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
slipchenko