GitLab

Updated Westpp. Eliminated import of classes where not needed. K and Q now printed with 5 digits in stdout and json output files in all code.

Fixed timing "chidiago" in davidson_diago. Removed comments. Restart in Wfreq working at all points.

Revert "Implemented divergence calculation for orthorhombic cells (a/=b/=c) with analytical integral over ellipsoid. To be tested."

This reverts commit 510877ef.

This reverts commit 0668ebde.

Implemented divergence calculation for orthorhombic cells (a/=b/=c) with analytical integral over ellipsoid. To be tested.

In calc_corr, replaced loop over q with loop over k' (consistent with solve_freq). Removed unused variables in calc_exx2.

Fixed setup of k_grid in the gamma_only case. Subroutines chi_invert_real and chi_invert_complex placed in a module, to make use of optional arguments.

Upgraded Coulomb kernel. store_sqvc.f90 is now named coulomb.f90; it defines a new module coulomb, containing subroutines to compute coulomb kernel and divergence term. Propagated changes to all code, including Westpp.

Revised implementation of the findp method in class bz_grid. Search of G0 is now parallel. Propagated changes to all code.