

2005-02-07 mp2-scs2.2002.9
Prints scs-mp2-r12 energy; fixes bug in energy consistency check.
Sets locfit=1 for glycine_dflmp2r12.test

2005-02-07 locfit_def3.2002.9
Fixes defaults for local fitting in dftrans_lmp2_r12

2005-02-07 libmol.2002.9
Subset of basis library in the new format

2005-02-07 libmolindex.2002.9
Temporarily restore the building of lib/libmol.index

2005-02-08 local_def3.2002.9
Resets default for ibaso back to 0. lmp2 and lqcisd gradients now working with ibaso=0.
Fix problem with closed pairs in ccqci.f. Modify some tests that are affected by ibaso.

2005-02-08 mp2sel_undef.2002.9
Fixes uninitialized variable idiag in ccmp2_select.f

2005-02-08 noglob.2002.9
Add check in configure for presence of glob.h. Add -Dnoglob to cdef and noglob to ftcflags if not present

2005-02-08 lattice_q_bug2.2002.9
Fixes small mistake in patch lattice_q_bug.
files
lattice_gradient.f src/basis/

2005-02-08 ia64_mkl.2002.9
ia64 mkl7.2 configure options

2005-02-08 vfi4.2002.9
Some more vfi code. All cases (that I've tested work). It's about 1.5 times quicker than
the old code. However I have yet to implement batching of similar integrals,
screening and special cases.

2005-02-08 len_3extbuf.2002.9
Reduces len_3extbuffer to MAX(65536,npaocmx**3)

2005-02-09 dfdftsapt_info.2002.9
Initializes info=0 before calls to lapack routines to avoid crash with acml

2005-02-09 configure_fixes.2002.9
configure uses lapi by default on IBM. Also fixes garbled sed command on NEC

2005-02-09 lccsd_regions.2002.9
Various fixes for regions in lccsd. All these were
related to either not skip or incorrectly skip if
singles are absent.

2005-02-09 configure_fixes2.2002.9
Remove non-posix syntax from configure. Fix search for glob.h

2005-02-10 dgmat_aothr.2002.9

2005-02-10 commands.2002.9

2005-02-10 regions_direct.2002.9
fixes for lccsd/direct

2005-02-10 configure_gnumake.2002.9
Bug(s) fixed: 797
Fix incorrect call to make in configure

2005-02-10 regions_testtrip2.2002.9
direct testjob for lccsd now covers also lccsd(t)

2005-02-10 mp2-scs3.2002.9
Fixes lcisd pair energies. Prints correct changes
of pair energies in iterations.

2005-02-10 lattice_inp2.2002.9
Generalizes lattice input; adding options infile, outfile, nuconly.
Recompute one-electron integrals automatically after lattice
Still fails with sew_oneel=1

2005-02-11 hollerith_dft.2002.9
Get rid of Holleriths in dftutil so that g95 can be used

2005-02-12 Molcas_63.2002.9
Few important calls were changed in Molcas.6.3; many files removed.

2005-02-13 automerge.2002.9
Allows for the automatic construction of a merge atom list
through the keyword mergestart= [record]. [record] should
contain saved domains from another geometry, by using
it domains will be merged so as to build a domain definition
large enough for the two cases. This can then be saved and
used throughout a path
files
orbdom.f src/local/
local.registry lib/

2005-02-13 subdirectives2.2002.9
Implements subcommands, data structures, and more general procedures.
Modifies prepin to check expressions and variable definitions.

2005-02-14 dmp2-scs.2002.9
Implements scs-mp2 for direct cases (semi-direct dmp2 and df-mp2)

2005-02-14 molcas_slater.2002.9
Return some old molcas include files used in src/slater

2005-02-14 tripfix.2002.9
fix for crash in local triples calculation. crash was caused by lack of memory.
This is now tested and a proper error message occurs for such a case.

2005-02-14 eomproc.2002.9
ierr removed from eomproc subroutine

2005-02-14 lattice_seward.2002.9
Generalizes lattice input; adding options infile, outfile, nuconly.
Recompute one-electron integrals automatically after lattice
Still fails with sew_oneel=1

2005-02-15 g95config1.2002.9
First changes to add g95 support with -g95 flag to configure. Also changes to remember compiler and honour -blas 0 option.

2005-02-15 transfer_character2.2002.9
use intrinsic transfer instead of read/write to get/put character
date to real*8

2005-02-15 memint_seward4.2002.9
New function memint_seward to return memory to be reserved for seward.
Currently this is a fixed amount, depending on number of basis functions
and symmetry. Should be replaced by something better, if available in Molcas.

2005-02-15 fix798.2002.9
Bug(s) fixed: 798
Together with patch lattice_seward fixes the bug #798.
The LATTICE (800) and LATGRAD (801) records are now
kept in file 2.
files
argos.f src/argos/
argosgr.f src/argos/
binput.f src/argos/
cpps.f src/cpp/
lattice_gradient.f src/basis/
sew_molpro.f src/seward/

2005-02-16 ldip_rsk.2002.9
Fix missing declaration of integer rsk in ldip.f:eomprop

2005-02-16 g95_syntax.2002.9
Fix various syntax errors found by g95 compiler

2005-02-16 g95_Molcas_syntax.2002.9
Fix various syntax errors found by g95 compiler

2005-02-16 g95config2.2002.9
g95 infrastructure fixes. Adds g95 ftcflag and -DMOLPRO_G95.

2005-02-16 transfer_character3.2002.9
use intrinsic transfer instead of read/write to get/put character
date to real*8

2005-02-16 g95_getmem.2002.9
transfer instead of character read/write

2005-02-16 g95config3.2002.9
g95 infrastucture and syntax changes

2005-02-16 g95config4.2002.9
Fix multiple instances of g95 ftcflag when configure rerun

2005-02-17 wfudef_global.2002.9
Implements global wf input

2005-02-17 tripmemchk4.2002.9
memory check for triples before integral transformation

2005-02-17 pollyint.2002.9
Some more material for geminals using RI/DF for the integrals. Also
fixes a few instants of 'x' in format statements replacing them with
'1x'.

2005-02-17 iom_transfer2.2002.9
Bug(s) fixed: 801
Fix typo in iom.F

2005-02-17 lattice_oneel.2002.9
New routine lattice_oneel.f to compute lattice using potint.
Fix drv1el.F not to do lattice twice.
Extend lattice_inp: unit, method options, and data input after lattice card.
Skip lattice computation in argos if potint or xfdint is used.
New file lattice_inp.f, separated from molpro_aux.f
Fix in prepin for data blocks

2005-02-18 table_type.2002.9
Implement TYPE directive of TABLE, which allows saving table as
csv, mathematica, maple, html, xml, latex.

2005-02-18 makedistrib.2002.9
Filter develop/Makefile out of distribution files

2005-02-18 mpp_sapt2.2002.9
Bug(s) fixed: 709
fix for mpp problems of dft-sapt, global sums plus other fixes

2005-02-18 cstart_doc.2002.9
Missing cstart latex

2005-02-18 table_maple.2002.9
Implements table format suitable for maple.

2005-02-18 jastrow.2002.9
Implements some additional frozen-geminal types based on jastrow factors.

2005-02-20 input_check.2002.9
Implements strictcheck option.
Check for ambiguities between directives and procedures.
Saves/recovers options before and after procedure calls.
Implements master.registry, which now drives reading registry files.
Removes some ambiguities between registry files. Still, there are same options
in more than one registry file, and scan_inp now sets all of them,
provided the sets are included in the scanned sets.
Checks options on directives.
Allow data in directives.

2005-02-21 table_type2.2002.9
Bug(s) fixed: 804
Implement TYPE directive of TABLE, which allows saving table as
csv, mathematica, maple, html, xml, latex.
Reinstate multiple title lines. Put quotation marks around strings.

2005-02-21 dfb3lyp.2002.9
Bug(s) fixed: 791
anaÃlytic energy gradient for df-b3lyp

2005-02-21 modesym.2002.9
This patch provides symmetry labels (irreps) for harmonic frequencies
an VSCF/VCI frequencies
files
coriolis.f src/vscf/
frequencies.f src/opt/
optg.f src/opt/
surface.f src/vscf/
tools.f src/vscf/
vci.f src/vscf/
viberr.f src/vscf/
vscf.f src/vscf/
vscf src/common/

2005-02-21 vscfsym.2002.9
Fixes a symmetry problem in the VSCF/VCI code
files
molpro_interface.f src/util/

2005-02-21 lattice_inp3.2002.9
Fixes bug in lattice_inp
Inquires existence of lattice file in read_lattice

2005-02-21 registry_mpp.2002.9
Fixes processing of registry files in mpp case

2005-02-21 bsm_includes.2002.9
Get rid of double includes in basis_integrals:bsm

2005-02-22 libMakefile.2002.9
reinstate old base library into make install

2005-02-22 input_check2.2002.9
Cleans up readcommands and check_commands. Prints proper error messages
for ambiguous directives.

