updates-3.4

Updates which went into the 3.4 release (16 February 2009)

01/23/09 IF FREEZE_CORE is set, freeze 1s orbitals in Li and Be.  -EFV

11/30/08 Updated programmer's manual in preparation for 3.4 release. -TDC

11/24/08 Wrote print_mos_aobasis in detcasman.cc to print CASSCF orbitals.
-MT

11/21/08 Added libmints which includes matrix classes, one- and two-electron
(overlap, kinetic, potential, dipole, eri) integrals and their derivatives 
(no symmetry) for all types, also includes a molecule class used by mints.
Integral codes inspired by MPQC. Also includes a reference counting class that
is used throughout mints. Added a src/samples directory which includes an 
example of using mints. Mints depends on libderiv and libint. -JMT

11/19/08 Replacing deprecated bzero() calls with memset(). -CDS

11/19/08 Adding -D second derivatives and test case -CDS

11/13/08 Now CSCF can reorder orbital before and after the calculation. -EFV

8/28/08 Adding code to do SCS-MP2-CCSD.  I also modified MCSCF to work with
large basis sets (>700 basis functions). -FAE 

6/20/08 Finally merged UHF-CCSD(T) gradients and a test case (cc13a) into
the trunk. -TDC

6/20/08 Added new Hessian update schemes and changed input options 
accordingly. Default BFGS update has not changed.  Allowed keywords
are now "H_update = [(BFGS), MS, POWELL, BOFILL, NONE]" and keyword which
specifies number of old geometries to use in update is now
"H_update_use_last = [(6) integer]". -RAK

5/3/08 Added a C++ version of libiwl which depends on C++ libpsio. Many 
routines had their names expanded (for instance, iwl_rd_one is now read_one). 
The C version was not changed to use a C++ backend. -JMT

4/29/08 Fixed a bug that affected ROCI DBOC calculations with frozen-core
orbitals in irreps 2 and higher.  -EFV

4/25/08 Checkin of threaded version of (T) energies.  -RAK

4/17/08 Added a preliminary version of MCSCF and libraries for MCSCF/PSIMRCC.
Wait for test cases to appear before using it. -FAE

3/20/08 Checkin of HF+D capabilities

3/18/08 Added chkpt_exist_add_prefix() function to look for 
existence of chkpt entries.  -CDS

3/3/08  Completed masses.h using online isotope data.
(see misc/PsiIsotopeData.nb).  -MT

3/2/08  Doxygen documentation is built as a part of the normal doc
build.  -EFV

2/22/08 Switched the integrals standard to CCA by default.  -EFV

2/22/08 Replaced legacy headers (math.h, etc.) with their C++
equivalents.  -EFV

2/13/08 Completed/updated doxygen documentation for libciomr.  -CDS

2/12/08 Corrected all \file and \ingroup directives for doxygen 
doxumentation.  -CDS

2/8/08 Added PSIMRCC v.0.7.1 to the repository. This is a preliminary
check in, only for psi developers. Test suite to come.
-FAE (Francesco) and ACS (Andy)

2/6/08 Filled in all \defgroup's for doxygen documentation.  -CDS

2/5/08 Documented everything in libqt and made all documentation compliant
with preferred doxygen format.  -CDS

2/1/08 Re-enabled MCSCF capability.  -CDS

1/31/08 Updated PSI Programmers' manual to reflect the fact that all
the code is now C++; updated all sample programs.  -CDS

1/24/08 Finished removing all wreadw/wwritw calls from PSI binaries.
Removed legacy libciomr calls from all binaries and removed all unused
libciomr calls (reducing library size by half).  Removed need to link
libcompat.a on Apple systems.  -TDC and CDS

1/24/08 Minor updates to oeprop to fix a seg fault when running quadrupole
analysis with correlated wavefunctions.  -EFV and CDS

1/24/08 Added capability to include electric field contribution into the 
potential energy integrals. Can specify the reference frame to allow finite 
difference calculations (e.g., DBOC) with nonzero electric field. -EFV

1/22/08 Brought CI codes fully to C++, completing stage 2 of our
C++/single-executable master plan. -CDS

1/20/08 Bumped up the default value of MAXITER in CSCF from the annoyingly
low 40 (at least for open-shell cases) to 100. -TDC

1/1/08 In CCSORT, converted UHF-based sorts of <vv|vv> integrals to
multipass algorithm for EFV's recent large calcualtions.  Tested on
aug-cc-pVQZ/CCSD(T) energy for HCO radical. -TDC

12/21/07 Fixed a significant bug in transqt2 affecting out-of-core
transformations for open-shell cases.  Also added ROHF-CCSD(T) test case
cc8a.  -TDC

11/28/07 Updated cclambda to restart from old lambda amplitudes (ONLY for a
ground-state geometry optimization).  -TDC

