Releases: libefp2/libefp
Restructured and synchronized with Q-Chem efpman2
Significant restructuring of library: induced electric fields are stored inside pol_point structure, electrostatic screenings are stored inside mult_point structures, etc.
Global arrays with field and screening data are removed.
Debug printing and input error tracking are added.
.efp parameters are allowed to miss any parts (e.g., not all multipole points for higher multipoles or screenings, some parameter files missing sections - not all fragments containing polarizabilities etc.)
Full molecular coordinates (not just first three points) can be inputted.
This version is synchronized with libefp in Q-Chem 6.1.
What's Changed
- Printout by @slipchenko in #10
- changes from qchem devel incorporated by @slipchenko in #11
- Full coord by @slipchenko in #12
- Pol clean by @slipchenko in #13
- synchronized with libefp in Q-Chem 6.1 by @slipchenko in #14
Full Changelog: 1.7.3...1.8.0
Contributors
Assets 2
Electrostatic potential
Elec potential implemented.
Default of "coord" keyword changed to "points"!
Flexible EFP scripts and parameter database
Merge pull request #8 from libefp2/flex Flex
Crystal symmetry with fixed bugs
Fixed bug for pairwise analysis in crystal symmetry calculations.
Crystal symmetry
New functionality:
- implementation of fast (energy) calculations of symmetric molecular crystals (LVS).
Pairwise energy analysis & non-orthogonal PBC
New functionality:
- multi-step MD (Carlos Borca)
- pairwise energy analysis (Terri Bui and LVS)
- non-orthogonal PBC (LVS)
- separate long-range cut-off for exchange-repulsion (LVS)