From 4774ab082a1296fe0864ce3a14358692fdcbc8a4 Mon Sep 17 00:00:00 2001 From: Antoine MARIE Date: Mon, 17 Mar 2025 15:20:21 +0100 Subject: [PATCH] documentation --- src/Parquet/README.md | 30 +++++++++++++++++++++++++----- 1 file changed, 25 insertions(+), 5 deletions(-) diff --git a/src/Parquet/README.md b/src/Parquet/README.md index bec4abd..6a0fe5f 100644 --- a/src/Parquet/README.md +++ b/src/Parquet/README.md @@ -5,18 +5,38 @@ The parameters provided by the user are: - `max_it_macro` and `max_it_micro` which set the maximum number of iterations of the macro (one-body) and micro (two-body) self-consistent cycles. - `conv_one_body` and `conv_two_body` which set the convergence threshold of the macro (one-body) and micro (two-body) self-consistent cycles. -- -- The hard-coded parameters are: - `linearize` which control whether the quasiparticle equation will be linearized or not. Note that the Newton-Raphson has not been implemented yet. - `TDA` which control whether the Tamm-Dancoff approximation is enforced for the BSE problems or not. -- +- `print_phLR` and `print_ppLR` control the print of eigenvalues at each diagonalization. - ## Files and their routines -`RParquet.f90` is the main file for the restricted Parquet calculation, it is called by `RQuack.f90`. The main task of this file is to control the self-consistent cycles. + +- `RParquet.f90` is the main file for the restricted Parquet calculation, it is called by `RQuack.f90`. The main task of this file is to control the self-consistent cycles. +- `R_screened_integrals.f90` gathers four subroutines, each one dedicated to the computation of screened integrals in a given channel. +- There are four files dedicated to computed effective interactions in a each channel. For example, `R_eh_singlet_Gam.f90` contains three subroutines: one for the OVOV block, one for the VOVO block and one for the full $N^4$ tensor. ## TODO list -- [ ] Write the TODO list +### Check +- [ ] Comment m,s,t channels and perform ehBSE@$GW$ and ppBSE@$GW$ +- [ ] Comment d,m channels and perform ehBSE@$GT$ and ppBSE@$GT$ + +### Required + +- [ ] Implement diagonal self-energy +- [ ] Implement screened integrals in every channels + +### Improvement + +- [ ] OpenMP pp Gamma +- [ ] OpenMP eh Gamma +- [ ] DGEMM pp Gamma +- [ ] DGEMM eh Gamma + +### Long-term + +- [ ] Implement Newton-Raphson solution of the quasiparticle equation +- [ ] Implement Galitskii-Migdal self-energy