2005-02-22 cphf_symel.2002.9
Fixes incorrect dimenion of symel in cphf_mp2, leading to overwriting error in rare cases

2005-02-22 modesym2.2002.9
Fix various symtax errors in frequencies.f

2005-02-22 ia64_static.2002.9
Turn off static linking on Itanium

2005-02-22 altix_mpi.2002.9
select mpi by default for mpp build on altix

2005-02-23 uhfpro_s2.2002.9
Print expectation value of S^2 after orbitals (so far, it was hidden between
alpha and beta spin orbitals)

2005-02-23 swapdisk_chmod.2002.9
Does chmod in swapdisks only if a new file MOLPRO_COUNT is created, since otherwise
error message if a non-owner attempts this operation

2005-02-23 cckint1c_nosym.2002.9
1c-transformation, so far only without symmetry

2005-02-23 molden_uhf.2002.9
Bug(s) fixed: 805
make uhfpro dump energies and occupations of natural orbitals

2005-02-23 cipt2_maxop.2002.9
Inreases operator jop_SAV from MaxActOp to MaxValOp=maxop

2005-02-24 driver_accnt4.2002.9
Fixes calls to accnt in driver.f
Changes graddef to ALASKA
OPTG and FREQ after restart requires an energy calculation.
Modifies treatment of one-line if statements in prepin to fix counting

2005-02-24 uhf_start3.2002.9
If uhf is started from an rhf or uhf calculation with higher total spin and
the same number of electrons, use previous alpha spin orbitals only, and
rotate the two highest singly occupied orbitals of the previous calculation
by 45 degrees. In cases like H2, this gives localized orbitals and UHF
converges to the spin-broken solution without further rotate input.
Ignore start card in geometry optimizations to avoid problem with wrong
records if the initial calculation starts from a different record.
Do save occupations of UHF natural orbitals to variables rather than
using savocc; this fixes problems in uhf optimizations.

2005-02-24 pgf_mkl.2002.9
Add -lguide if linking with pgf and mkl

2005-02-24 hpux_getmachine.2002.9
Changes to utilities/getmachine for HP-UX

2005-02-24 zmatrix_zsymel3.2002.9
Attempt to fix treatment of zsymel given as variable. This was ignored
if given directly after a restart. Now the variable is honored either
in zmat_inp if no symmetry elements are given in a symmetry block, or
in zmatrix_evaluate if no symmetry elements have been defined (znsymelr=-1).
When the variable zsymel is set, znsymelr is set to -1 (in parse.f).
zmatrix_zsymel2: change filename in h2o_restart2 to avoid problems if
h2o_restart and h2o_restart2 run at the same time.
zmatrix_zsymel3: in h2o_mp2grad.test remove quotes from set,zsymel=nosym (not any more converted to upper case)

2005-02-25 displace.2002.9
Fix bug in displace.f for non-symmetric linear molecules (not enough stretch
coordinates found)

2005-02-25 off_relpair.2002.9
No calls to relpairdom if local EOM-CCSD is required.

2005-02-28 parse_setstr.2002.9
Fixes incorrect string length passed to setstr; this sometimes caused a warning message about truncated strings.

2005-02-28 uhf_ecpforce.2002.9
Fixes uhf gradient with ecps. Pseudopotential contribution used alpha, not total density

2005-02-28 getmachine_ia64.2002.9
Fix getmachine if intel compiler can't find it's shared libraries

2005-02-28 prep_cc2.2002.9
Prepare for CC2 (cc2 card, cc2 input, some auxiliary subroutines)

2005-02-28 molpro_linux.2002.9
Generalizes version handling in molpro_linux: now looks for ../VERSION_ALPHA
and ../VERSION_BETA and uses these with -alpha/-beta options. -current or nothing defaults
to ../VERSION. This should be useful for installation. New option -version, which allows
to specify any version (-versionxxx or -version xxx or -version=xxx all work)

2005-02-28 parse_undef.2002.9
Option IGNORE_UNDEF: -2: error if variable is undefined; -1: 2002.6 behaviour
(string of expression is returned); 0: 2002.8 behaviour (undefined expressions set to zero);
1: in setting of variables, undefined variables in expressions are assumed to be zero;
2: same as 1, but also in setting of arrays. For the time being, the default is IGNORE_UNDEF=1.
Preceding varable name by $ treats this as a string variable and avoids the above defaults.
Some testjobs changed ($ added) so that all of them run with IGNORE_UNDEF=2 (this would not
be beeded for IGNORE_UNDEF=1).

2005-03-01 sapt.registry.2002.9
entry in commands.registry for ASYMP for DFT-SAPT

2005-03-01 b819.2002.9
Bug(s) fixed: 819
Gives error message if somebody tries to run EOM-CCSD for open-shell

2005-03-01 ifc_atlas_g2c.2002.9
Adds -lg2c flag for ifc mkl build

2005-03-01 wrapper_batch.2002.9
Default wrapper not correctly chosen during ./configure -batch

2005-03-01 displace_numfreq.2002.9
Bug(s) fixed: 818
Frequencies changed in h2o_numfreq test due to patch displace

2005-03-01 cipt2a.2002.9
1.) Revert to mrci if no inactive orbitals in cipt2, avoiding crash.
2.) Fix wrong input positioning in rs2/cipt2 calculations after optg,
avoiding skip of last command in input.
3.) Cleanup print of Davidson corrected energies in cipt2
4.) Print reference CSFs rather than orbital configurations in cipt2
5.) Fix different convergence threshold aliases mrci and ci (2 testjobs affected)
6.) call set_eom_options only for closed shell ccsd

2005-03-02 Molcas391a.2002.9
Molcas changes to patch 391

2005-03-02 cidft_mpp.2002.9
Fixes mpp problem in cidft case

2005-03-02 cl2dft.2002.9
Adds missing dollor to function list variable.

2005-03-02 allyl_cipt2.2002.9
Bug(s) fixed: 822
Adds harder convergence thresholds to avoid failure of this test after
patch cipt2a

2005-03-02 glob3.2002.9
Add the globpath function, which does shell-like globbing of a pathname expression

2005-03-02 etra1.2002.9
1) Overrides TRANS=1 settings for EOMPROP in the EOM card if EOMPROP is present and >2
2) If TRANS=2, calculate also transition moments between excited states
3) more readable output for EOM-CCSD transition moments
4) natorb made default if EOM-CCSD densities are available

2005-03-02 lattice_grad.2002.9
Always write out lattice to seward input, since needed for gradients.
Error exit if lattice gradient calculation is attempted with symmetry.

2005-03-02 cckint1c_cs.2002.9
1c-transformation, so far only up to cs symmetry

2005-03-03 eom_rest.2002.9
Some checks added for EOM-CCSD restart

2005-03-03 multi_frozen.2002.9
Changes core to frozen in multi. Adjust testjobs accordingly

2005-03-03 exp_dom.2002.9
Implements a new option (expstart=[record]) where record
should be generated by a previous local calculation on another
geometry. The program compares the two domain lists and then
expands them to the minimal definition which will encompass
both.
files
orbdom.f src/local/
local.registry lib/

2005-03-03 expdom_fix.2002.9
Fix multiple definition of EXPSTART in local.registry

2005-03-03 f90_commons.2002.9
Translate selected common blocks into f90 free and fixed format

2005-03-03 freqsym2.2002.9
Introduction of standard symmetry to frequency and vscf calculations
files
frequencies.f src/opt/
optg.f src/opt/
surface.f src/vscf/
tools.f src/vscf/
vci.f src/vscf/
common/vscf src/common/

2005-03-03 mscaspt2_mpp.2002.9
Bug(s) fixed: 735
get mscaspt2 and mscaspt2 gradients working in mpp environment. Temporarily,
all mpp disabled in cidepp_ms.f cidima_ms.f cidps_ms.f cidsi_ms.f cidss_ms.f cigampsi_ms.f cirs2grad_ms.f reoutines. mscaspt2 testjobs reactivated.

2005-03-03 molcas_jacob.2002.9
Bug(s) fixed: 824
Add molcas files needed for printing extra basis information

2005-03-03 cipt2b.2002.9
Fix typo in cipro.f
increase ncpumx in ilogcpu/util.f

2005-03-03 sewinp_pgf90.2002.9
Avoids crash of basprt when writing lattice using f90 construct.
Stupid pgf90 cannot do this.

2005-03-03 lat_gradout.2002.9
Creates variables where the lattice gradient may be stored.
Also allows for lattice gradient output directly on the .out
file in case no output file is given in the lattice card. Corrects
minor bug in lattice_inp.
files
aoint.f src/util/
lattice_gradient.f src/basis/
lattice_inp.f src/util/
variable.registry lib/
lattice.test testjobs/

2005-03-03 ifc_bug.2002.9
Bug in latest ifc compiler which occurs for the combination of an implied do, and a character string containing ) at the end of a line followed by a continuation line. Reported and fixed by Ross Nobes.

2005-03-03 nonls.2002.9
If EOM singles in the local=1 simulation are treated nonlocally
(an option switched by snleom<>0), write this fact to stdout.

2005-03-03 4ext_locfit3.2002.9
local fitting for 4ext integral on-the-fly computation

2005-03-03 patcher_expire.2002.9
Expiration of web passwords dealt with by patcher. On first attempt gives message that password has expired and asks for new password, om subsequent attempts gives failed authorization message.

2005-03-04 make4.2002.9
When CONFIG becomes out of date relative to files it depends on, try
to do configure -batch and accept CONFIG if it hasn't changed

2005-03-04 print_expdom.2002.9
Cleans up the expanddomlist routine and implements some output for the
user.
files
orbdom.f src/local/

2005-03-04 bug_latgrad.2002.9
Solves the bug in lattice_gradient.f, the variable latgrad_var
is an integer but was used as logical.
files
lattice_gradient.f src/basis/

2005-03-03 molcas_h2o_dflmp2r12.2002.9
Adjust testjob energies in h2o_dflmp2r12 due to molcas changes

2005-03-04 patcher_fix.2002.9
Fix bug when reverting and reapplying installed patches. Installed patches were associated with the wrong scripts and so patcher attempted to apply the incorrect patch. Also fix bug with use of SSL. Added target for patcher in main GNUmakefile

2005-03-04 expand_strings2.2002.9
Move expand_strings from load_basis to string_utils. Also add optional
argument delimiter.

