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2f2ec08
Fixes calculation of chi (definition of C coefficients were missing)
Peteracn96 Apr 8, 2025
3936ab8
Calculations at each point q of the BZ do not work if at each k H_0(k…
Peteracn96 Apr 11, 2025
b171dc6
Fixes calculation of polarizability
Peteracn96 Apr 11, 2025
39a6469
Fixes polarizability mesh calculation
Peteracn96 Apr 11, 2025
28f2811
Adds extra function
Peteracn96 Apr 11, 2025
5c05893
Work on polarizability
Peteracn96 Apr 11, 2025
65ff145
Work in optimization (seems not to improve).
Peteracn96 Apr 15, 2025
e831bce
Work on implementation of RPA calculation of the polarizability and i…
Peteracn96 Apr 16, 2025
75d381c
Commands to run xatu on scicom in the terminal
Peteracn96 Apr 16, 2025
d960ede
Uses Wannier model for MoS2
Peteracn96 Apr 21, 2025
126fe06
Work on making chiRPA work
Peteracn96 Apr 22, 2025
aac0976
Fix conversion from lattice gauge to atomic gauge (was using wrong mo…
Peteracn96 Apr 23, 2025
c2671d0
Fixes RPA polarizability calcultion (it was just use of two different…
Peteracn96 Apr 23, 2025
3abb767
Small change.
Peteracn96 Apr 23, 2025
20b9b4e
Small fix.
Peteracn96 Apr 23, 2025
07c158d
Work on finite thickness epsilon (value is off)
Peteracn96 Apr 24, 2025
42eebfe
Merge branch 'screening_reciprocal' of https://github.com/Peteracn96/…
Peteracn96 Apr 24, 2025
1656a1d
Fixes calculation of dielectric function matrix elements for finite t…
Peteracn96 Apr 25, 2025
e440b45
Typo in the code.
Peteracn96 Apr 29, 2025
bdfdc6e
Adds couple more useful consctructors for ExcitonTB.
Peteracn96 Apr 30, 2025
729241a
Small thing.
Peteracn96 May 1, 2025
df405c1
Work on trying to make convergence in reciprocal space faster.
Peteracn96 May 1, 2025
cac4ef2
Adds convergence scripts to repository.
Peteracn96 May 1, 2025
63d7c07
tries new regularization in momentum space.
Peteracn96 May 1, 2025
c2306ad
Adds support for on-site Coulomb energies (to use in place of the sin…
Peteracn96 May 2, 2025
4f7fbb1
Work on screening in real space.
Peteracn96 May 2, 2025
fa3eab3
Function temporarily public.
Peteracn96 May 2, 2025
8db9b5c
Nothing special
Peteracn96 May 2, 2025
4fbf6de
Updates work of regularization.
Peteracn96 May 23, 2025
cbec394
Merge branch 'screening_reciprocal' of https://github.com/Peteracn96/…
Peteracn96 May 23, 2025
605bf3d
Fixes mistake on building polarizability matrix
Peteracn96 May 29, 2025
ab65660
Working on creating list of q points for dielectric function as membe…
Peteracn96 May 29, 2025
32837af
Getting rid of a couple of warnings
Peteracn96 May 30, 2025
67a03e7
Work on studying convergence of inverse dielectric function with numb…
Peteracn96 May 30, 2025
d049f57
Fixes code for convergence of inverse dielectric function
Peteracn96 May 30, 2025
451db67
Update makefile
Peteracn96 May 30, 2025
93793d5
Fixes code, usable now (may .dat files are generated)
Peteracn96 May 30, 2025
b4533a8
Work on W00 regularization.
Peteracn96 Jun 3, 2025
52ac836
Method to print dielectric matrix to file
Peteracn96 Jun 3, 2025
1e03883
Forgot to commit
Peteracn96 Jun 3, 2025
26357b9
Note to work on
Peteracn96 Jun 3, 2025
81d43d0
Work with Wannier model
Peteracn96 Jun 3, 2025
d10b609
Merge branch 'screening_reciprocal' of https://github.com/Peteracn96/…
Peteracn96 Jun 3, 2025
235b61e
Moved factors of area of unit cell.
Peteracn96 Jun 5, 2025
66ffdfe
Removes all warnings of comparison between differently signed variables.
