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environ-developers / Environ

A fortran package and library for continuum embedding calculations in materials and molecules
http://www.quantum-environ.org
GNU General Public License v2.0
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add potential shift in dvtot, preparing for fix potential (lgcscf) calculations #6

Closed wengmouyi closed 8 months ago

wengmouyi commented 1 year ago

Add potential shift in dvtot to make the electro-static potential in vacuum(solvent) is zero.

Add a logic test to make sure that people have env_electrolyte_ntyp>=2 when have lgcscf == .true.. This should run with a new Quantum ESPRESSO which allows lgcscf with Quantum ENVIRON later.