Subprogram atomic_energies::energy_of_atomic_configuration (atomic_orbitals)

Author! Please comment what is the meaning of different cases ALT 30.03.2020

Author, please comment on the meaning of variables

Subprogram atomic_energies::energy_of_atomic_term (atomic_orbitals)

This is a stub for the subroutine calculating the energy of an atomic term. That latter has to be further specified by the quantum numbers of the total spin and total angular momentum. Even this does not specify the term completely

Subprogram basis_set_creator::createbasisofatomicorbitals (system, basis, typeOfBasis, parameters)

rename H-3 to MAP throughout program

Subprogram basis_set_creator::createbasisofatomicorbitals_full (system, basis, typeOfBasis, parameters)

Rewrite in terms of tree structure with initAllAtomicOrbitals and setRadialPartsForAtomicOrbitals

ALT 11.03.2020: Author! please reply to DR remark

Subprogram basis_set_creator::createbasisofatomicorbitals_new (system, basis, typeOfBasis, parameters)

Rewrite in terms of tree structure with initValenceAtomicOrbitals and setRadialPartsForAtomicOrbitals

Subprogram basis_set_creator::getquantumnumbersofatomicorbitals (atomicNumber, sizeOfBasis, principal, angular, azimuthal)

DR 27.03.2020 On another note, the orbitals for, say Zn will not have (even empty) p-orbitals available for calcualtions of excited states. We need to make sure this is dealt with.

Subprogram basis_set_creator::getquantumnumbersofatomicvalenceorbitals (atomicNumber, sizeOfBasis, principal, angular, azimuthal)

DR So what is the final verdict on which orbitals are which?

Module basis_sets

Write everything to a file.

Calulate the rest of the coefficients.

Subprogram buildparticle::init_from_molcryst (filename, system, stat)

Needs to be expanded up to forming the particle containing the unit cell of Molecular crystal 12.09.2021 ALT

Subprogram buildparticle::init_from_old_data_noalloc (system, filename, input_format, laboratory, system_name, stat)

Add a property to rootParticle that would allow to identify it as a fragment.

Break up the cases into individual subroutines to make cleaner code

Subprogram buildparticle::init_from_scfslg_file (filename, system, stat)

Add check for correct geometry of unit cell for given space group

Properly deallocate scfslg system in case of error during init.

Module electronic

this must be used when doing configuratoins. So far only the case of spin-orbital used to construct Slater determinant type of configurations is implemented however, we know how to build Young table type of configurations from orbitals

Subprogram electronic_groups::electronic_group::totalorbitalmoment

Phase out totalSpin. when it is used nowhere, delete the totalSpin field

Subprogram electronic_groups::electronic_group::totalspin

DR 30.09.2021 In every mention of totalSpin change it to Multiplicity = totalSpin+1 and make sure they are different by 1 everywhere in the code.

Subprogram hybrids::getjacobianglesfromhybridizationmatrix (hybmat, angles)

Check for inconsistencies caused by the non-bijective nature of this transformation.

Subprogram link_mod::link::constructor (value, next, pDeallocator)

Rename constructor to linkConstructor.

Subprogram mathematicalsubroutines::lorentzian (w, w0, width)

to be replaced by LorentzIm throughout all applications

Module moessbauer

Add printing of EFG tensors from different sources.

Subprogram orbitals::rk_element_sto (arg, orbital1, orbital2)

Add matrix element for different centers.

Subprogram orbitals_base::deallocate_spinorbital (pSpinOrbital)

DR 14.10.1021 Don't know how to correctly deallocate this. Please someone check this.

Subprogram orbitals_base::makehybridatomicorbital_from_vals (id, s, px, py, pz, atom, hybridOrbital)

Finish commenting for hybrid atomic orbitals.

Module parametrization

Such things are to be done with use of generic interface

Subprogram points::add_child_point (parent_point, id, system, r, o, result_point)

Rewrite library to automatically add 'point' to ends of all point IDs

Subprogram points::get_point_node (pPoint)

Remove get_point_node and make sure every point knows its node by construction. E.g. by always using add_child_point

Subprogram points::point::id

Make ID allocatable to remove lots of trim() functions.

Subprogram points::point::spacetree

The whole spaceTree concept is very confusing. It should be elaborated on.

Subprogram polymorphic_list_mod::morevalues (this)

Rename moreValues to isEndOfList.

Module polymorphic_tree

Add more tests for tree functions

Subprogram polymorphic_tree::add_node2 (tree, parentName, newName, newValue, pDeallocator, result_node)

Remove add_node above and rename add_node2.

Subprogram polymorphic_tree::printnode (someNode)

Add functionality to print data of other types.

Subprogram rotations::sphericaltocubicmatrices

Remove mention of sphricalToCubic matrices and harmonicstransform_(spdf) matrices. There is a generic function to get the correct coefficient

Module slg_energies_derivatives

Needs deep reshuffling. ALT

Module symmetry_mod

Add point group irreps

Add space group irreps

Add automatic detection of space group from crystal data

Subprogram symmetry_mod::init_space_group_from_hall (sg, symb)

Add hm_symbols and ITFC number in init

Subprogram valence_approximation::set_dsk_rho_from_slater_condon ()

Expand this idea to all params in module?

Module x3doutput

to rearrange the procedures according to cartesius logic. See comments in the specific procedure.

Subprogram x3doutput::produceyoungmodulus (this, CMatrix, VertrexArray, ColorArray, Resulution)

Needs to be cut in a function YoungModulus as belonging to the elasticity modulus and a generic function drawing whatever function dependent on two angles

Subprogram x3doutput::writeatom (this, atom)

needs to go to ParticleOutput

Subprogram x3doutput::writeatomsx3d (this, output_file)

needs to be part of the ParticeOutput module

Subprogram x3doutput::writeyoungmodulusx3d (this, CMatrix, output_file)

Needs to be cut in a function YoungModulus as belonging to the elasticity modulus and a generic function drawhing whatever function dependent on two angles

Subprogram youngtableaux::checkgeners (G)

Add other checks, if necessary.