Peteracn96 Jun 6, 2025
62f2dff
Removes more warnings
Peteracn96 Jun 6, 2025
20b1170
Work on comparing interaction matrix elements.
Peteracn96 Jun 9, 2025
301501e
Work on finding out why the int. matrix elements differ
Peteracn96 Jun 9, 2025
de06270
Test symmetrized dielectric function
Peteracn96 Jun 10, 2025
d10435b
Prepare rpa_screening for tests in the cluster.
Peteracn96 Jun 10, 2025
8b13b50
Implementing regularization of matrix element W_00(0).
Peteracn96 Jun 10, 2025
5e6caf9
Merge branch 'screening_reciprocal' of https://github.com/Peteracn96/…
Peteracn96 Jun 10, 2025
e8bb5c1
Fix include file.
Peteracn96 Jun 10, 2025
0411aa6
Adds completion percentage message.
Peteracn96 Jun 10, 2025
9dd5a34
Merge branch 'screening_reciprocal' of https://github.com/Peteracn96/…
Peteracn96 Jun 10, 2025
5fea42c
Wrong factor of 4 in the real space polarizability (incorrect if SOC …
Peteracn96 Jun 10, 2025
38e51ca
Work on optimizing dielectric function calculation in the whole BZ mo…
Peteracn96 Jun 11, 2025
7d51851
Work on optimizing dielectric matrix in the BZ with an auxiliary coar…
Peteracn96 Jun 12, 2025
bd4eb77
Adds support for spin present or not in the model, and support for si…
Peteracn96 Jun 13, 2025
4f670d3
Work on real space screening.
Peteracn96 Jun 13, 2025
a5fd361
Work on real space screening
Peteracn96 Jun 13, 2025
92fa0a9
Small fix, g_s factor for spin missing
Peteracn96 Jun 19, 2025
444e613
Make write_screening working with CRYSTAL output file.
Peteracn96 Jun 20, 2025
0f33b8f
Small changes.
Peteracn96 Jun 20, 2025
e7d2dc2
Keeps order of the already existing G vectors when increasing the G c…
Peteracn96 Jun 21, 2025
cf5327b
More safety for output files names.
Peteracn96 Jun 22, 2025
c378536
Adds suport for size of regularization momentum vector and isotropy o…
Peteracn96 Jun 22, 2025
972e58c
Improves write screening and read screening usage.
Peteracn96 Jun 22, 2025
3ba32f8
Small change in convergence_nGs script.
Peteracn96 Jun 22, 2025
0686294
Print motif and Bravais Lattice vectors for hBN_test.model
Peteracn96 Jun 22, 2025
c313cd7
Adds minimal TB model hBN_test.model, with the same geometry as that …
Peteracn96 Jun 23, 2025
2819368
Small change
Peteracn96 Jun 24, 2025
905b2a2
Symmetrizind dielectric matrix in member function accepting file with…
Peteracn96 Jun 24, 2025
4950abe
Small change on write_screening
Peteracn96 Jun 24, 2025
787e9de
Small change
Peteracn96 Jun 25, 2025
565493a
Merge branch 'screening_reciprocal' of https://github.com/Peteracn96/…
Peteracn96 Jun 25, 2025
fc90217
Small leftover
Peteracn96 Jun 25, 2025
abd26b4
Small changes
Peteracn96 Jul 4, 2025
6ca67a8
Small fix
Peteracn96 Jul 8, 2025
56bd05f
Key changes on polarizability matrix elements.
Peteracn96 Jul 9, 2025
6511328
Small extra
Peteracn96 Jul 9, 2025
bc5e045
Merge branch 'screening_reciprocal' of https://github.com/Peteracn96/…
Peteracn96 Jul 9, 2025
e7657f0
Fixing the polarizability matrix elements for good
Peteracn96 Jul 10, 2025
59988fa
Recover code for quasi 2D dielectric function.
Peteracn96 Jul 13, 2025
5c7b9b7
Fix function for computing polarizability in BZ mesh.
Peteracn96 Jul 14, 2025
e676807
Changes from remote server, developing on cluster
Peteracn96 Jul 14, 2025
045c0e8
Merge branch 'screening_reciprocal' of https://github.com/Peteracn96/…
Peteracn96 Jul 14, 2025
6b7658f
Just a small reminder as a comment (for screening in real space)
Peteracn96 Jul 14, 2025
1b6ad06
Merge branch 'screening_reciprocal' of https://github.com/Peteracn96/…
Peteracn96 Jul 14, 2025
7526c05
Small fix.