2005-03-05 sm_eom.2002.9
1) A number of CSFs for symmetries other than 1 was calculated incorrectly
in uadres and uadres_loc. It was not used at all, so no results are affected.
Insert a print of a number of CSFs for conventional EOM-CCSD.
2) Changes in do_h_eff and print_final for CC2.
3) A template for a general nonsymmetric Davidson algorithm.

2005-03-07 Molcas422.2002.9
Molcas changes to patch 422

2005-03-08 slapaf.2002.9

2005-03-09 casvb_tidy1.2002.9
Some interim tidying up.
There will be further changes to the CASVB documentation to deal
with the change from 'CORE' to 'FROZEN' in MULTI, as well as changes
to the 'examples' because of MOLPRO input checking.

2005-03-09 Molcas_alaska.2002.9
Turn down optimisation on alaska.F on opteron with portland compiler

2005-03-09 load_basis_format.2002.9
Avoids compilation error using ifc_8.1.024
Looks like a compiler bug!

2005-03-09 lattice_inp4.2002.9
Fixes bugs in lattice_inp: igr was used as pointer and input address, leading to overwriting
latgrad_var was integer in setvar/getvar. Must be double precision.

2005-03-09 nodist4grd2.2002.9
switch of distant pairs for lmp2 gradient calcs

2005-03-09 cism.2002.9
Calculate dipole transition moments from 1el transition
density CIS matrix (nonrelaxed).

2005-03-09 uadres.2002.9
Make a print in uadres optional

2005-03-10 subdirectives5.2002.9
Subdirectives must not necessarily be directives of the calling program.
Do not check for directives in subdirective mode.
Fixes wrong error messages.
Extends max number of subdirectives to 100
Modify get_alias to allow for more aliases and check max number and length of string.
New subdirectives for VB/PLOC
Fix bug in scan_inp

2005-03-10 casvb_tidy2.2002.9
Some further tidying up: mostly changes to deal with the change from 'CORE'
to 'FROZEN' in MULTI, as well as changes to the 'examples' subsection because
of MOLPRO input checking (as fixed in patch subdirectives5).

2005-03-10 configure2.2002.9
Fix for configure looking for make when run from a different directory

2005-03-10 Molcas430s.2002.9
Molcas changes for slapaf to patch 430

2005-03-10 vscfinit.2002.9
Changes for the initialization of VSCF calculation
files
frequencies.f src/opt/
molpro_interface.f src/util/
surface.f src/vscf/
vci.f src/vscf/
common/vscf src/common/

2005-03-10 b834.2002.9
Bug(s) fixed: 834
silly typo in cckext.f, introduced by patch memint_seward4

2005-03-10 dkh.2002.9
New implementation of arbitary order DK by Wolf and Reiher

2005-03-10 makedepend_buffer2.2002.9
Fix buffer overflow in makedepend.c

2005-03-11 cpl_redun.2002.9
Bug(s) fixed: 837
Attempt to fix problems with redundant rotations in CPL. Skip rotations
if lhs element is zero.

2005-03-11 restart_label.2002.9
Bug(s) fixed: 838
Fixes check of Job title in restart

2005-03-11 dftrans_loc1.2002.9
Fixes wrong memory allocation for locfit=1 in lmp2-r12 case

2005-03-11 amd64_gcc.2002.9
Change flags to c compiler on opteron for 32 bit intel compiler build

2005-03-11 dflmp2g_restruct2.2002.9
some restructuring of df-lmp2g code for upcoming df-lcc2

2005-03-12 atdens2.2002.9
Prepares atomic density guess for general case.
Atomic orbitals for general case still missing.
Pleae add to subroutine atomic_orbitals at the
end of file atdens.f

2005-03-12 matrop.2002.9
Fixes read/write in Matrop,
Checks for BEGIN, and adds BEGIN_DATA and END_DATA to written ascii files.
Adds testjob for matrop.
Fixes in prepin.f case that the first element of a data line is negative.

2005-03-12 lccsd_mp2sel.2002.9
Fixes problem with local triples in case that mp2sel is used:
must set itripl=0 in initial lmp2 calculation, otherwise crash.

2005-03-12 prepin_endproc2.2002.9
Fixes wrong end_proc in case that no curley brackets are used for defining procedures

2005-03-13 basediff2.2002.9
Minor modifications of basediff:
(i) skip if file not in present directory
(ii) print compared filenames
(iii) remove /. after base
PJK:
Make it work for a file not in the current directory.
Remove cosmetically the leading "./" in path

2005-03-14 bug841.2002.9
Bug(s) fixed: 841
Fix bug 841

2005-03-16 vcifix.2002.9
Some additional features and some fixes in the VCI program
files
coriolis.f src/vscf/
surface.f src/vscf/
vci.f src/vscf/
vscf.f src/vscf/

2005-03-16 sdomsel.2002.9
Add one more parameter for EOM excitation domains

2005-03-16 testjobs_delete.2002.9
Do not delete output files in testjob directory. Also fix support for running testjobs in develop directories.

2005-03-15 atlas_lapack.2002.9
Compile molpro lapack routines for missing atlas lapack routines. Controlled by atlas ftcflag.

2005-03-16 dflccsd2_restruct.2002.9
some restructuring of df-lccsd code for upcoming df-lcc2

2005-03-16 Molcas456a.2002.9
Molcas changes to patch 456

2005-03-16 dflccsd_psbugfix.2002.9
severe prescreening bug fixed. Bug concerning rmaxt fixed.
molecular systems with considerable sparsity may be affected

2005-03-17 matrop_mpp.2002.9
Bug(s) fixed: 842
Fixes matrop,read for mpp case

2005-03-17 molden_angular_limit.2002.9
Bug(s) fixed: 844
Trap attempts to use Molden if the basis set has more than f functions

2005-03-17 dkh_mpp.2002.9
Bug(s) fixed: 843
Use tmpnm to generate unique filenames for dkroll stuff. Still, the
files are permanent and not deleted after the calculation

2005-03-17 atlas_configure.2002.9
configure removes multiple instances of atlas ftcflag

2005-03-17 g95config10.2002.9
Drop optimizations for g95

2005-03-17 molcas_dkh.2002.9
Use Molcas version of Infinite order Douglas-Kroll routines

2005-03-17 dma_character.2002.9
Squash incorrect use of reals as characters in dma

2005-03-17 xformat.2002.9
Fix incorrect syntax in format statements: x -> 1x

2005-03-17 b796pfix.2002.9
Bug(s) fixed: 796
mpp works back for NCCKEXT=0 with -n2

2005-03-17 lattice_pgf90.2002.9
Avoids compiler errors of pgf90 for lattice

2005-03-17 optg_curl2.2002.9
Fixes case that curley brackets are around optg, forces, freq
Decrease line number in backspace_inp
Corresponding adjustment in check_nexcmd

2005-03-18 fix845.2002.9
Bug(s) fixed: 845
Fixes non-standard use of 'i' (without length specified) in formats.

2005-03-18 bug_expdom.2002.9
Small error in one of the write statements in expanddomlist caused
calculations to crash
files
orbdom.f src/local/

2005-03-18 bench_input1.2002.9
Correct some input in benchmarks for new input syntax. Still problems with big_direct_lmp2 which has different convergence thresholds in SCF. Also still errors in small2 and small3.

2005-03-18 make_patch2.2002.9
Add a target patch to main GNUmakefile which builds and runs patcher

2005-03-18 ibm_mpi.2002.9
Add LINKFC_mpi entry in CONFIG on AIX mpp build

2005-03-19 optg_prep4.2002.9
Preparation of new geometry optimizer:
Implementation of zmethod_depend
Line positioning: position_input(iline)
Posinp: support jump to labels
prepin.f: fix one-line if commands
zmatrix.f: Change iout -> 6 for error messages
Updated common/coptg and associated changes to old optg code
New optimizer still not present...

2005-03-20 ifc80off.2002.9
Warn if using version 8.0 of the intel compiler. Use location of compiler from CONFIG. Also use ifort rather than ifc or efc in CONFIG. Fix shared libraries for utilities executables on IA64.

