Skip to content

Expand MPA and MPA+RIM-W tests on testsuite #40

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Open
giacomosesti wants to merge 11 commits into
base: master
Choose a base branch
from
Open

Expand MPA and MPA+RIM-W tests on testsuite #40

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
11 commits
Select commit Hold shift + click to select a range
c034f01
Added mpa and mpa+rimw test for Al_bulk
giacomosesti Apr 10, 2026
56b6d55
Added mpa+rimw test for MoS2 without SOC
giacomosesti Apr 10, 2026
6b3104b
Introduced mpa+rimw test for doped MoS2 without SOC, doping introduce…
giacomosesti Apr 10, 2026
53a8ab8
Introduced Na_bulk as a testcase. Introcued as tests QP calculations …
giacomosesti Apr 10, 2026
abcb70d
Trying to link SAVE folders of Na_bulk
giacomosesti Apr 10, 2026
9744646
Tring to add SAVE and DFT folder of doped MoS2 without SOC
giacomosesti Apr 10, 2026
81dbfa8
Input issues in 02_GW_MPA, works just in serial case
giacomosesti Apr 13, 2026
490be5f
Cleaning up input files
giacomosesti Apr 13, 2026
5da8b62
Removing any parallelism in input
giacomosesti Apr 13, 2026
1865711
initialization change
giacomosesti Apr 13, 2026
87b72f2
Adding missing setup reference file for doped MoS2
giacomosesti Apr 13, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
70 changes: 70 additions & 0 deletions TESTS/MAIN/Al_bulk/GW-OPTICS/INPUTS/06_GW_MPA_rim
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,70 @@
#
# : ::: ::: :::: :::: ::::::::: ::::::::
# :+: :+: :+: :+: +:+:+: :+:+:+ :+: :+: :+: :+
# +:+ +:+ +:+ +:+ +:+ +:+:+ +:+ +:+ +:+ +:+ +:+
# +#++: +#++:++#++: +#+ +:+ +#+ +#++:++#+ +#+ +:+
# +#+ +#+ +#+ +#+ +#+ +#+ +#+ +#+ +#+
# #+# #+# #+# #+# #+# #+# #+# #+# #+#
# ### ### ### ### ### ######### ########
#
#
# Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
# Branch is 5.4
# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
# http://www.yambo-code.eu
#
HF_and_locXC # [R] Hartree-Fock
gw0 # [R] GW approximation
mpa # [R][Xm] Multi Pole Approximation for the Screened Interaction
el_el_corr # [R] Electron-Electron Correlation
dyson # [R] Dyson Equation solver
rim_cut # [R] Coulomb potential
em1d # [R][X] Dynamically Screened Interaction
#DegFix # Force the code to impose the energy levels to respect their degeneracy
RandQpts=2000000 # [RIM] Number of random q-points in the BZ
RandGvec= 1 RL # [RIM] Coulomb interaction RS components
CUTGeo= "none" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
% CUTBox
0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides
%
CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
CUTwsGvec= 0.700000 # [CUT] WS cutoff: number of G to be modified
EXXRLvcs= 229 RL # [XX] Exchange RL components
VXCRLvcs= 229 RL # [XC] XCpotential RL components
Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
% QpntsRXm
1 | 8 | # [Xm] Transferred momenta
%
% BndsRnXm
1 | 20 | # [Xm] Polarization function bands
%
NGsBlkXm= 1 Ry # [Xm] Response block size
% LongDrXm
1.000000 | 1.000000 | 0.000000 | # [Xm] [cc] Electric Field
%
EnSampXm= "2l" # [Xm] Frequency sampling in the complex plane ("1l" one line, "2l" two lines)
EnGridXm= "qP" # [Xm] Partition along the real axis ("ho" homogeneous, "lP" linear, "qP" quadratic, "cP" cubic)
% EnRngeXm
0.00000 | 4.00000 | Ha # [Xm] Energy range
%
% ImRngeXm
1.00000 | 1.00000 | Ha # [Xm] Imaginary range
%
% DmRngeXm
0.00001 | 0.10000 | Ha # [Xm] Damping range
%
ETStpsXm= 16 # [Xm] Total Energy steps
IntSolXm= "PT" # [Xm] MPA interpolation solver ("LA" linear algebra, "PT" Pade-Thiele)
#mpERdb # [Xm] Write to disk MPA poles and residues
% GbndRnge
1 | 20 | # [GW] G[W] bands range
%
GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
%QPkrange # [GW] QP generalized Kpoint/Band indices
1|1|1|2|
3|3|1|2|
5|5|2|2|
8|8|1|2|
%
73 changes: 73 additions & 0 deletions TESTS/MAIN/Al_bulk/GW-OPTICS/INPUTS/06_GW_MPA_rim_rimw