Peteracn96 Jul 15, 2025
1ddd6e5
Small improvements on usability (now guarantees inverse dielectric ma…
Peteracn96 Jul 16, 2025
eb1976d
Small fix on read screening script.
Peteracn96 Jul 17, 2025
60cf8f3
Simplifies calculation of the regularization term.
Peteracn96 Jul 17, 2025
69132fb
Small fixes on reciprocalInteractionterm and others.
Peteracn96 Jul 17, 2025
0683a4c
Small changes on real space screening
Peteracn96 Jul 17, 2025
90759f6
Exciton class has now a G cutoff of their own, and Screening (not a c…
Peteracn96 Jul 18, 2025
2fc142d
Small fixes for the interaction matrix elements.
Peteracn96 Jul 18, 2025
d0f928f
Small change.
Peteracn96 Jul 18, 2025
6856013
Read screening accepts now CRYSTAL files.
Peteracn96 Jul 18, 2025
0adfc8f
The Gcutoff has to be sufficiently high, such that all vectors k-k2 =…
Peteracn96 Jul 18, 2025
8ed5499
Improves usability of write_screening
Peteracn96 Jul 24, 2025
3a66d74
Adds support for regularization in reciprocal space: adds setter for …
Peteracn96 Jul 24, 2025
e0a4956
Adds new script to makefile
Peteracn96 Jul 24, 2025
fcce804
Fixing the case when the percentage is zero.
Peteracn96 Jul 24, 2025
8574864
Small change.
Peteracn96 Jul 30, 2025
f643ddf
Like this gives seg fault, see what is happening
Peteracn96 Jul 30, 2025
3c66b94
Improvement on write_screening script
Peteracn96 Jul 31, 2025
ef59dab
Adds support to compute quasi 2D dielectric matrix.
Peteracn96 Jul 31, 2025
a61d2b5
Quasi-2D matrix elements of the polarizability may not be computed fo…
Peteracn96 Jul 31, 2025
a39266e
Small fix.
Peteracn96 Jul 31, 2025
94f58f8
Improves working with the regularization script
Peteracn96 Jul 31, 2025
9099030
Small changes.
Peteracn96 Jul 31, 2025
823fe2c
Merge branch 'screening_reciprocal' of https://github.com/Peteracn96/…
Peteracn96 Jul 31, 2025
2725451
Merge branch 'screening_reciprocal' of https://github.com/Peteracn96/…
Peteracn96 Aug 15, 2025
ccde140
small change on real space coulomb function
Peteracn96 Aug 15, 2025
8b8c227
Work on real space screening
Peteracn96 Aug 15, 2025
f9bc770
Fixes calculation of dielectric matrix in the BZ for the exciton, and…
Peteracn96 Aug 15, 2025
9a5468c
Small improvements
Peteracn96 Aug 15, 2025
94231af
Fixes calculation of quasienergies for calculation of dielectric matr…
Peteracn96 Aug 15, 2025
dd29841
Adds small success message.
Peteracn96 Aug 25, 2025
eed5f98
Improves read screening usability.
Peteracn96 Aug 25, 2025
620d836
Small change in conductivity fortran file.
Peteracn96 Aug 28, 2025
0accf25
Not needed to compute interaction matrix elements.
Peteracn96 Aug 28, 2025
581168b
Fixes calculation of quasi 2D dielectric matrix in specified q points.
Peteracn96 Aug 28, 2025
b98211b
Change name of read_screening script n makefile
Peteracn96 Aug 28, 2025
b83f627
Fixes problems with quasi 2D polarizability at zero momentum.
Peteracn96 Sep 1, 2025
4afee9b
Small change on read screening script
Peteracn96 Sep 1, 2025
b28f68a
Merge branch 'screening_reciprocal' of https://github.com/Peteracn96/…
Peteracn96 Sep 1, 2025
c732ffe
Small fix
Peteracn96 Sep 1, 2025
b31bfeb
Best solution for smaller Gc
Peteracn96 Sep 1, 2025
8098691
Read screening outputing also conductivity
Peteracn96 Sep 1, 2025
0df6d29
Printing the names of the conductivity files. Needs to be tested.
