Pseudopotentials and numeric orbitals for initial guess#502

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moritzgubler wants to merge 132 commits intoMRChemSoft:masterfrom moritzgubler:pseudopotential_rebase

+237,305-29

Commits on Feb 21, 2025

quick and dirty
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improve code
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(un)safe changes
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add doc
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fix bug reading c
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start on good pp
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improve pp
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add one to lmax
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remove old implementation of data type
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clean up code
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rename stuff
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move files
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add multi elements
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add first draft of projector
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add exponential factor
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improvements
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add sketch of projectoroperator
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add some docs
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more docs
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introduce shift
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change types
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add constructor
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doc
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fix silly errors
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reintroduce old stuff
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minor fix in file format
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fix qmfunctionvector naming
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improve constructor
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make parent class public
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start dotting
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apply compiles
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make it segfault
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add prints
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add more prints
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more prints
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more prints and fix bugs
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single s projector working
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printprintprint
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fix bug
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p orbitals working
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add pp section
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start python stuff
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update params
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first logic done, todo parse psppar
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add parsing of psppar files
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json mess
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small change
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use different format
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example in driver working
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add getters
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integrate pp-data
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add new constructor to nuclei and add function that checks if a pp exists
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put pp into molecult
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add other constructor to get rid of final occurence of set_charge
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update mechanism from pp nucleus
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mixed sims working
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update parser
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input logic working
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compute molecular charge differently
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fix bug
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comment a lot of print
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make core initial guess work for pps
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add has pp function to molecule
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force core initial guess if pps are used
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remove r^-l factor for numerical stability
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remove a lot of prints
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parse nlcc terms
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implement nlcc pps
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get rid of numpy dependency
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print nlcc data
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implement f projectors untested
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remove print
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add getatomic number function
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make sad work for pp
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new way to project rho
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clean things up
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remove more prints
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speed things up
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add basis for all elements
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test spherical harmonics
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make test work or other alphas
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remove writing of user dict for debug purposes
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add a couple of virtual orbitals
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renove virt. orbs
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improve test
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make projector not function
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deepcopy to be safe
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debug print
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lots of debyug
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make sure projector is projected
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remove some copies
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make sure nlcc rho gets projected
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mix it a bit
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move mixing calculation to sad initial guess
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new parameters
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calcuclate mixing energies
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go to pbe
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adnjust test
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for marco
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add orbitals
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read file
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make it run again
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add getter
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improve switch_sperics
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this does nearly work
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fix bug
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sp[in changes
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maybe
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rescale intitial charge
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more orbitalsfor gold
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precompute kin and nuc mat
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remove print
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start migrating stuff
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restore sad initial guess
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add new initial guess type
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parse new mixing parameters
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implement nao intial guess in driver
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fix bug
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add timer
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revert gsf
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revert core
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fix projection
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better prints
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gold has even f orbital
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update template and helper
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update parser
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fix typo
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change yet another thing
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add nao directory logic to mrchem
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include unoccupied orbitals in nao basis.
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add na pseudopotential test
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better tolerances
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