2005-03-21 common_depend.2002.9
Bug(s) fixed: 847
Automatic dependency handling for src/common

2005-03-21 slapaf_print.2002.9
Minor clean-up of print in slapaf for Molpro environment.
Renames subroutine normal in machbnew.f, intc.f to normalv, since
dublicate with normal in Molcas/jacob.F
Adds a dummy routine normal at the end of jacob.F (to be replaced).
Activates testjob glycine_optsl.test

2005-03-21 dfeomtest.2002.9
add h2o_dfeom.test to dftestlist

2005-03-21 vscflin.2002.9
Fix for linear molecules in VSCF

2005-03-23 orbdom_unini.2002.9
Fixes uninitialized variables ii at line 2698

2005-03-23 unini_cc2.2002.9
fix uninitialized variables

2005-03-23 aix_parse.2002.9
New AIX parse objects

2005-03-23 expand_strings_fix.2002.9
Bug(s) fixed: 854
Disable optional argument in string_utils.f on AIX due to compiler bug

2005-03-23 testjobs_delold.2002.9
Delete .out_1 file before running testjob

2005-03-23 configxml.2002.9
use previous location of xml directories

2005-03-23 basediff3.2002.9
User choice for basediff if multiple matches found

2005-03-24 g95format.2002.9
Change x to 1x in format description

2005-03-24 g95table.2002.9
Bug(s) fixed: 858
Change testjob input to stop g95 parsing string variable as real

2005-03-24 citrdmbo1.2002.9
Bug related to core orbitals is fixed. The message with TRANH>=0 is added, TRANH is
not yet implemented

2005-03-24 g95opt2.2002.9
Lower optimisation on df3ext_lccsd.f and sew_molpro.f with g95 for testjobs form_mp2sel, gly1_mp2sel, isobutene_mp2 and hybrid_dft_ci

2005-03-24 ftcflag_race.2002.9
Dependencies modified so that make -j works when ftcflags change

2005-03-24 atlas_conf.2002.9
Fix for configure with atlas

2005-03-25 early.2002.9
Check, for the case when direct option is TRUE, 1) if properties are
required, 2) if symmetries other than 1 are required. In both cases
exits before CCSD with appropriate error message.
Ignore illegal symmetry in EOM card (gt nskcp) instead of error exit, print
a warning.

2005-03-25 eom_doc.2002.9
Update EOM-CCSD user documentation, add examples

2005-03-25 ibm_tcgmsg.2002.9
Fix for tcgmsg build on IBM

2005-03-30 molcas_dgemm.2002.9
Wrap dgemm calls in molcas routines

2005-03-30 Molcas493a.2002.9
Molcas changes to patch 493

2005-03-31 pathscale_eom_opt.2002.9
src/eom/optdom_eom,f broke pathscale 2.1 compiler, turn off optimisation

2005-04-01 rdip2.2002.9
clean rdip.f
add clearvar for DMZCOR
calculate 1st order perturbed CCSD amplitude for real frequency

2005-04-01 molcas_parallel.2002.9
initialise molcas Do_Real_Par logical variable.

2005-04-03 slapaf_get_iscalar.2002.9
Fixes call to getvar (ityp is output and must not be a constant
to avoid crash with pathf90

2005-04-03 opt_new5.2002.9
New geometry, hessian, and frequency drivers using procedures.
The following possibilities exisit:
optg !uses previous energy calculation as default procedure
optg,startcmd=xxx !energy procedure defined by commands between xxx and the current optg
optg,proc=name !use procedure name to compute energies. This must not contain numerical gradients or hessians.
Geometry optimizations using do-loops are no longer supported.
Documentation will follow.
mppx fully available for numerical gradients and hessians but not yet tested.
In geometry optimizations, the symmetrical part of hessian can be evaluated using symmetric displacement coordinates.
New basis set extrapolation.

2005-04-04 optg_mppx.2002.9
Fixes mppx for numerical gradients and hessians. Avoid setting mpp_state=1
in Molcas in mppx mode.

2005-04-04 unini_lcc.2002.9
fixing some uninis

2005-04-04 explicit_bugfix.2002.9
Fixes incorrectly assumed integers, variable spelling errors.
Fixes non-contiguous writem in polly integrals

2005-04-04 sdomsel3.2002.9
remove debug print

2005-04-04 procedure_mem.2002.9
Allocate memory in procedure if no memory available.

2005-04-04 optg_iprhes.2002.9
Remove debug print of hessian in opt_drv.f

2005-04-05 vscfinit2.2002.9
Initialization bug in VSCF
files
tools.f src/vscf/

2005-04-05 aix_opt_new5.2002.9
Comment out assignment of zmethod_depend at driver.f:369 as czhistory is not included in subroutine which caused compiler error with IBM AIX compiler

2005-04-05 s2_freq.2002.9
Comment out test for non-existent S2 point group at frequencies.f:2791 which crashed on dec alpha as there is already a double precision function s2

2005-04-05 ibm_linkfc.2002.9
Fix for correct LINKFC on IBM

2005-04-05 opt_rmp2.2002.9
Fix optg for rmp2/ump2. Zmethod_depend in ump2 was missing.

2005-04-05 dfeom_fix.2002.9
Bug(s) fixed: 863
Correct DF-EOM test job

2005-04-06 ccsd_loc_clean.2002.9
Removes debug print in ccsd_loc.f

2005-04-06 extrapolate_proc2.2002.9
Fixes use of procedures in extrapolate and input positioning in default_procedure

2005-04-07 patcher_redhat.2002.9
Fixes dodgy sprintf of null string in patcher.

2005-04-07 fix840.2002.9
Bug(s) fixed: 840
bugfix 840

2005-04-07 vfi5.2002.9
A first working version of the new VFI integral program. If vfi=true is on a DF method (as in
df-hf,vfi=true) and if the program in question calls basis_integrals_batchs2 for its integrals,
and if the integrals requested can be done by VFI, then the new code will be fired up. This
only works for spherical gaussians, Coulomb integrals, no Poisson functions. Other cases to
follow, but not until the new code is more efficient.

2005-04-08 r12dom2.2002.9
Corrects number of r12 pairs in lmp2-r12 (npcls is not included in nstrong any more).
Adjust testjobs ne_f12.test to new input (curley brackets added).
Add explicittestlist to test and bigtest

2005-04-08 debug_prn.2002.9
make debug print for singles more general (pass singles address
as input variables now)

2005-04-08 propag_test2.2002.9
Test for CCSD propagator

2005-04-08 ri_lmp2gfix.2002.9
Bug(s) fixed: 741
some bugfix for df-lmp2 gradients, related but not fixing bug 741
files
ri_lmp2g.f src/local/

2005-04-08 basis_contract.2002.9
Bug(s) fixed: 541
Get rid of spurious additional -17 on ityp

2005-04-08 scfpr0_misprint.2002.9
Fixes print opne to open

2005-04-08 mac_develop.2002.9
Some MAC filesystems do not discriminate between the filenames makefile and Makefile. Change makefile to GNUmakefile

2005-04-09 cphf_hessian2.2002.9
Fix analytical hessian for case that nsk.lt.nskcp

2005-04-09 hess_start.2002.9
Fixes restart with hessian from previous frequency calculation in case
that z-matrix coordinates are used.

2005-04-09 checkinp_iterations.2002.9
Print error message if iterations block is used without curley brackets

2005-04-09 scfopt.2002.9
Define default parameters for hf in hfopt.registry, and read these
in anfa.

2005-04-10 samcscf3.2002.9
Bug(s) fixed: 653
Fix the error in SA MCSCF gradients with unequal state weights

2005-04-10 newbatchs2.2002.9
Replace batchs by batchs2 in dfexch, dfmp2, dflmp2. This allows the use of option vfi in these programs.

2005-04-11 propag8.2002.9
Implementation of CCSD propagator.

2005-04-11 numgrad.2002.9
Various fixes for numerical gradients. Dipole moments can be given via variable names.
Fix input positioning for case that several forces commands follow each other.
Variable gradvar set for numerical gradients if option varsave is given.
Trap reading variable definition in kraft.f and krafta.f.
Recompute wavefunction at initial geometry if command forces,numerical is used.
Avoid reading input in aoint.f/binput.f/aosort.f unless int command is used.
New testjob cn_samc_forces.test

2005-04-11 propag_cor2.2002.9
fix errors: parameter without (); unitialized variable ...

2005-04-11 sapt_divfixes.2002.9
some misc fixes in df-dft-sapt

2005-04-11 getmachine_absoft.2002.9
Fix ./configure so that getmachine works on MacOSX if ABSOFT is not set but f90 is in PATH

2005-04-11 fix715.2002.9
Bug(s) fixed: 715
screening statistics for lccsd (D2ext) fixed

2005-04-11 propag_getvar2.2002.9
dimensions ityp used in getvar, otherwise overwriting and error on hp.
iteration -> iterations in some prints where plural should be used.

2005-04-11 hpux_config.2002.9
Bug(s) fixed: 870
HP-UX does not have -I flag to diff. Changed GNUmakefile so that regeneration of CONFIG still works

2005-04-12 fix840a.2002.9
Bug(s) fixed: 840
Redirects all screening print to iout so it goes to logfile in geometry optimizations.

2005-04-12 fix715_2.2002.9
Bug(s) fixed: 715
screening statistics for lccsd (D2ext) fixed

2005-04-12 pgf90_60fixes2.2002.9
Fixes some format statements which had missing commas and caused
compilation errors with the newest pgf90 version.
Initialize info=0 in subr. explicit_df_coeffs

2005-04-12 hpux_awk.2002.9
Bug(s) fixed: 868
The awk command on HP-UX cannot cope with the long lines in PATCHLEVELS

2005-04-12 multi_diagci3.2002.9
Makes diagci the default in all iterations of multi and increase default accuracy of diagci.
This make convergence faster and more robust. But o3 testjobs had to be modified since
the first multi now converges to a different state with lower energy (there are 2 almost degenerate states).
In the new testjobs the problem is avoided by performing an initial casscf with more inactive orbitals.

2005-04-12 Molcas550.2002.9
Molcas changes to patch 550

2005-04-13 table_type5.2002.9
Bug(s) fixed: 874
No longer double up backslashes in strings, but do not put them there
at all, instead using char(92).
Fix bug 874 associated with bad counting of skip round literals for header formats.

