Save or read orbitals in text format, portable and readable by MADNESS group #498
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Close MRChemSoft#419 We now use qcelemental to fetch Bondi radii, and use alpha=1.2 for hydrogen --------- Co-authored-by: Roberto Di Remigio Eikås <[email protected]>
) * cavity function used directly instead of projected first * clear d_V * Update SCRF.cpp define ranks in accelerator, so that all mpi ranks use kain * cavity function used directly instead of projected first * clear d_V * Update SCRF.cpp define ranks in accelerator, so that all mpi ranks use kain * manage to pull down to 12.2 and 30.0 gb * reduced memory usage to ca. 3 gb from 8 gb * Remove print statement for memory * Small changes to desctructor and clear * Use latest MRCPP * Use default initialization in header file * Do some cleaning after feedback * Remove ´optimizer´ option from inputs * Fix tests --------- Co-authored-by: Roberto Di Remigio Eikås <[email protected]> Co-authored-by: Gabrielgerez <[email protected]>
…emSoft#473) * Convert default radii to bohr when input units are not angstrom * Update template.yml (formatting and documentation) * Refine fix for unit conversion of cavity params, add tests
* Refactor the Permittivity function for ease of future implementation work. * Add ShiftFunction to CMakeLists * Add virtual and override where necessary * Remove evalf definition from shiftFunction * Rename ShiftFunction to StepFunction * Update src/environment/Permittivity.cpp Co-authored-by: Roberto Di Remigio Eikås <[email protected]> * Update src/environment/StepFunction.cpp Co-authored-by: Roberto Di Remigio Eikås <[email protected]> * Update src/environment/StepFunction.cpp Co-authored-by: Roberto Di Remigio Eikås <[email protected]> * Update src/environment/StepFunction.cpp Co-authored-by: Roberto Di Remigio Eikås <[email protected]> * Update src/environment/StepFunction.h Co-authored-by: Roberto Di Remigio Eikås <[email protected]> * Update src/environment/StepFunction.h Co-authored-by: Roberto Di Remigio Eikås <[email protected]> * Pass cavity as a shared_ptr to save memory. * Fix rebase error * Remove use for `flipFunction` in Permittivity * Update src/environment/Permittivity.h Co-authored-by: Roberto Di Remigio Eikås <[email protected]> * Update src/environment/StepFunction.cpp Co-authored-by: Roberto Di Remigio Eikås <[email protected]> * Add print_header to detail namespace * Update src/environment/StepFunction.h Co-authored-by: Roberto Di Remigio Eikås <[email protected]> --------- Co-authored-by: Roberto Di Remigio Eikås <[email protected]>
* Use C++17
* Use std::tie to unpack tuple return value
* Remove some cruft from Cavity and Permittivity
* SCRF deals in densities only, not orbitals
* Refactor Reaction{Potential,Operator} following Coulomb example
In preparation for the computation of the response terms, we make ReactionPotential abstract and add
subclass ReactionPotentialD1 to deal with one single set of orbitals.
* Modify input to accept static and dynamic permittivities
* Handle nonequilibrium solvation more gracefully
* Sign change was necessary
* Update input parser
* Small fixes to include order
* Rename section for permittivity outside
* Add tests
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Orbitals can be saved and read in text format (ascii) files. Each end node is saved with info about depth and translation.
Use keyword write_orbitals_txt = T to save in this format.
Also introduced keywords bank_per_node and use_omp_num_threads after feedback from Moritz and Roberto. (see documentation)
NB: this PR builds on top of the Four Components PR and is to be used with the corresponding MRCPP PR. It is merged with the latest master branch.