Updates since psi-3.2.0

4/23/04: Update the scf-optn test cases to use tight convergence criteria.
This makes comparisons between architectures easier.  Also added configure
checks for isinf() and finite() functions, which are needed by
src/bin/cints/Tools/molecule.c. -TDC

4/10/04: Fixed the DIIS code for UHF cases.  The new version uses the Pulay
scheme of building the error vector in the AO basis as FDS-SDF, followed by
xformation into the orthogonal AO basis.   This code converges faster for 
test cases like cc8.  -TDC

4/8/04: Fixed a bunch of bugs in UHF part of cscf that occur when the basis set
is nearly linearly dependent.  -EFV

4/6/04: Corrections to the RHF/ROHF DIIS algorithm, which was simply incorrect.
The backtransformation of the DIIS error vectors to the AO basis was not
mathematically right.  -TDC and EFV

4/1/04: Fixed a bug src/bin/cscf/cleanup.c which caused incorrect lagrangian
written to chkpt file. ROHF SCF gradients now should be correct even when
symmetry group is not C1.  -EFV

3/24/04: Fixed a bug in cints associated with the shell quartet index
being greater than the range of a long int can allow in 32-bit environments.
include/psitypes.h has several new types defined that have specified
precision.  -EFV

1/26/04: Fixed a bug in src/lib/libdpd/contract444.c for out-of-core cases.
I was not including the size of a single file4 row on the X component of
the X*Y-->Z contraction, which is necessary for some <ab|cd> cases in
cclambda.  -TDC

1/19/04: Fixed a typo in src/lib/Makefile.in concerning the Makefile remake
rule.  -EFV

1/7/04: Modified detci so that when fci = true the ex_lvl is set 
correctly. -JMT

1/2/04: Modified the lapack checks in configure.in to look for DGEEV rather 
than DGESV.  Some optimized BLAS libs (e.g. the one from Katzushige Goto for 
Alpha) include limited LAPACK support, including DGESV, in which case the 
configure script thinks it doesn't need to link -llapack on top of -lblas.  
DGEEV doesn't appear to be included in either ATLAS of Goto's libs. -TDC

Updates between psi-3.2-rc2 and psi-3.2.0

12/30/03: Removed use_iwl option from cscf, since the old style I/O is no
longer used.  cscf now relies only on libpsio. -TDC

12/29/03: Insert info about Psi version into documentation. Fix scf-opt10
test case to use delocalized coordinates and thus avoid symmetry violation
problems due to numerical noise. Minor fixes here and there.  -EFV

12/28/03: Fixed a severe bug in input (some variables in z_geom were not
explicitly set to 0). That caused extrema-zmat to fail on PPC.  -EFV

12/22/03: Made configure check whether BLAS library also contain LAPACK.
On IRIX try to use SCSL for BLAS and LAPACK. Now only assume reentrant
versions of IBM compilers in configure.in. INSTALL and installation manual
updates.  -EFV

12/17/03: Fixed some malloc problems in libint and libr12 generators
(malloc'ed arrays too short) which fixed IRIX compilation problems. Also,
needed to remove XOPEN defines on IRIX.  -EFV

12/10/03: Modified psi3 and input to take user-defined location for
psi.dat and pbasis.dat, respectively, from the environment variable
PSIDATADIR. If the variable not set, psi3 and input will look in
$(prefix)/share. Changed 'default' and 'all' rules in lib/Makefile.in
to NOT install psi.dat and pbasis.dat by default. Modified
tests/MakeVars.in and tests/MakeRules.in to look for psi.dat and
pbasis.dat in source directory while testing. Updated documentation
accordingly. Updated the list of supported platforms.  -EFV

12/10/03: Added a section to the programmer's manual about adding 
new test cases. -MLA

12/07/03: Fixed bug in psi3 driver: src/bin/psi3/psi3.c.  jobtype was
free()'d even when it wasn't allocated. -TDC

12/04/03: Fixed bug in cceom code for computing the total excited state
energies.  This required changes to src/bin/cceom/get_moinfo.c and to the
tests/cc12/output.ref and tests/cc17/output.ref. -TDC

12/03/03: Write total energy to the checkpoint file after direct MP2 and
MP2-R12 energy computations so that automated optimization by energies is
possible. -EFV

12/03/03: Major overhaul of the testing suite + associated changes:
1. A near-universal automated tester is developed which should work for
95+% of test cases. Calculation type reported by the driver determines
for which quantities to tests. Addition of new tests becomes much simpler
-- one only needs to add (default) Makefile.in, input.dat, and reference
outputs and modify configure.in to process Makefile.in. Administration of
the testing suite will become dramatically easier.
2. Strongly preferred location for running tests is now the object
directory. Such behavior improves portability and is in line with other
aspects of Psi3 installation.  Testing in source directory is still possible
assuming the object tree still exists, although no binaries in the object
tree are necessary. This may still be useful for testing installed binaries,
although not recommended.
3. Some cleanup of psi3 and optking to improve consistency.
4. Added '--with-perl' option to configure.
5. Updated documentation for configure options and testing procedure in
INSTALL and Installation Manual. -EFV

11/25/03: Upgrade to oeprop allows it to handle UHF-based correlated
wavefunctions. -MLA,BT,CDS

