Molecules in high pressure environments #467
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hugoastrom
commented
Oct 11, 2023
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hugoastrom
commented
- Confinement potential class
- Incorporate cavity function
- Test for atoms
- there seems to be problems with convergence
ilfreddy
reviewed
Oct 19, 2023
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| double ConfinementFunction::evalf(const mrcpp::Coord<3> &r) const { | ||
| double f = 0.0; | ||
| const mrcpp::Coord<3> center = {0.0, 0.0, 0.0}; |
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Is the center hard-wired to the origin? Maybe it would be wise to be able to pass this from input.
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The plan is to obtain the centers as it is implemented in the Cavity function but it is under construction
ilfreddy
reviewed
Oct 19, 2023
| @@ -268,6 +269,7 @@ json driver::scf::run(const json &json_scf, Molecule &mol) { | |||
| auto relativity = json_scf["scf_solver"]["relativity"]; | |||
| auto environment = json_scf["scf_solver"]["environment"]; | |||
| auto external_field = json_scf["scf_solver"]["external_field"]; | |||
| auto confinement_potential = json_scf["scf_solver"]["confinement_potential"]; | |||
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Seems you have some indentation issues which should be fixed
src/driver.cpp
Outdated
| /////////////// Confinement Potential ///////////////// | ||
| /////////////////////////////////////////////////////////// | ||
| if (json_fock.contains("confinement_operator")) { | ||
| auto r_0 = json_fock["confinement_operator"]["r_0"]; |
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indentation should be 4 spaces :-)
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About the indentation, I think you can set git so that it can automatically format your files before committing changes |
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