2005-04-13 opt_pgf6.2002.9
Portland compiler Version 6 for opteron optimisation information

2005-04-14 r12eqs.2002.9
Fixes ill-conditioned equations in MP2-R12 by projecting out small or negative eigenvalues
of the B matrix.

2005-04-15 bug594.2002.9
Bug(s) fixed: 594
Procedure to close previous integral file when creating new file moved from compress.f to aoint_matrix.f so that it is called if integrals are not compressed

2005-04-15 vibgeom.2002.9
Bugfix in VCI correction to the geometry

2005-04-15 massfreq.2002.9
Determination of symmetry labels when center of mass is not in the origin

2005-04-15 rest_newpl2.2002.9
restart option for domain restart, but reconstruction of pair lists

2005-04-16 fill_cosmo.2002.9
Replace assignments in fill_cosmo_grd1082.f by block data to avoid
excessive compile times with optimization.

2005-04-17 matrop_comma.2002.9
add missing comma

2005-04-17 util_auto.2002.9
Fix two errors in construction of addresses of
intermediates, errors appeared in high-symmetry cases.

2005-04-17 eompropD2h.2002.9
nlv1 was used in icorr instead of nlv1m for some auxiliary vectors,
what caused errors in transition dipole moments for
some states for D2h symmetry.

2005-04-17 propag8a.2002.9
subroutine construct_single_adresses was called with 4 parameters
instead of 3

2005-04-18 massfreq2.2002.9
Fixing the output from massfreq patch
files
frequencies.f src/opt/

2005-04-20 massfreq3.2002.9
D2d fix in harmonic frequencies

2005-04-20 patcher_sgi.2002.9
Minor fix for setting NULL string in patcher on sgi

2005-04-20 r12versions.2002.9
Separates out parts of the R12 program specific to A'** and WOF
to increase efficiency.

2005-04-20 dkh_close.2002.9

2005-04-21 massfreq4.2002.9
Fix the symmetry labels for linear molecules
files
frequencies.f src/opt/

2005-04-21 prop_doc.2002.9
Remove one work (program)

2005-04-21 cosmo_blk.2002.9
Name block data for cosmo and add external in molpro.f
Remove word "data" in double precision data basgrd. This fixes
error on hp-ux and pgf90

2005-04-22 vibgeom2.2002.9
Bugfix for coriolis coupling and vibrationally averaged structures in VSCF calculations

2005-04-22 lattice_oneel3.2002.9
Modify lattice_oneel.f to avoid wrong result with lattice
due to optimization with pathf90. It was formally incorrect code
(two arrays at same memory location, and copying from one to the other),
even though it worked on all other platforms.

2005-04-23 lattice_test.2002.9
New bigger testjob for lattice

2005-04-24 aoint_inp.2002.9
Bug(s) fixed: 878
Fixes aoint_inp to handle compression input correctly.
Fixes some typos in getinp.f, affecting global input routines only.

2005-04-24 cckext_mpp.2002.9
Fixes cckext for two-node mpp case. Affects mp2pol and eom.
Parallelization over pairs can now be disabled in cckext by
setting nopara=.true. In this case, iproc_pair(ip),
ipstart_proc, ipend_proc are not used but note that storage
of the operators is then different.

2005-04-25 show_format2.2002.9
Avoid input error if format is given in square brackets after show

2005-04-25 propag_more4.2002.9
Add more terms to CCSD propagator. Now it contains all terms up to
3rd and 4rd order in fluctuation operator.
rm directory libs created by propag_more2

2005-04-25 testjobs_clean.2002.9
Update veryclean target of testjobs/Makefile

2005-04-25 ccmp2_mpp.2002.9
Adds missing global_sync after mpp_state=2 section with writing.
Hopefully fixes multi-node errors in ccsd with implementation=ga (e.g. eom)

2005-04-25 read_lattice_mpp.2002.9
Fixes read_lattice for mpp case. Read lattice only on processor 0 and
then broadcast the data.

2005-04-25 cipt2_mpp.2002.9
adds missing reserve in reservrs2 for cipt2.
Comments out warnings about non-zero p-space grads.

2005-04-26 drvprop_fg2.2002.9
Attempt to fix symmetry handling in drvprop for operator FG. File
has been sent to Roland for checking. Fixes crash in mpp case.

2005-04-27 cirs2iic_print.2002.9
Comment print about small denominators in cirs2iic.f

2005-04-28 grid_freeze2.2002.9
Bug(s) fixed: 856,857
New routine freeze_grid_and_domains in opt_drv.f (domains not yet done).
Freeze grid in numerical gradient and numerical hessian.
New variable !GRID_FREEZE: If negative, no grid freeze control. In this
case the input variable GRID_FREEZE is used in dftgrid.f
If !GRID_FREEZE=0: relax grid; if !GRID_FREEZE=1: freeze grid
Fix in aoint: call grid_set_all_dirty if basis, geometry, or symmetry changes.
Fix in dftgrid.f(grid_open): Check for new signature was ignored, since enuc_cgrid was remade in call to grid_set_dirty.
I believe that now grid_set_dirty is called correctly, depending on GRID_FREEZ and new signature.
But still the grid seems always to be remade, since grid_set_dirty is called repeatedly from other places (e.g. init)
with positive record number. I do not dare to touch this!
It is surprising that nevertheless the results of c2h4_ksfreq.test slightly changed.

2005-04-28 cgadr_opt.2002.9
Fix nasty bug caused by dublicate use of common cgadr for different purpose.
mrci/caspt2 overwrote addresses in optg!

2005-04-28 absoft1.2002.9
Absoft configure options

2005-04-28 goto_begin.2002.9
Makes goto working if the target command starts with BEGIN (begin is ignored).
Fixes hessian_drv to handle restarts correctly if multiple freq commands are present.

2005-04-28 dflcc2_3ext.2002.9
3ext vir diagramm for DF-LCC2
files
df_lcc2_3ext.f src/local/
ccdomain.f src/local/
ccsd.f src/ccsd/
ccsd_loc.f src/local/
df_3ext_toolbox.f src/local/
df_transform.f src/util/
clocal src/common/

2005-04-28 propag_COR.2002.9
An error fixed which affected propagators with nonzero real frequencies.
Some cleaning made.

2005-04-29 freqreq2.2002.9
DUMPFREQ -> !FREQREC everywhere

2005-04-29 polyx.2002.9
add variables POLYX, POLZX, POLZY (since my propagator produces slighty
different POLYX and POLXY, it is a feature of the method, not an error!)

2005-05-01 domain_freeze2.2002.9
Freeze domains and df-hf fitting domains in numerical gradients and frequencies.
New handling of this in subroutine freeze_domains, opt_drv.f
Domains and dft grids are now frozen in exactly the same way.
Fix hessian restart to recompute hessian if method or energy has changed.
Fix cpl.f to exit iteration if update=0
Use iprint(39).ge.0 for printing cpu-times in lmp2g fitting routines

2005-05-01 numgrad_xyz.2002.9
Fixes wrong unit conversion of gradient for symdispl case with xyz coordinates (variables in ANG)
Add new testjobs to check this case.

2005-05-01 b871a.2002.9
Bug(s) fixed: 871
call reserv for mkcp always

2005-05-01 opt_varenergy.2002.9
Fixes wrong print of energies if variable is optimized.
If forward differences are used for gradient, switch to central
of optconv.lt.0.1; in this restart hessian update.

2005-05-02 unini_dflcc2.2002.9
3ext vir diagramm for DF-LCC2
files
df_lcc2_3ext.f src/local/

2005-05-02 checkinp_variables.2002.9
Trap ilegal setting of variables within command blocks.

2005-05-03 propagSW4a.2002.9
changes in S operator (singles part of S[n] was 2 times too big);
add missing diagram for W4 term

2005-05-03 liis_eom.2002.9
Use LIIS in several places: eq. for Lambda vector in CCSDP,
for T(1) vector in rpolo and rpolc

2005-05-03 hessrec_inp.2002.9
1.) Fix problem with rs2 gradients if starting orbitals taken from dft
2.) Attempt to make input for hessian more consistent for hessian/freq and optg:
HESSIAN,READ[HESS] reads most recent hessian
HESSIAN,READ=record or HESSIAN,HESSREC=record reads hessian from given record
FREQ,READHESS reads most recent hessian
FREQ,READHESS=record or FREQ,HESSREC=record reads hessian from given record
OPTG,READHESS reads most recent hessian
OPTG,HESSREC=record reads hessian from given record

2005-05-03 domain_freeze2_aix.2002.9
Fix use of integer as logical in opt_drv.f:2101

2005-05-04 cipro_title.2002.9
Fixes doublicate print of program title if command begins with BEGIN

2005-05-04 dkh_flexmem2.2002.9
Bug(s) fixed: 862
arbitrary-order DKH routines: parameters for memory management of
arrays no longer common but explicitly included in the parameter
list upon subroutine call;
solves the bug 862 (Cs* (dkroll) tests crash on linux P4/ifc8.1)

2005-05-04 driver_idir.2002.9
Eliminate use of variable idir in driver.f which us used in common/coptg
for reaction path direction.