Peteracn96 Sep 3, 2025
784fe29
Improving convergence with G cutoff script
Peteracn96 Sep 4, 2025
9053f33
Merge branch 'screening_reciprocal' of https://github.com/Peteracn96/…
Peteracn96 Sep 4, 2025
d43cbdf
Fixes convergence with nGs script
Peteracn96 Sep 5, 2025
d93ffb4
Small usability improvement
Peteracn96 Sep 19, 2025
d56fba2
Small typo
Peteracn96 Sep 19, 2025
783a41a
Merge branch 'screening_reciprocal' of https://github.com/Peteracn96/…
Peteracn96 Sep 19, 2025
dd21b06
Work on allowing quasi 2D dielectric function in the whole BZ (more f…
Peteracn96 Sep 19, 2025
8175112
Fix computation of polarizability in the BZ mesh.
Peteracn96 Oct 22, 2025
12bb5cf
Fixes on computing excitons with rpa method.
Peteracn96 Oct 24, 2025
4321570
Small change
Peteracn96 Oct 24, 2025
a270c4b
Merge branch 'screening_reciprocal' of https://github.com/Peteracn96/…
Peteracn96 Oct 24, 2025
ac4ce6d
Small fix
Peteracn96 Oct 24, 2025
2664903
Important update. Solves bad alloc problem.
Peteracn96 Oct 24, 2025
3aa3e31
Small change
Peteracn96 Nov 10, 2025
35c3202
Removes unnecessary function from Lattice trnaslation unit
Peteracn96 Nov 24, 2025
eb47148
Removing unnecessary objects.
Peteracn96 Nov 24, 2025
e43dbaa
Method to compute Q2D dielectric function in the BZ
Peteracn96 Jan 23, 2026
629b0f8
Update convergence with regularization file
Peteracn96 Jan 26, 2026
4144f92
Update file
Peteracn96 Feb 10, 2026
20fdf5f
Merge branch 'screening_reciprocal' of https://github.com/Peteracn96/…
Peteracn96 Feb 10, 2026
9ca50e4
Commit example of screening.txt file
Peteracn96 Mar 4, 2026
22dcacd
Some non-important changes
Peteracn96 Mar 4, 2026
e4fba68
Add extra indication about W00 regularization
Peteracn96 Mar 4, 2026
4f276b9
My example file and Alex file
Peteracn96 Mar 4, 2026
b0f7f9e
Merge branch 'screening_reciprocal' of https://github.com/Peteracn96/…
Peteracn96 Mar 4, 2026
17a24a0
Clean xatu.cpp and delete file
Peteracn96 Mar 4, 2026
aa49a6d
Delete unnecessary files, and clean the necessary ones
Peteracn96 Mar 4, 2026
931488a
Remove uncalled function
Peteracn96 Mar 4, 2026
8ce80a3
Remove comment
Peteracn96 Mar 4, 2026
074079d
Does not compile
Peteracn96 Mar 4, 2026
92b29c0
Remove unnecessary stuff in Makefile.
Peteracn96 Mar 4, 2026
f7c72cb
Delete files
Peteracn96 Mar 4, 2026
ba10970
Delete makefile and json files
Peteracn96 Mar 4, 2026
6f12a34
Artifacts that were interfering with the tests
Peteracn96 Mar 5, 2026
ec4d44f
Remove on-site energies
Peteracn96 Mar 5, 2026
73e67aa
Not too important changes
Peteracn96 Mar 5, 2026
5758956
work on tests ongoing
Peteracn96 Mar 5, 2026
23206d0
Remove old function.
Peteracn96 Mar 5, 2026
058cf83
Work on tests ongoing
Peteracn96 Mar 5, 2026
754d2c3
Forgotten artifact from screening real space implementation
Peteracn96 Mar 6, 2026
85a7a1e
Tests in progress.
