OpenCAP 1.2.6

Minor update.

Changelog:

• Updated default radial precision 14-->16

OpenCAP 1.2.5

Minor release.

Bug fixes:

• Fixed bug with Columbus parser when the first matrix element is 0.

New features:

• Introduced thresh keyword, which is aimed at alleviating the failure to allocate the grid when there are extremely diffuse functions in the basis set (e.g. fake IP orbitals). These orbitals also caused issues with analytical integration of box CAPs. GTOs with exponents smaller than 1E-{thresh} will be discarded for numerical/analytical integration.
• get_density function of the CAP class returns the desired TDM in Molden ordering

OpenCAP 1.2.4

Bug fixes:

• Fixed bug in molcas parser where second order effective Hamiltonian was not parsed correctly when there was no diagonal shift

OpenCAP 1.2.3

Changes:

• Switched default correction to derivative
• Only do biorthogonalization of left and right eigenvectors when requested

OpenCAP 1.2.2

New features:

• Columbus interface and examples

Fixes:

• Wheels are now built on HDF5 1.12.1, and are pinned to a newer version of H5PP

OpenCAP 1.2.1

Bug fixes:

• Can now parse molden files which were printed with Fortran-style D floats
• Updated biorthogonalization procedure for CAP trajectories

New features:

• get_ao_cap and get_overlap_mat functions now accept ordering argument to return matrix in a particular GTO ordering
• add_tdm(s) and check_overlap_mat functions now accept "molden" ordering

General comments:

• New example for CAP-EOM-EA-CCSD with PySCF has been added to the repository.

v1.2.0

New features:

• Custom CAP functions
• Analytical integrals for Box CAP
• Custom grids

Improvements:

• Proper bi-orthogonalization of left/right eigenvectors
• Density matrix based correction scheme

OpenCAP 1.1.1

Bug fixes and improvements

Bug fixes

• PyOpenCAP exits instead of hangs when grid can't be allocated
• Parse OpenMolcas effective Hamiltonian with no energy shift

Improvements

• CAP is no longer assumed to be symmetric when densities aren't available, instead the conjugate transpose is used.
• Rotation matrix is parsed from OpenMolcas output files, and used to rotate the effective Hamiltonian into the rotated basis
• Increased compatibility with Q-Chem outputs for analysis module
• Can compute multiple CAPs with one CAP object in PyOpenCAP after densities are stored

OpenCAP 1.1

New features

• pyopencap.analysis trajectory analysis tools
• Official Q-Chem support
• PSI4 support

New methods

• TDDFT
• ADC

opencap-1.0.3

New features:

• print outs of number of numerical integration points
• improved time and date
• improved parallelization