2005-05-04 hcn_optts.2002.9
Corrects input in hcn_optts.test according to new options of patch hessrec_inp

2005-05-05 startt1.2002.9
1) Nonzero start in linear equations for T(1) (CCSD perturbed 1st order amplitude)
is now possible, option controlled by START1=n:
n=0 start from zero (default)
n=1 look in record START for EOM vector closest in energy to a given frequency omega
and start from it, in case of failure start from zero
n=2 for the second frequency in pair (omega,-omega*) start from converged vector
for frequency omega
n=3 if calculation is made for several frequencies omega1,omega2,omega3...,start
from a pair of converged vectors for omega(n-1)
2) if SHIFTET1.ne.0, use it as a shift in ccdui and ccdtij called from do_resid1
or for do_resid.
Can be very useful to force the convergence for higher frequencies.

2005-05-09 licenser_strings.2002.9
New licenser object for i386; fix testjobs with incorrect case comparison
that trip over the changeed licenser, which now no longer forces case.

2005-05-11 dispcoef5.2002.9
1) Dispersion integrals for long-order intermolecular interactions
are calculated from CC propagators by means of numerical integration
2) further improvements in finding the best starting vectors for
LE for T(1): use rescaled rhs for frequencies larger than 0.2 (startt1=4)
or for all frequencies (startt1=5)
3) typo in make_s2_3 icore->icori corrected
4) save propagr only if ld1>0 in calc_propag
5) calculate isotropic dispersion coefficients
6) some check is made if saved propagators for molecule A were calculated
for the same input parameters as for molecule B

2005-05-11 mp2pol_rec.2002.9
Checks for exisiting records in ccsd.f and mp2pol.f to avoid crash if mp2pol is run twice

2005-05-11 binput_codelength.2002.9
Increases length of character code in ecpinp to 16 bytes to avoid crashes
like ERROR IN GETS: STRING AUG-CC-PVDZ LONGER THAN 8 BYTES

2005-05-11 enddo_check.2002.9
Fixes missing error exit if endif is used instead of enddo (or vice versa)

2005-05-11 mac_token2.2002.9
New token for apple MacOSX

2005-05-11 identifier31.2002.9
Some compilers, such as Absoft on Mac and the SGI compiler, have 31 character limits for identifiers such as subroutine names.

2005-05-11 4ext_bigio.2002.9
Bug(s) fixed: 893
sort and read/write based on reals for 4ext

2005-05-11 dkh_transferops2.2002.9
Modify dkhinf.f to store large character arrays in dynamic memory.
Still more could be done along similar lines, but at least the biggest
arrays are removed. Tested with ifc8.1, pgf90/6.02, pathf90/2.1, hp-ux f90/2.9.2
dkh_transferops2: activate new code also for Molcas
dkrelint.F: idgb was defined in a wrong place and then undefined in later calls

2005-05-12 hpconf.2002.9
Update hp.conf for f90 2.9.2

2005-05-12 quickstart.2002.9
Adds new stuff about curley brackets to quickstart manual. Removes section on procedures
(should be replaced by new stuff later)

2005-05-13 dftrans_lccsd_fix.2002.9
usual problem with dgetrf on opteron

2005-05-13 examples1.2002.9
Bug(s) fixed: 900
First batch of changes to examples directory to account for new input parser

2005-05-13 dflcc2_V1.2002.9
3ext/3occ diagrams of df-lcc2 V1 residual vector

2005-05-17 throvl.2002.9
New threshold throvl for smallest allowed eigenvalue of S

2005-05-17 put_geometry.2002.9
Calls zmat_evaluate in intface.f
Moves call to intface from molpro_aux to driver (since zmat_evaluate needs memory).
Now put,molden or put,xyz work directly after geometry

2005-05-18 newtoken3.2002.9
New licence tokens for IA32/Linux and IBM/RS6000

2005-05-19 freezfitdom.2002.9
Freezes fitting domains in dftrans_lmp2, dftrans_lccsd, dftrans_lmp2_r12.
Since the fitting domains are based on orbital domains or united orbital
domains, which are already frozen, only the procedure for domain extensions
must be frozen. This is achieved by fixing the atomic coordinates, which are
used to set up the distance matrix or connectivity matrix. The atomic
coordinates are now save/restarted in ccsav_loc/ccrest_loc. Memory for
these coordinates (rref/q(irref) is allocated in ccsd/uccsd/ccsd_loc.

2005-05-20 linux_mkl721.2002.9
Adds support for mkl7.21 in linux.conf

2005-05-20 lst_axbl4cp2.2002.9
Remove debug print for lst_axbl4cp

2005-05-22 propag_better_start6.2002.9
1) Interrupt iteration process if there is evidently no convergence
2) another start option which improves convergence of LE for imaginary
frequencies
3) implement skew-symmetric iterative solver for hard to converge
imaginary cases, to be used as last resort only.
4) dump all information, necessary to calculate mixed isotropic
C6 coefficients (or to redo calculations for one unconverged frequency only)
to an ascii file name.dispinfo
5) additional thrpropag option, if >0 - use it as the convergence threshold
for T(1) in propagator instead of default threshold related to thrden

2005-05-23 nonebc2.2002.9
Bug(s) fixed: 903
Implements Wim's MP2-R12/2A' and our MP2-F12/2A' without recourse to
the extended Brillouin condition. The old methods (with the EBC) are
accessed by specifying ansatz='R12/2*A`' for example. Now with some
bugs fixed.

2005-05-25 freezfitdom2.2002.9
Adds missing parameter rref in entry cc4ext_drv, rather in setup1_3ext.
Adds missing parameter rref in call to df_transform in ccsd.f

2005-05-25 casvb_tidy3.2002.9
Uninitialized variables.

2005-05-25 ccsd_update.2002.9
Attempt to improve ccsd convergence by restricting step size of each amplitude to 0.1

2005-05-26 cexplicit_bfun.2002.9
Adds length declaration for cexplicit_bfun

2005-05-29 propagbs11.2002.9
Bug(s) fixed: 910
New start options for rpolc and rpolo,
e.g. Pade start
add missing initialization of jsolve (bug 910)

2005-05-28 buildpatch_comment.2002.9
Modify installation instructions at start of individual patch files

2005-05-30 zero_info.2002.9
add info=0 before dgetrf

2005-05-31 refer.2002.9
Adds density fitting references to refer.tex

2005-05-31 dftaliases.2002.9
Add aliases B-VWN, P-B, BH-LYP

2005-06-01 g95_external_loc.2002.9
g95 now has a loc intrinsic, but it doesn't work if pointer is different size to integer

2005-06-01 tabplot.2002.9
Some modifications of table plot: symbols smaller and filled,
max. symbol number to avoid errors,
colors restricted to black,blue,red,green

2005-06-01 optg_hess8.2002.9
Implements case that hessian can be computed with different procedure than energy and gradient
Implements most parameters as options for optg.
Updates documentation and examples for optg.

2005-06-02 soper1.2002.9
add missing dscal, affected CCW4

2005-06-02 patcher_authfail.2002.9
Website authentication failure message changed

2005-06-02 vsurfopt.2002.9
Some new options for VSCF calculations

2005-06-02 optg_optav3.2002.9
Fixes problem with sa-mcscf/rs2 gradients introduced by optg_hess patches
Make sure that saveact/savexyz only done on processor 0
New option to save gradients along reaction path in a file

2005-06-02 rdip_unini.2002.9
fix uninitialized iur

2005-06-02 rollback7.2002.9
Roll back patches to find bugs

2005-06-03 lsints21.2002.9
fix two bugs in spin-orbit code:
1. wrong sign in one-electron operator for low symmetry cases
2. missing inizialization causing segmentation fault when changing symmetry

2005-06-03 mp2pol_records.2002.9
Bug(s) fixed: 899
The file records for mp2pol are now defined in common/cphf

2005-06-04 readvars2.2002.9
Fixes readvars for case that blank is missing after equal

2005-06-06 dftopt.2002.9
Bug(s) fixed: 857,891
New global thresholds GRID (grid target accuracy) and GRIDMAX (max threshold for coarse grid).
New KS options GRID, GRIDMAX, COARSENESS as well (if given these have preference).
Default accuracy changed from ENERGY to GRID (this can be reverted by setting GRID=0
in thresh.registry). Adds GRID threshold to testjobs were needed to get same energy as before.
When creating the grid handle record, reserve more space to avoid record extensions, which
cause trouble in mpp case. All this should be reviewd by PJK. Look for comments chjw.

2005-06-06 fix913.2002.9
fix bug 913: missing initialization bug causing wrong results in inline call to so integrals

2005-06-06 blastest_format.2002.9
Increases format for MFLOP/MBYTE in blastest.f since we can now get over 10 GFLOP!

2005-06-07 checkinp_data2.2002.9
Fixes bug in checkinp concerning data blocks

2005-06-07 citrdmbo2.2002.9
Few bugs in CITRDMBO module were fixed:
wrong configuration generation in some cases, some inialization missing and error in the standalone run

2005-06-09 removestop.2002.9
Replaces all stop by calls to fehler or error.
Checks in fehler if memory has been set and exits immediately if not.
Calls mpp_close before ga_error. This is essential to avoid that processes keep going
after a crash

2005-06-09 mp2pol_records2.2002.9
The warning of uninitialized variables in mp2dip.f
is fixed.

2005-06-09 iom_deletem.2002.9
Fixes a terrible bug in deletem (wrong arguments for file_length), causing negtive file lengths
This was reason for failure of h2o_mscaspt2_opt in mpp mode (bug 839)

2005-06-10 displ_overlaps.2002.9
This adds the possibility to calculate exact overlap between the two MRCI states at different geometries.
The calculation is done through bi-orthogonal transformation, controlled by BIORTH keyword of TRANS, as usual.
For this, the structure of MRCI CI vector record is changed: geometry record is added, version 20029.
some changes in property program is done: GEOM -> SAVEG; added OVD as synonym to DISPL (otherwise MATROP does not work).

