Refactor to efficient wing calculations and fix bugs#2
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Note the slightly breaking degenerate energy level comes from (body_inv*wing)_i
Fisherd99
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Jun 4, 2025
fix: multi-mpi soc
Note the largest time consumption locates in the comm_map2_first in the fourier transformation of triple coefficients
* epsilon.cpp fix a bug for rpa calculation when open 4 mpi * Add files via upload fix a bug which open 4 mpi will contribute error for rap calculation with scalapack and without scalapack * Delete epsilon.cpp * Delete specific file * Delete epsilon.cpp
AroundPeking
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* epsilon.cpp fix a bug for rpa calculation when open 4 mpi * Add files via upload fix a bug which open 4 mpi will contribute error for rap calculation with scalapack and without scalapack * Delete epsilon.cpp * Delete specific file * Delete epsilon.cpp * change pgemm by pgeadd in cal_eps replace commented-out identity matrix initialization and matrix multiplication code by plead
output exx gap
…0/g0w0_gand (#5) * 1. enable output_energy_qp and out Wc when task=g0w0 2. out R coordinates in Wc.mtx 3. modify read_velocity * feat: support output_energy_qp and output_Wc_Rf_mat(unshrinked) in task=g0w0_band * add `band_continue` for task=g0w0_band. This continue function depends on `output_gw_sigc_mat_rf` in previous job * Hermitize the diagonal blocks of W(q, iw) then output W(R, iw)
Add use_pyatb parameter to support PyATB interface for ABACUS integration.
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