Enable spin orbit calculation #35
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jiang-yuha0
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December 13, 2023 15:21
Main changes include: * Adjust the selection of bands and semicores in `get_wannier_number_of_bands` and `get_semicore_list` respectively, when `spin_type` is set to `SpinType.SPIN_ORBIT`. * Add support for `PseudoDojo/0.4/PBE/FR/standard/upf`, and `PSlibrary` (should be installed by user).
2. minor fix in `Wannier90WorkChain` and `Wannier90BandsWorkChain`.
qiaojunfeng
reviewed
Dec 14, 2023
| @@ -132,7 +140,8 @@ def get_semicore_list(structure: orm.StructureData, pseudo_orbitals: dict) -> li | |||
| site_semicores = deepcopy(pseudo_orbitals[site.kind_name]["semicores"]) | |||
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| for orb in site_pswfcs: | |||
| num_orbs = label2num[orb[-1]] | |||
| nspin = 2 if spin_orbit_coupling else 1 | |||
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you can move this line outside of the for loop, after the comment line at 132, to avoid repeated assignments
| @@ -0,0 +1,1456 @@ | |||
| { | |||
| "H": { | |||
| "filename": "pseudo_install/H.rel-pbe-kjpaw_psl.1.0.0.UPF", | |||
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is the path pseudo_install/ really needed? If not, should be removed
qiaojunfeng
requested changes
Dec 14, 2023
1. Update the pslibrary installation script and the pslibrary semicore file. Now the 'filename' in the semicore file is pure filename without path information. 2. Change the location where values are assigned to nspin to avoid repeat assignments.
Update for reviewer's comment
qiaojunfeng
approved these changes
Dec 15, 2023
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We made the following changes to enable spin-orbit coupling in the workflows
get_wannier_number_of_bandsandget_semicore_listrespectively, whenspin_typeis set toSpinType.SPIN_ORBIT.PseudoDojo/0.4/PBE/FR/standard/upf, andPSlibrary(should be installed by user).spin_type=SpinType.SPIN_ORBIT.a. In
Wannier90WorkChain: SetoverridesfromNoneto an empty dict{}to avoid errors inrecursive_merge.b. In
Wannier90BandsWorkChain: Fix mismatch between type and value.