2005-06-01 vwn80_doc.2002.9
Bug(s) fixed: 907
Fix VWN80 documentation which specified (6pi)^2 rather than (6pi^2)

2005-06-10 new_ddv.2002.9
The interface to new DDV routine from Molcas

2005-06-12 startt1_cor2.2002.9
in startt1=7 and 8 options guess vectors were wrong.

2005-06-13 displ_overlaps2.2002.9
fixes displ_overlap (TROV was not set)

2005-06-13 neworient9.2002.9
Keep orientation if symmetry elements change, e.g., after frequencies. So far,
symmetry changes caused zstatus=-1 and initial=.true. in zmatrix.f, and
then the old geometry was not kept. Now the program attempts to keep
the orientation always, unless the molecule (nuclear charges) change.
Fix error in print statement in numhess_mppx.
Reset variables GXi, GYi, GZi after reorientation. This fixes bug 708.
Increases max number of variables, since GXi etc are now always created and
this caused overflow in caffeine_opt.test
Force 3N optimization if orientation is requested.
New testjobs for orient/noorient with cartesian input

2005-06-14 mppkill.2002.9
When mpp job exits with error all processes attempt to kill all other processes

2005-06-15 mudens.2002.9
Changes the default for saving the mcscf density matrix yetr another time:
now the density is saved by default in single-state calculations, and the
state-averaged density in multistate calculations. If the dm card is
present, the individual densities for each state are also saved. This
patch avoids problems in subsequent localization.

2005-06-15 zero_pren.2002.9
The accumulators pren and prem were set to zero in the wrong subroutine in drv2el_compress.f

2005-06-16 reavar_print.2002.9
Do not print variables holding cartesian coordinates in restart

2005-06-16 ftconv_ifndef.2002.9
preprocess #ifndef correctly

2005-06-17 ftc_molcas_defaults.2002.9
Workaround to add _New_ to default flags in ftc so that Molcas files preprocessed correctly. Proper fix would be to process #define correctly in ftconv.f

2005-06-17 inparrays.2002.9
New parse routine inparrays also returning individual strings

2005-06-17 checkinp_begin.2002.9

2005-06-17 prepin_err.2002.9
Fixes bug causing no error exit in serial version after error in prepin

2005-06-17 propag_start30.2002.9
one more start for LE in propag

2005-06-18 readdump_orbtype.2002.9
Allows the use of LOCORB, NATORB, CANORB as aliases for LOCAL, NATURAL, CANONICAL

2005-06-19 multi_maxci2.2002.9
Increases maxci and makes modifies some parameters in muwrn1 to get more
stable convergence.

2005-06-20 locali_sortlist6.2002.9
Implements sorting of orbitals according to a list of atoms and domains.
Disable use of multi extra symmetries as separate localization groups.
Recompute occupation numbers for localized orbitals, and set numerically
zero ones exactly to zero to avoid dump in intface.f.
df-hf domains (subr df-orbdom) now sorted according to decreasing charges.
Threshold thrchg now correspond to charges (factor 2 as compared to before).

2005-06-20 mergedom_inp.2002.9
Implements a new card (mergedom) for the local calculations. Should be used as:

2005-06-20 status_testjob.2002.9
Bug(s) fixed: 920
Update energy to take account of changes due to patch multi_maxci2

2005-06-21 mergedom_out.2002.9
Improved output for the mergedom card
files
mergedom.f src/local/

2005-06-21 nzhistory_max2.2002.9
Increases nzhistory_max from 20 to 200
Fixes print format for error message if nzhistory is exceeded.

2005-06-22 fix893.2002.9
fix for bug 893

2005-06-22 startt1_op11.2002.9
Improved Pade start

2005-06-23 fix_kraft1.2002.9
fix bug in forces when calculating analytic nacme for SA-MCSCF.
lif_nacme job is changed.

2005-06-23 coreocc.2002.9
Bug(s) fixed: 921
Count properly the numbers of core orbitals in each symmetry when cartesian
rather than spherical harmonic functions are used.

2005-06-24 new_ddv_testjobs.2002.9
correct two test jobs after patch new_ddv

2005-06-24 bo_testjob.2002.9
add testjob lif_nacme_bo to the opttestlist

2005-06-24 restrict.2002.9
When ignoring core or closed-shell orbitals given on restrict cards, also reduce the number of min and max electrons by 2.

2005-06-26 aoint_dft.2002.9
Call to grid_all_dirty only if new_geometry.eq.0 to avoid error in restart if wfu file contains a grid

2005-06-26 mpp_string.2002.9
Increase size limit on environment variables in mpp version from 255 to 1024

2005-06-28 dynpol.2002.9
perturbed states in CI

2005-06-28 modelhes_z18.2002.9
adds model hessian support for heavy atoms Z>18 (with new DDV routine) and changes corresponding testjobs

2005-06-29 propag_an.2002.9
1) add a parameter which does not allow for the interruption of the
iteration process while doing LE solve
2) analysis of contributions from various terms improved

2005-07-01 zmat_orient3.2002.9
Fix first non-ero x,y,z coordinates to be positive, to obtain a unique
orientation with respect to reflection at the cartesian planes.
Fixes awful overwriting error in zmat_read, caused by truncations of
commons when cleaning up numhess stuff.

2005-07-02 caspt2_denom3.2002.9
Limit coefficient updates to 0.1 per iteration

2005-07-02 peterson_libmol.2002.9
New Basis sets for transition metals from Kirk

2005-07-03 locali_isyref.2002.9
Sets isyref, ms2, istate correctly in locali.f; unless given in input, these
are taken from the dump record and transfered to the new dump record.

2005-07-07 sapt_divfixes2.2002.9
more fixes

2005-07-10 rs2c_cleanup.2002.9
Remove/clean some print to unit 6.

2005-07-11 check_dump.2002.9
Set check_dump now returns idiff=2 if molecule changed. This fixes case in which molecule
changed but basis dimension did not change, leading to error message in scfpr0

2005-07-11 citrdmbo3.2002.9
Fixes the bug in CITRDMBO with more than one reference symmetries

2005-07-11 r12_no_x2.2002.9
Redefines some output in the R12 codes. Now all programs produce a non-invariant
and invariant answer. Variables are set with both energies, but the energy that
ends up in energ (and saved in variable ENERGY) is always the invariant one.
The meaning of ansatz A and A' has changed to come into line with Klopper and
Samson. Ansatz A means no X terms and ansatz A` means include X terms. Thus the
allowed input includes ansatz='2a`', '2a', '2*a`', '2*a', and these can be prefixed
by 'R12/' (the default) or 'F12/'.

2005-07-11 slapaf1.2002.9
Slapaf Interface is done through input file. Possibility to define
internal coordinates and constraints is added. Documentiation is still to come.

2005-07-12 citrdmbo4.2002.9
Fixes the bug in CITRDMBO when orbital dimension is changed between runs

2005-07-14 procedures_del.2002.9
Delete procedures.f which is left due to faulty dependencies

2005-06-02 Molcas599.2002.9
Update Molcas to level 599

2005-07-14 peterson_defbas2.2002.9
defbas including the new basis sets from Kirk.

2005-07-16 opdom_lccsd.2002.9
Cleanup algorithm for united k2ext domains. Do not use triangularity any more.
Results should be unchanged.

2005-07-19 taprea_error.2002.9
If an error in restart occurs, attempt to stop without modifying
the files. This should avoid messing up files if one restarts
with a wrong version (e.g. i4 instead of i8).

2005-07-19 parse_format.2002.9
Modify formats for long variables to print indices correctly.

2005-07-19 citrdmbo5.2002.9
Fixes the bug in CITRDMBO due to some cases when molpro SVDCMP returns negative SVs

2005-07-19 molcas_alternate_return.2002.9
Removes what appears to be an unused routine that breaks g95 by
having alternate returns (I don't know whether this is real f90
or an extension).

2005-07-19 Molcas599fix.2002.9
Fix of list2.F for undefined variables in Molcas599

2005-07-19 eom_mpp.2002.9
Get liis working in mpp case.

2005-07-19 optg_varstep.2002.9
New alias varstep for numerical in optg, to be consistent with forces and frequencies.

2005-07-19 r12_no_x3.2002.9
Redefines some output in the R12 codes. Now all programs produce a non-invariant
and invariant answer. Variables are set with both energies, but the energy that
ends up in energ (and saved in variable ENERGY) is always the invariant one.
The meaning of ansatz A and A' has changed to come into line with Klopper and
Samson. Ansatz A means no X terms and ansatz A` means include X terms. Thus the
allowed input includes ansatz='2a`', '2a', '2*a`', '2*a', and these can be prefixed
by 'R12/' (the default) or 'F12/'.
Further lot of changes: if you ask for ansatz '2A`' or '2A' you get all possible
energies using the given integrals, namely 2A`, 2A, 2A(diag), 2*A`, 2*A, 2*A(diag).

2005-07-19 printvar.2002.9
Fix format for long variables in printvar (restart case)

2005-07-20 lmp2r12_mem2.2002.9
Fix memory problem in dftrans_lmp2_r12.f.