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,73 @@
#
# ____ ____ _ ____ ____ ______ ___
# |_ _||_ _| / \ |_ \ / _||_ _ \ ." `.
# \ \ / / / _ \ | \/ | | |_) | / .-. \
# \ \/ / / ___ \ | |\ /| | | __". | | | |
# _| |_ _/ / \ \_ _| |_\/_| |_ _| |__) |\ `-" /
# |______||____| |____||_____||_____||_______/ `.___."
#
#
#
# Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
# Branch is 5.4
# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
# http://www.yambo-code.eu
#
HF_and_locXC # [R] Hartree-Fock
gw0 # [R] GW approximation
mpa # [R][Xm] Multi Pole Approximation for the Screened Interaction
el_el_corr # [R] Electron-Electron Correlation
dyson # [R] Dyson Equation solver
rim_cut # [R] Coulomb potential
rim_w # [R] Screened coulomb potential
em1d # [R][X] Dynamically Screened Interaction
#DegFix # Force the code to impose the energy levels to respect their degeneracy
RandQpts= 2000000 # [RIM] Number of random q-points in the BZ
RandGvec= 1 RL # [RIM] Coulomb interaction RS components
RandGvecW= 1 RL # [RIM-W] Screened interaction RS components (smaller than X matrix)
rimw_type= "metal" # [RIM-W] Screened interaction limit metal/semiconductor/2D Dirac
CUTGeo= "none" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
% CUTBox
0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides
%
CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
CUTwsGvec= 0.700000 # [CUT] WS cutoff: number of G to be modified
EXXRLvcs= 229 RL # [XX] Exchange RL components
VXCRLvcs= 229 RL # [XC] XCpotential RL components
Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
% QpntsRXm
1 | 8 | # [Xm] Transferred momenta
%
% BndsRnXm
1 | 20 | # [Xm] Polarization function bands
%
NGsBlkXm= 3 Ry # [Xm] Response block size
% LongDrXm
1.000000 | 1.000000 | 0.000000 | # [Xm] [cc] Electric Field
%
EnSampXm= "2l" # [Xm] Frequency sampling in the complex plane ("1l" one line, "2l" two lines)
EnGridXm= "qP" # [Xm] Partition along the real axis ("ho" homogeneous, "lP" linear, "qP" quadratic, "cP" cubic)
% EnRngeXm
0.000000 | 4.000000 | Ha # [Xm] Energy range; if 0.0 | -1.0 | half the maximum e-h pair included in X is used
%
% ImRngeXm
1.000000 | 1.000000 | Ha # [Xm] Imaginary range
%
% DmRngeXm
0.100000E-4 | 0.100000 | Ha # [Xm] Damping range
%
ETStpsXm= 16 # [Xm] Total Energy steps
IntSolXm= "PT" # [Xm] MPA interpolation solver ("LA" linear algebra, "PT" Pade-Thiele)
#mpERdb # [Xm] Write to disk MPA poles and residues
% GbndRnge
1 | 20 | # [GW] G[W] bands range
%
GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
%QPkrange # [GW] QP generalized Kpoint/Band indices
1|1|1|2|
3|3|1|2|
5|5|2|2|
8|8|1|2|
%
96 changes: 96 additions & 0 deletions ...W-OPTICS/REFERENCE_gpl/l-06_GW_MPA_rim_HF_and_locXC_gw0_dyson_rim_cut_em1d_mpa_el_el_corr
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,96 @@


__ __ _______ __ __ _______ _______
| | | || _ || |_| || _ || |