11/24/03: Made the following changes:
1. Write the total mp2 energy to the checkpoint file for geometry optimizations
   by finite displacements.
2. Added mp2 geometry optimizations by finite displacements macros to psi.dat.
3. Added mp2-opt-numer test case.
4. Added the calculation of and printing of bond angles, out-of-plane angles,
   and torsion angles to the input module.
5. Changed iostream.h to iostream in the detci and detcas modules.
6. Added psi-start test case for testing command-line options for the psi3
   driver.
7. Added documentation to the user's manual on the psi driver, wave function
   types, and cotton ordering of irreps.  -MLA

11/23/03: More clean-up of configure.in: cpu, compiler, and OS specific tests.
Updated INSTALL. Need to define _XOPEN_SOURCE on Linux (and probably other
systems).  Fixed an obsolete macro in libqt/timer.c. psi_start now sets
environment properly so that other Psi modules called via system() will pick
up correct input, output and prefix names. -EFV

11/22/03: Clean-up of configure.in: gettin rid of obsolete macros,
unnecessary checks, updated config.sub, improved checks for Fortran-specific
features.  -EFV

11/21/03: "Minimal reorientation" algorithm in input changed since sometimes
for symmetric tops the principal axis need to be rotated back by 180 degrees
to keep the canonical frame as close to the reference frame as possible.
Because of that had to change reference outputs in scf-opt2 and scf-opt3
test cases.  -EFV

Updates between psi-3.2-rc1 and psi-3.2-rc2

11/19/03: src/bin/optking: Corrected errors in args to internals::compute
and internals:compute_s.  -TDC

11/19/03: src/bin/input: Corrected error in args to printf in 
print_full_geometry.   -TDC

11/17-18/03: More changes in configure.in: check not only for setenv but also 
for its declaration. Also check for putenv. Driver modules psi3 and dboc 
now use new HAVE_DECL_SETENV, HAVE_DECL_PUTENV, and HAVE_PUTENV macros. New 
checks in configure.in are supported by autoconf 2.52 only -- the autoconf 
version check was put in.  -EFV

11/17/03: src/bin/response: Corrected floating exception in computation of
wavelength for zero-frequency (static) fields.   -TDC

11/13/03: Numerous changes to configure.in: added --with-libs, --with-libdirs,
and --with-incdirs command-line options + updated documentation; removed many 
checks for features of Fortran compiler; added checks for some standard C++ 
headers not supported by some compilers (cmath, etc.) and modified relevant 
code to use such headers conditionally; rewrote the check of Fortran linking 
convention to remove its dependence on 'nm'. tocprint's Makefile.in is 
completely rewritten.  Minor cleanup of MakeVars.in in lib, bin, and util 
directories. Fixed typo in libqt/lapack_intfc.c regarding DSYEV. Added 
support for platforms where Fortran symbols are uppercase with underscore. 
Remove definition of _R in physconst.h, it conflicts with a definition in 
C++ header <ctype> on OS X 10.2.8.  -EFV

11/12/03: Corrected initialization of perturbed wave functions in local
calculations in src/bin/ccresponse/init_X.c.   -TDC

11/12/03: Documentation update in src/lib/libiwl/buf_init.c.  Corrected
install rule for tmpl.h in src/lib/libipv1.  Corrected default file prefix
values in src/lib/libciomr/psi_start.c.   -EFV

11/07/03: Modified programmer's manual to include explanation of the CVS
branch policy and examples of cvs commands for accessing different branches.
Corrected libr12 compiler link ordering to place all object codes before
libraries to resolve symbols on IRIX systems.   -TDC

10/29/03: Fixed cclambda to work with excited states by: (1) adding 
eom_energy * lambda to RHS of lambda equations; (2) deleting intermediates 
between irreps (cclambda.c); (3) changed reading of data from cceom to 
accomodate new format like "RIJAB 0 0" and "EOM CCSD R0 0 0".   -RAK

10/27/03: Made sure that all temporary files are deleted between irreps
to avoid psio_errors (this includes all files generated by cceom except
RAMPS where the final R vectors are stored).  Also changed the format of
the R vectors printed to RAMPS, they are now labelled by irrep and number
of root within the irrep, e.g. "RIJAB 0 0".    -RAK

10/13/03: Modified cints/OEProp_Ints/moment_ints.c to accept a user-defined
origin.  Also corrected a bug in cints/parsing.c: I was using ip_int_array() 
rather than ip_double_array() to read the origin coords.    -TDC

10/09/03: Corrected a number of (long int) problems in ccsort.  Added
array/matrix initialization and free routines for (long int).   -TDC

09/28/03: Modified installation instructions to clarify setting of maximum
angular momentum levels in libint, libderiv, etc.   -TDC

09/26/03: Added <stdlib.h> includes to a number of functions in the
libraries and corrected various warnings unearthed by "gcc -Wall".   -TDC

09/16/03: Switched to malloc/free in src/bin/dboc/linalg.cc. For some reason,
IBM VisualAge C++ 5.0.2.0 doesn't release memory properly and in large CI DBOC
computations fatal memory leaks result.   -EFV

09/14/03: Modified libpsio ULI macro to "unsigned long int" from "unsigned
int".   -TDC

09/09/03: Added functions to libciomr to return input and output file names
and file prefix. DBOC uses these to set the environment for the modules
it calls using system(). cscf and other modules calling other modules need
to set the environment too! (needs to be fixed).   -EFV

09/05/03: Fixed a bug in dboc related to a possible reordering of shells in
basis set upon a displacement, added a few print statements, and replaced
nonstandard <iostream.h> with <iostream>.   -EFV

09/04/03: Modified test-case MakeRules to dump its output to a top-level 
test-case-results file.   -TDC
>>>>>>> 1.2.2.13
