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merge dev GW embedding (includes other fixes as well) #78

Merged
merged 37 commits into from
May 20, 2024
Merged

merge dev GW embedding (includes other fixes as well) #78

merged 37 commits into from
May 20, 2024

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the-hampel
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@the-hampel the-hampel commented May 17, 2024 •
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  • new gw_flow module to run gw_embedding with the AIMBES code
  • switch from old ctseg to new ctseg_j solver and make changes in solver
    structure
  • add new DC schemes 'crpa_static', 'crpa_static_qp', 'crpa_dynamic'
  • use cRPA calculated Uijkl as interaction via 'crpa', 'crpa_density_density', 'dyn_density_density', 'dyn_full' hint types
  • new gw params section in input passed to all functions
  • update doc to reflect these changes
  • allow CRM Dyson solver for both cthyb and ctseg to obtain Sigma_imp
    from G_tau
  • add new tests for CRM Dyson solver (requires triqs 3.3)
  • add new GW embedding tests that run optionally with -DTest_GW_embedding=ON
  • use cmake variable to determine max number of mpi ranks during testing

the-hampel and others added 30 commits January 17, 2024 10:04
@the-hampel
[fix] small FTPS problems and introduce a different eta for FTPS
b2827e8
@the-hampel
[feat] add direct G_iw cthyb measurement
b5be67a
@the-hampel
[fix] tests
add2108
@the-hampel
[doc] small fix in read_config documentation
ce588fd
@the-hampel
[feat] read bdft interaction from h5
f814aeb 
* reads dynamic interaction from h5 archive
* add converter for bdft output
* add flags for dynamic input
@the-hampel
[feat] add DC from bdft
5ead372
@the-hampel
[fix] remove not yet merged cthyb feature
1062ace
@the-hampel
add test data
fc0ca41
@the-hampel
add rotations of U/V and add par n_w_b_nn
69c469c
@the-hampel
[feat] calc Wloc from Gloc for DC pot
2d90f4f
@the-hampel
[test] fix old tests after changes
352c121
@the-hampel
version in eV
936fe8c
@the-hampel
updates
35db7ce
@the-hampel
add missing test
8b387d8
@the-hampel
[feat] new gw_flow embedding driver module
2ec53dd
@the-hampel
enable hubbardi
88dd3da
@the-hampel
allow qp embedding from aimbes
703dd21
@the-hampel
fix dim of return Sigma_ir depending on spin
d5efd8b
@the-hampel
fix for last commit
2d59359
@the-hampel
allow to specify aimbes iteration to load
8f7fffa
@cnyeh
minor fixes
57b43cb
@the-hampel
[feat] use it_1e to determine iteration
a0765b8
@the-hampel
small fixes to example
38616bb
@the-hampel
Merge remote-tracking branch 'origin/unstable' into dev_gw_embedding
7958652
@the-hampel
Merge remote-tracking branch 'origin/unstable' into dev_gw_embedding
e87385c
@the-hampel
clean up imports
6a33da6
@the-hampel
[feat] allow diagonal approximation of imp problem via enforce_off_di…
e8a34f9 
…ag=False
@the-hampel
Merge remote-tracking branch 'origin/unstable' into dev_gw_embedding
add583a
@the-hampel
[feat] add triqs CRM Dyson solver for cthyb
f69632e 
* use dyson CRM solver from triqs (triqs 3.3.x) to obtain Sigma imp:
  "crm_dyson_solver=true" and dlr_wmax and dlr_eps in sec general
* modify basic SVO test to do crm test instead of gl
@the-hampel
[fix] use DLR CRM in gw embedding and use GW params for DLR -> IR
f56c189 
conversion

* dlr_wmax and dlr_eps only affect solver post-processing now
the-hampel added 7 commits May 15, 2024 15:26
@the-hampel
Merge remote-tracking branch 'origin/unstable' into dev_gw_embedding
2192a22
@the-hampel
[feat] new ctseg solver, cRPA reader, new DC
ec673e2 
* switch from old ctseg to new ctseg_j solver and make changes in solver
  structure
* add new DC schemes 'crpa_static', 'crpa_static_qp', 'crpa_dynamic'
* use cRPA calculated Uijkl as interaction via 'crpa',
  'crpa_density_density', 'dyn_density_density', 'dyn_full' hint types
* pass gw params to all methods
* update doc to reflect these changes
* allow CRM Dyson solver for both cthyb and ctseg to obtain Sigma_imp
  from G_tau
* add new tests for CRM Dyson solver (requires triqs 3.3)
* add new GW embedding tests that run optionally with -DTest_GW_embedding=ON
* use cmake variable to determine max number of mpi ranks during testing
@the-hampel
remove comments
e8c5f7a
@the-hampel
Merge remote-tracking branch 'origin/unstable' into dev_gw_embedding
8af80d1
@the-hampel
move imports closer to gw_converter functions
13fb7ea
@the-hampel
move imports closer to gw_converter functions
d7732fa
@the-hampel
[feat] allow PCB to read from TRIQS TB object
412e80c
@the-hampel the-hampel merged commit 4d89e54 into unstable May 20, 2024
2 checks passed
@the-hampel the-hampel deleted the dev_gw_embedding branch May 24, 2024 15:36
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2 participants
@the-hampel @cnyeh