| |_| || |_| || || |_| || _ |
| || || || || | | |
|_ _|| || || _ | | |_| |
| | | _ || ||_|| || |_| || |
|___| |__| |__||_| |_||_______||_______|


<---> [01] MPI/OPENMP structure, Files & I/O Directories
<---> [02] CORE Variables Setup
<---> [02.01] Unit cells
<---> [02.02] Symmetries
<---> [02.03] Reciprocal space
<---> [02.04] K-grid lattice
<---> Grid dimensions : 4 4 4
<---> [02.05] Energies & Occupations
<---> [WARNING] [X] Metallic system
<---> [03] Transferred momenta grid and indexing
<---> [04] Coloumb potential Random Integration (RIM)
<---> [04.01] RIM initialization
<---> Random points | | [000%] --(E) --(X)
<---> Random points |########################################| [100%] --(E) --(X)
<---> [04.02] RIM integrals
<---> Momenta loop | | [000%] --(E) --(X)
<---> Momenta loop |########################################| [100%] --(E) --(X)
<---> [05] Dipoles
<---> [05.01] Setup: observables and procedures
<02s> [DIP] Database not correct or missing. To be computed
<02s> [x,Vnl] computed using 4 projectors
<02s> R V P [g-space] | | [000%] --(E) --(X)
<03s> R V P [g-space] |########################################| [100%] --(E) --(X)
<03s> [06] Dynamic Dielectric Matrix (MPA)
<03s> [LA] SERIAL linear algebra
<03s> [FFT-X] Mesh size: 9 9 9
<03s> [X-CG] R(p) Tot o/o(of R): 160 1917 100
<03s> [WARNING] The system is a metal but Drude term not included.
<03s> Xo@q[1] | | [000%] --(E) --(X)
<03s> Xo@q[1] |########################################| [100%] --(E) --(X)
<03s> X@q[1] | | [000%] --(E) --(X)
<03s> X@q[1] |########################################| [100%] --(E) --(X)
<03s> [X-CG] R(p) Tot o/o(of R): 401 1918 100
<03s> Xo@q[2] | | [000%] --(E) --(X)
<03s> Xo@q[2] |########################################| [100%] --(E) --(X)
<03s> X@q[2] | | [000%] --(E) --(X)
<03s> X@q[2] |########################################| [100%] --(E) --(X)
<03s> [X-CG] R(p) Tot o/o(of R): 248 1912 100
<03s> Xo@q[3] | | [000%] --(E) --(X)
<03s> Xo@q[3] |########################################| [100%] --(E) --(X)
<03s> X@q[3] | | [000%] --(E) --(X)
<03s> X@q[3] |########################################| [100%] --(E) --(X)
<03s> [X-CG] R(p) Tot o/o(of R): 325 1918 100
<03s> Xo@q[4] | | [000%] --(E) --(X)
<03s> Xo@q[4] |########################################| [100%] --(E) --(X)
<03s> X@q[4] | | [000%] --(E) --(X)
<03s> X@q[4] |########################################| [100%] --(E) --(X)
<03s> [X-CG] R(p) Tot o/o(of R): 482 1917 100
<03s> Xo@q[5] | | [000%] --(E) --(X)
<03s> Xo@q[5] |########################################| [100%] --(E) --(X)
<03s> X@q[5] | | [000%] --(E) --(X)
<03s> X@q[5] |########################################| [100%] --(E) --(X)
<03s> [X-CG] R(p) Tot o/o(of R): 339 1920 100
<03s> Xo@q[6] | | [000%] --(E) --(X)
<03s> Xo@q[6] |########################################| [100%] --(E) --(X)
<03s> X@q[6] | | [000%] --(E) --(X)
