Add Hartree-Fock solver support - Githubissues

TRIQS / solid_dmft

solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.

https://triqs.github.io/solid_dmft/

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Add Hartree-Fock solver support #37

Closed the-hampel closed 1 year ago

the-hampel commented 1 year ago

DC and Hartree solver

Hartree solver now available to solve the impurity problem
add hartree solver to CI Dockerfile
add test for hartree solver
Added a few checks within the code that zero out the DC in the case of the Hartree solver and allow for the DC to be computed at the solver level
Added way to feed the sigma saved in sumk to the hartree solver to avoid initialization to zero sigma during a restart or csc

Magnetic calculations

Removed magnetic check if one is performing CSC
Changed way magmom is handled, now it is directly added as an shift measured in eV to the Sigma. Maybe the flag needs renaming to something like "mag_bias"
Removed checks for csc in magnetic input tags

Determining Mu

Added new flag calc_mu_method to interface with new mu calculation in dft tools. Possible entries: 'dichotomy' (default), 'newton', brent