11/01/07 Coefficients of AOs in SOs now include the normalization factor so
that SOs composed of normalized non-overlapping AOs. This feature is used to
implement a hackish method for assigning occupations by diagonalizing H(core)
in non-orthogonal SO basis. This method is used in MPQC and seems to work
better than the standard approach. The default is to use the standard
approach, but an undocumented keyword to use the new method was introduced in
CSCF. -EFV

10/14/07 Fixed calculation of MBPT(2) energies in ccenergy code.  Old code
used initial CC amplitudes with the CCSD energy expression.  This is
incorrect if singles contribute (i.e., non-HF references) and if a wfn
restart is used.  New code has independent MP2 amplitude and energy
calculations.  Tested verified against PSI3 MP2 code and ACESII codes. All
CC test case reference outputs updated. -TDC

10/04/07 Removed all mention of global outfile, infile, and psi_file_prefix
from libciomr. All binaries can now out these in local scope.  -EFV

09/28/07 Converted all CC codes, transqt2, cis, response, stable, and
localize to C++.  -TDC

09/26/07 Converted libdpd to C++. -TDC

09/25/07 Converted libiwl and libqt to C++. -TDC

09/25/07 (1) Fixed critical bug in timer routines: the clock tick
was not determined properly. (2) Added quicktests target.  -EFV

09/24/07 Converted libipv1 and libciomr to C++.  -EFV

09/16/07 Enabled processing of dependencies. To disable this feature,
pass DODEPEND=no to make.  -EFV

09/13/07 libpsio can now be used outside of Psi3. This means that
psio_ipv1_config() must be called explicitly after psio_init().  -EFV

09/12/07 libchkpt no longer depends on libciomr.  -EFV

09/06/07 Psirb can now be used in an interactive mode. To use type
"psirb -I". -JMT

09/05/07 Psirb can now read in the z-matrix from checkpoint. This is used
in the Ruby driver for optking. When a geometry optimization completes
either successfully or runs out of cycles the new z-matrix is read in and
the Psi::zmat variable is updated with the new geometry. Also added
ability to use variables in the zmat variable, the variables are updated
as well. See the wiki for an example of this. -JMT

09/05/07 CSCF can now reset occupations during SCF if RESET_OCCUPATIONS is
is set to true.  -EFV

08/20/07 More efficient formulas are now used to compute frequencies by
finite differences of energies (both "3-point" and "5-point"), significantly
reducing the number of displacements required. -RAK

08/20/07 The capability to use special Euler angle interfragment coordinates
has been added. -RAK

08/17/07 Modified optking to print imaginary vibrational frequencies
correctly in freq_grad.cc.  -TDC

08/14/07 Psirb now handles frequency calculations via second derivatives and
finite displacements of gradients and energy points. -JMT

08/13/07 Additional functionality has been added to psirb. Includes support for
mp2, detci, and modules needed to compute gradients for both HF and CC. An 
interface to optking for geometry optimization is included. The optking interface
is able to determine if analytic gradients are available for a given level of 
theory and use them, otherwise gradients by energy points are performed. If the 
user freezes core orbitals they will need to tell the optking interface to use 
energy points. Four test cases are included, they are prefixed with rb. -JMT

08/13/07 Psi3 can be configured to follow CCA integrals standard outlined in
an upcoming paper by Kenny et al. (the ordering of spherical harmonics
is not yet determined). UPDATE (08/20/07): the native Psi3 ordering of spherical
harmonics is the same as CCA ordering. UPDATE (08/29/07): in violation of the
reasonable behavior, Psi assumed that if # of AO == # of SO, then no spherical
harmonics were used. Changed Psi to respect puream input. Whether cartesian
or spherical harmonics are used is now stored in the checkpoint file. -EFV

08/07/07 Libchkpt is now fully object-oriented. The current C-style interface is
unchanged. Only the default single instance of the library can be accessed and
configured from C programs in Psi3. Multiple instances of the library can now
be created and configured any C++ program given that you use the C++ version of
libpsio. -JMT

08/04/07 The new Psi driver is now in the repository. This version provides the
same functionality as was shown at the Psi3 workshop at UGA. It was modified to
make use of the C++ libpsio. A manual is in the works for the new driver. Until
a manual is available please refer to the wiki. -JMT

08/02/07 Libpsio is now fully object-oriented. The current C-style interface is
unchanged. Only the default single instance of the library can be accessed and
configured from C programs in Psi3. Multiple instances of the library
can now be created and configured from any C++ program without the need
to use any Psi3-specific facilities, such as libipv1, etc.  -EFV

08/02/07 Bug fixes: (1) ccenergy: corrected un-closed libchkpt in Brueckner 
code; (2) Initialized counter in ccdensity rho_params setup.  -TDC

08/01/07 Doxygen file and group stubs have been added to all source
code files in src/bin and src/lib. In addition, a generic brief
description of each file ("Enter brief description of file here") has
been added. Please change this description when you are working on a
file. misc/psi3.dox has been modified to include src/bin and .cc files
in the doxygen documentation.  -Steve Arnstein

04/12/07  Added rules to doc/MakeRules.in to generate both sectioned and
single-page HTML versions of the manuals.  -TDC