<03s> X@q[6] |########################################| [100%] --(E) --(X)
<03s> [X-CG] R(p) Tot o/o(of R): 246 1914 100
<03s> Xo@q[7] | | [000%] --(E) --(X)
<03s> Xo@q[7] |########################################| [100%] --(E) --(X)
<03s> X@q[7] | | [000%] --(E) --(X)
<03s> X@q[7] |########################################| [100%] --(E) --(X)
<03s> [X-CG] R(p) Tot o/o(of R): 312 1918 100
<03s> Xo@q[8] | | [000%] --(E) --(X)
<03s> Xo@q[8] |########################################| [100%] --(E) --(X)
<03s> X@q[8] | | [000%] --(E) --(X)
<03s> X@q[8] |########################################| [100%] --(E) --(X)
<03s> [07] Local Exchange-Correlation + Non-Local Fock
<03s> [FFT-HF/Rho] Mesh size: 14 14 14
<03s> EXS | | [000%] --(E) --(X)
<03s> EXS |########################################| [100%] --(E) --(X)
<03s> [xc] Functional : Slater exchange(X)+Perdew & Zunger(C)
<03s> [xc] LIBXC used to calculate xc functional
<03s> [07.01] Hartree-Fock occupations report
<03s> [WARNING] [Hartree-Fock] Metallic system
<03s> [08] Dyson equation: Newton solver
<03s> [08.01] G0W0 (W MPA)
<03s> [FFT-GW] Mesh size: 9 9 9
<03s> G0W0 (W MPA) | | [000%] --(E) --(X)
<05s> G0W0 (W MPA) |########################################| [100%] --(E) --(X)
<05s> [08.02] QP properties and I/O
<05s> [09] Timing Overview
<05s> [10] Memory Overview
<05s> [11] Game Over & Game summary
<05s> [TIMING] [Time-Profile]: 05s
108 changes: 108 additions & 0 deletions ...FERENCE_gpl/l-06_GW_MPA_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,108 @@



_| _| _|_| _| _| _|_|_| _|_|
_| _| _| _| _|_| _|_| _| _| _| _|
_| _|_|_|_| _| _| _| _|_|_| _| _|
_| _| _| _| _| _| _| _| _|
_| _| _| _| _| _|_|_| _|_|



<---> [01] MPI/OPENMP structure, Files & I/O Directories
<---> [02] CORE Variables Setup
<---> [02.01] Unit cells
<---> [02.02] Symmetries
<---> [02.03] Reciprocal space
<---> [02.04] K-grid lattice
<---> Grid dimensions : 4 4 4
<---> [02.05] Energies & Occupations
<---> [WARNING] [X] Metallic system
<---> [03] Transferred momenta grid and indexing
<---> [04] Coloumb potential Random Integration (RIM)
<---> [04.01] RIM initialization
<---> Random points | | [000%] --(E) --(X)
<---> Random points |########################################| [100%] --(E) --(X)
<---> [04.02] RIM integrals
<---> Momenta loop | | [000%] --(E) --(X)
<---> Momenta loop |########################################| [100%] --(E) --(X)
<---> [05] Dipoles
<---> [05.01] Setup: observables and procedures
<02s> [DIP] Database not correct or missing. To be computed
<02s> [x,Vnl] computed using 4 projectors
<02s> R V P [g-space] | | [000%] --(E) --(X)
<03s> R V P [g-space] |########################################| [100%] --(E) --(X)
<03s> [06] Dynamic Dielectric Matrix (MPA)
<03s> [LA] SERIAL linear algebra
<03s> [FFT-X] Mesh size: 9 9 9
<03s> [X-CG] R(p) Tot o/o(of R): 160 1917 100
<03s> [WARNING] The system is a metal but Drude term not included.
