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high-level routines for SOC; bandstructure, PDOS, local bandgap for G0W0/SOC #2994

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oschuett merged 8 commits into from
Sep 20, 2023
Merged

high-level routines for SOC; bandstructure, PDOS, local bandgap for G0W0/SOC #2994

oschuett merged 8 commits into from
Sep 20, 2023

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@JWilhelm JWilhelm commented Sep 17, 2023

  • SOC routines from Hartwigsen pseudopotentials in

soc_pseudopotential_methods.F
soc_pseudopotential_utils.F

(for building SOC potential matrix in spinor format)

  • post-SCF bandstructure code: bandstructure, DOS, PDOS, local bandgap, local valence band maximum, local conduction band minimum for DFT, DFT+SOC, G0W0, G0W0+SOC

@JWilhelm JWilhelm changed the title general-purpose routines for SOC; DFT+SOC, G0W0, G0W0+SOC: bandstructure, DOS, PDOS, local bandgap & VBM & CBM general-purpose routines for SOC; bandstructure, DOS, PDOS, local bandgap for G0W0/SOC Sep 17, 2023
@JWilhelm JWilhelm changed the title general-purpose routines for SOC; bandstructure, DOS, PDOS, local bandgap for G0W0/SOC high-level routines for SOC; bandstructure, DOS, PDOS, local bandgap for G0W0/SOC Sep 17, 2023
@JWilhelm JWilhelm changed the title high-level routines for SOC; bandstructure, DOS, PDOS, local bandgap for G0W0/SOC high-level routines for SOC; bandstructure, PDOS, local bandgap for G0W0/SOC Sep 17, 2023
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JWilhelm commented Sep 19, 2023

Thanks for triggering the psmp regtest, Ole!

@oschuett oschuett merged commit 6a2264c into cp2k:master Sep 20, 2023
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@JWilhelm @oschuett