2005-07-20 numgrad_zgradvar3.2002.9
Fixes numgrad_mppx to order gradients in zgradvar according to zvarsym, not active.
This caused chaos if inactive variables were present.
Fixes option SPACE in opt_drv.f.
numgrad_zgradvar3 fixes superstupid bug in numgrad_zgradvar2

2005-07-23 dflmp2_r12test.2002.9
Adjusts df_lmp2_r12 testjobs to new meaning of parameter inverts

2005-07-23 dftrans_lccsd_can2.2002.9
Implements dftrans_lccsd for canonical case
Modifies testjob h2o_dfeom.test which uses this new feature.

2005-07-24 mp2r12_test.2002.9
defines variable energ(1) to include correlation energy in explicit_util.f
Adjusts input of testjobs
The setting of variables is still inconsistent, depending on whether 2*A or 2A
is used.

2005-07-27 vscftripl.2002.9
Change of storage format for three-body terms in VSCF calculations
files
coriolis.f src/vscf/
driver.f src/util/
surface.f src/vscf/
tools.f src/vscf/
vci.f src/vscf/
vscf.f src/vscf/
common/vscf src/common/
commands.registry lib/
h2o_vci_restart.test testjobs/h2o_vci_restart.test
h2o_vci.test testjobs/h2o_vci.test

2005-07-27 enepart_npcls.2002.9
Fixes writep to include close pairs. The number of pairs summed was incorrect,
since npcls was missing.

2005-07-27 risum_print.2002.9
Adds debug print of Vij, Bij in r12_a_energy
Print ri extension range in r12dom.f

2005-07-27 vci_logical.2002.9
Removes a comparison of two logicals that is not allowed by g95 and
is therefore probably not legal f90/f95.

2005-07-28 r12_invert.2002.9
Mends incorrect interpretation of the meaning of variable 'invert' in
cfit.registry, so that, by default, the r12 codes use cholesky
decomposition (more stable) rather than matrix inversion in the
density fitting.

2005-07-28 dfkssapt_fxc_fit.2002.9
improvements calc xc kernel

2005-07-28 dflcc2_GS.2002.9
df-lcc2 GS amplitudes

2005-07-28 fix_dftrans_lcc2.2002.9
fix for incompatibility with dftrans_lccsd

2005-07-28 reserve_eom_save.2002.9
Bug(s) fixed: 897
Do reserv for records where EOM-CCSD vectors for left and right runs will be saved.
This prevents "panic" in eomprop subroutine while run on two nodes on different
computers.

2005-07-29 df_cckext.2002.9
Implement the analogue of cckext with density-fitted AO integrals

2005-07-29 readcommands3.2002.9
Adds eompar etc as directives for cis.
Treat CIS as special case in readcommands to avoid problem with cisd

2005-07-29 fix_df_lcc2_V1.2002.9
fix for df_lcc2_V1.f plus testjob for df-lcc2

2005-07-31 df_cckext_opt.2002.9
1st attempt to fix df_cckext for Opteron.

2005-07-31 datamod.2002.9
Fixes wrong print of timings after certain commands, e.g., data

2005-08-03 fix_mpp_sapt.2002.9
Fix wrong check for AO integrals in SAPT when MPP

2005-08-03 Molcas822.2002.9
Update Molcas to level 822

2005-08-04 molcas_atlas.2002.9
Extra lapack routines missing from atlas which are needed for new molcas merge

2005-08-06 mp2sel_new4.2002.9
New implementation of domain selectrion using energy threshold

2005-08-08 printenerg.2002.9
Cleans up final print of cpu and energies. Reserves record 520 for molcas_vars

2005-08-15 citrboh1.2002.9
This is the first attempt to program transition Hamiltonian for MRCI state with different orbitals. At the moment only CAS
(noexc) states are programmed.

2005-08-16 citrboh1fix.2002.9
fix misprint in cckint.f in citrboh1

2005-08-16 citrboh1fix2.2002.9
fixes my misunderstanding of using oprod routine, causing segmentation fault on opteron and others.
also I forgot debug printout in hfma. Sorry.

2005-08-16 commonf90.2002.9
f90-compliant common files

2005-08-16 twominus2.2002.9
Get rid of all -- in output so that output can be a well-formed XML file

2005-08-14 keepcls.2002.9
Modify lccsd so that keepcls=1 means to keep close MP2 pairs in calculation of residual

2005-08-17 xml_tidy2.2002.9
some tidying of xml output stuff

2005-08-17 faster_molver2.2002.9
Much simpler evaluation of list of patches in molver.
faster_molver2: work around bug in sed on HP-UX

2005-08-17 ao_int_eval.2002.9
Adds missing argument intdone in some places

2005-08-18 fcmlc.2002.9
clear up ambiguous type casts in fcmlc.c

2005-08-19 fix930_2.2002.9
fixed bug 930; in the future parameter maxbfn should be removed from molcas.
cleaned up unused .fh files and those that must not be used. _1: file blksize.fh
restored as needed by fastio.F _2: parallel gamod.F was corrected for missing
declarations after .fh removals..

2005-08-19 twominusmore.2002.9
Get rid of all -- in output so that output can be a well-formed XML file

2005-08-21 mrcc.2002.9
mrcc program by M. Kallay and J. Gauss

2005-08-22 mrcc_test.2002.9
Adds simple testjobs for mrcc

2005-08-22 mrcc_interface2.2002.9
Interface for mrcc program of M. Kallay and J. Gauss

2005-08-22 to_df3ext_opteron.2002.9
The call to to_df3ext transferred wrongly some integer variables
to the subroutine (iofs and nmjk in to_df3ext were 1 instead of 0,
if the call in ccsd was the following:

2005-08-23 mrcc_revert.2002.9
Deletes mrcc files from distribution (possibly to be replaced by a module)
No change to mrcc_intface.

2005-08-24 dfcckextao3.2002.9
Some corrections to df_cckext for i8 case.
Extended cpu print added.

2005-08-24 result2.2002.9
Consolidate printing/punching of all matrix elements and energies into
output_result

2005-08-24 resultf.2002.9
Fix little problem in result.f90 associated with look-ahead evaulation of
logical depending on optional argument.

2005-08-24 print_ampl_cor.2002.9
Do not print amplitudes if UNREASONABLE NORM, unless a user specifies cp>=0

2005-08-24 ftn.2002.9
Adds -cpp option to ftn

2005-08-26 fix935.2002.9
fixes bug 935

2005-08-26 citrboh1fix3.2002.9
fixes my bug in check_jkoper when jk_biorth is set; now recalculation is forced and so the routine is essentually skipped.
zero orbitals are written to force future recalculation and corresponding check is added.

2005-08-26 mrcc_interface7.2002.9
Execute mrcc in temporary subdirectory to avoid name clashes. Modify mrcc testjobs.
Add checks for input inconsistencies.
Adds new mrcc testjobs.
Check if dmrcc is available and skip testjobs if not.
Makefile for mrcc. Works with ifc; modifications for other compilers to be done.

2005-08-30 xcc_prop.2002.9
Implementation of eXpectation value CCSD density matrix
(the formula: <e^S|e-T E(pq)eT>).

2005-08-30 mrcc_mpp.2002.9
Make test for mrcc work in parallel

2005-09-01 cbas90.2002.9
Convert some commons to f90 free format compatibility

2005-09-01 global_ftn.2002.9
Use -p flag when setting include path for modules from src/global with absoft compiler. Also check whether it should be ../global or ./global

2005-09-01 lhf2.2002.9
Code from Andreas Hesselmann for local HF (local exchange) with and
without density fitting.

2005-09-01 xmloutput3.2002.9
Bug(s) fixed: 940
xml output stuff: tagging up of the whole job. There's some more to do
on geometry optimizations (containers round each geometry) and output of
results.

2005-09-02 resultmore.2002.9
More tidying on result/xml stuff

2005-09-02 xmloutput_format.2002.9
Fix typo in xmlNodeEnd

2005-09-02 xml_format.2002.9
Yet another typo fixed.

2005-09-02 lhf3.2002.9
Makes a more sensible name for the factorial function to avoid clash with
angkraft.

2005-09-02 global_modules3.2002.9
Change src/GNUmakefile to compile src/global before src/molpro.o.

2005-09-02 orbdom_format.2002.9
Get rid of some more -- from output

2005-09-02 xml_mpp.2002.9
Missing xml module causing unresolved symbol

2005-09-02 hir_nak2.2002.9
correct some minor bugs in hirnak template

2005-09-02 maxval_format.2002.9
Change format of maxval back to fortran77 to stop configure corrupting file

2005-09-02 quick_revert.2002.9
Speed up reversion of patches

2005-09-02 result4.2002.9
Consolidate printing/punching of all matrix elements and energies into
output_result

2005-09-07 lcasetitle.2002.9
Don't uppercase job title any more.

2005-09-07 pgf_mod_lhf.2002.9
Compiler bug in a particular installation of pgf 5.2-4 on opteron caused compilation to fail unless blank line removed

2005-09-07 ex3_jk2.2002.9
Extend cc3ext_jk, add 2 new subroutines to util_auto,
add a new option in eom.registry: all in preparation
for a new XCCSD-type 1st order density matrix.

2005-09-08 syscon_cpuinfo2.2002.9
Fix syscon.f cpuinfo stuff: (a) ensure that an unopened fortran stream is
used; (b) get rid of the 'cpuinfo' file in the local directory - it is totally
unreasonable to use that as a cache of /proc/cpuinfo in an NFS environment

2005-09-08 xmltable9.2002.9
Enhancements to table output for xml dump and proper headers

2005-09-08 doc_pdf.2002.9
New versions of graphs for pdf document