<03s> Xo@q[1] | | [000%] --(E) --(X)
<03s> Xo@q[1] |########################################| [100%] --(E) --(X)
<03s> X@q[1] | | [000%] --(E) --(X)
<03s> X@q[1] |########################################| [100%] --(E) --(X)
<03s> [X-CG] R(p) Tot o/o(of R): 401 1918 100
<03s> Xo@q[2] | | [000%] --(E) --(X)
<03s> Xo@q[2] |########################################| [100%] --(E) --(X)
<03s> X@q[2] | | [000%] --(E) --(X)
<03s> X@q[2] |########################################| [100%] --(E) --(X)
<03s> [X-CG] R(p) Tot o/o(of R): 248 1912 100
<03s> Xo@q[3] | | [000%] --(E) --(X)
<03s> Xo@q[3] |########################################| [100%] --(E) --(X)
<03s> X@q[3] | | [000%] --(E) --(X)
<03s> X@q[3] |########################################| [100%] --(E) --(X)
<03s> [X-CG] R(p) Tot o/o(of R): 325 1918 100
<03s> Xo@q[4] | | [000%] --(E) --(X)
<03s> Xo@q[4] |########################################| [100%] --(E) --(X)
<03s> X@q[4] | | [000%] --(E) --(X)
<03s> X@q[4] |########################################| [100%] --(E) --(X)
<03s> [X-CG] R(p) Tot o/o(of R): 482 1917 100
<03s> Xo@q[5] | | [000%] --(E) --(X)
<03s> Xo@q[5] |########################################| [100%] --(E) --(X)
<03s> X@q[5] | | [000%] --(E) --(X)
<03s> X@q[5] |########################################| [100%] --(E) --(X)
<03s> [X-CG] R(p) Tot o/o(of R): 339 1920 100
<03s> Xo@q[6] | | [000%] --(E) --(X)
<03s> Xo@q[6] |########################################| [100%] --(E) --(X)
<03s> X@q[6] | | [000%] --(E) --(X)
<03s> X@q[6] |########################################| [100%] --(E) --(X)
<03s> [X-CG] R(p) Tot o/o(of R): 246 1914 100
<03s> Xo@q[7] | | [000%] --(E) --(X)
<03s> Xo@q[7] |########################################| [100%] --(E) --(X)
<03s> X@q[7] | | [000%] --(E) --(X)
<03s> X@q[7] |########################################| [100%] --(E) --(X)
<03s> [X-CG] R(p) Tot o/o(of R): 312 1918 100
<03s> Xo@q[8] | | [000%] --(E) --(X)
<03s> Xo@q[8] |########################################| [100%] --(E) --(X)
<03s> X@q[8] | | [000%] --(E) --(X)
<03s> X@q[8] |########################################| [100%] --(E) --(X)
<03s> [07] Local Exchange-Correlation + Non-Local Fock
<03s> [FFT-HF/Rho] Mesh size: 14 14 14
<03s> EXS | | [000%] --(E) --(X)
<03s> EXS |########################################| [100%] --(E) --(X)
<03s> [xc] Functional : Slater exchange(X)+Perdew & Zunger(C)
<03s> [xc] LIBXC used to calculate xc functional
<03s> [07.01] Hartree-Fock occupations report
<03s> [WARNING] [Hartree-Fock] Metallic system
<03s> [08] Dyson equation: Newton solver
<03s> [08.01] RIM-W interpolation
<03s> [WARNING] RIM-W works only for 3D or 2D with slab cutoff
<03s> [08.02] RIM-W integrals
<03s> Random points | | [000%] --(E) --(X)
<05s> Random points |########################################| [100%] --(E) --(X)
<05s> [08.03] RIM integrals
<05s> Momenta loop | | [000%] --(E) --(X)
<14s> Momenta loop |##### | [012%] 09s(E) 01m-16s(X)
<21s> Momenta loop |######################### | [062%] 16s(E) 25s(X)
<26s> Momenta loop |########################################| [100%] 21s(E) 21s(X)
<26s> [08.03.01] G0W0 (W MPA)
<26s> [FFT-GW] Mesh size: 9 9 9
<26s> G0W0 (W MPA) | | [000%] --(E) --(X)
<32s> G0W0 (W MPA) |############################## | [075%] 05s(E) 07s(X)
<32s> G0W0 (W MPA) |########################################| [100%] 06s(E) 06s(X)
<33s> [08.03.02] QP properties and I/O
<33s> [MEMORY] 109.3750 [Mb] Host :vslab ([08.03] RIM integrals)
<33s> [09] Timing Overview
<33s> [10] Memory Overview
<33s> [11] Game Over & Game summary
<33s> [TIMING] [Time-Profile]: 33s
28 changes: 28 additions & 0 deletions TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim.ndb.HF_and_locXC
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,28 @@
-0.5920938
0
-0.1031483
0
-0.4540072
0
-0.4463357
0
-0.3495839
0
-0.3913958
0
-0.3913693
0
-0.3549144
0
-0.3595449
0
-0.353059
0
-0.3568551
0
-0.3553241
0
-0.3578805
3.72529E-09
-0.3578805
1.862645E-09
14 changes: 14 additions & 0 deletions TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim.ndb.QP
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,14 @@
0.8800586
-0.1409181
0.7419246
-0.02506497
0.7155415
-0.03940878
0.7231874
-0.03457781
0.7377483
-0.008589091
0.7196411
-0.02124993
0.7199355
-0.02127631
Loading