Peteracn96 Mar 6, 2026
54f0e34
Small changes on config file
Peteracn96 Mar 7, 2026
fdfbe45
Adds thickness to member of screening config
Peteracn96 May 21, 2026
ee50f3c
Reading thickness from input file
Peteracn96 May 21, 2026
65b765f
Vrifies coherence of thickness d
Peteracn96 May 21, 2026
75465c1
Adds thickness as member of ExcitonTB
Peteracn96 May 21, 2026
453eeea
Returns thickness
Peteracn96 May 21, 2026
5053d6c
Attributes thickness from input value
Peteracn96 May 21, 2026
774aa6d
Support for averaged Q2D screened Coulomb potential
Peteracn96 May 21, 2026
938709d
Updates Q2D blochCoherenceFactor
Peteracn96 May 21, 2026
8c58d2e
Removes unnecessary code
Peteracn96 May 21, 2026
e35bbe7
Simplifies code
Peteracn96 May 21, 2026
7ff901f
Cleans code
Peteracn96 May 21, 2026
1f23890
Removing comments
Peteracn96 May 21, 2026
46ebae0
Unnecessary variables
Peteracn96 May 21, 2026
3b4879b
Uncalled functions.
Peteracn96 May 21, 2026
e1f8bcd
Thickness setter
Peteracn96 May 21, 2026
b1643d1
Removes excessive printing of reciprocal lattice
Peteracn96 May 21, 2026
a63ae1a
Prints progress of epsilon calculation at every 5%
Peteracn96 May 21, 2026
049cc79
Adds method to augment epsilon matrix
Peteracn96 May 21, 2026
14d489a
Function to augment the epsilon matrix
Peteracn96 May 21, 2026
b555066
Cleans code.
Peteracn96 May 21, 2026
8b0e6ce
Removing empty lines
Peteracn96 May 26, 2026
9da3ce4
Commits data generated for article
Peteracn96 May 26, 2026
238fe30
Unnecessary extra line on the file for inverse dielectric matrix.
Peteracn96 May 26, 2026
0d9809e
Merge remote-tracking branch 'upstream/master' into merge
Peteracn96 May 26, 2026
87b97ea
Missing declared constructor.
Peteracn96 May 26, 2026
6ada60d
Working on tests (they do not compile))
Peteracn96 May 26, 2026
15a46a4
Fixes screening test
Peteracn96 Jun 2, 2026
e3dce8c
Defaults Gcutoff to the highest
Peteracn96 Jun 2, 2026
fd7be4b
Unnecessary line.
Peteracn96 Jun 6, 2026
0a2d2ee
Small change in output to terminal.
Peteracn96 Jun 6, 2026
e2eb52e
Adds regularization if potential chosen is Coulomb
Peteracn96 Jun 6, 2026
240c062
Inverts dielectric matrix at regularization momentum point to compute…
Peteracn96 Jun 6, 2026
4c7c924
Defaulting isotropic to false.
Peteracn96 Jun 6, 2026
9e60a5f
Updates README
Peteracn96 Jun 6, 2026
6475a6a
Reduces image size
Peteracn96 Jun 6, 2026
2f46932
Do not ignore data folder.
Peteracn96 Jun 10, 2026
29ccc67
Remove xatu_data from gitignore.
Peteracn96 Jun 10, 2026
08610bb
Remove data from gitignore
Peteracn96 Jun 10, 2026
3c1f20d
Adds q points file for hBN DFT HSE06
Peteracn96 Jun 10, 2026
63bb260
Updates read screening and write screening files
Peteracn96 Jun 10, 2026
8da427a
Small fix
Peteracn96 Jun 13, 2026
b004821
Remove change of line
Peteracn96 Jun 13, 2026
9e26a4f
Small correction in a comment
Peteracn96 Jun 13, 2026
4c4646c
Small fix.
Peteracn96 Jun 14, 2026
a2fcade
Small change in printed info.
Peteracn96 Jun 14, 2026
cd82055
Remove unnecessary printed info when computing W00(0)
Peteracn96 Jun 14, 2026
140637b
Tests
Peteracn96 Jun 14, 2026
793e5f8
Unnecessary print
Peteracn96 Jun 14, 2026
4b5e685
Small but VERY IMPORTANT fix
Peteracn96 Jun 14, 2026
1269965
Small fixes on comments
Peteracn96 Jun 14, 2026
6757d69
Small change in a comment
Peteracn96 Jun 14, 2026
31dd019
Simplifying reciprocalInteractionterm method.
Peteracn96 Jun 15, 2026
b7b5adc
Removing unnecessary objects.
Peteracn96 Jun 15, 2026
bae61bf
Small additions.
Peteracn96 Jun 15, 2026
1c0fe64
Small fix. hBN_test.txt file to be deleted.
Peteracn96 Jun 15, 2026
5478f35
Not necessary.
Peteracn96 Jun 15, 2026
7e68863
correction on constructor, and removing some warnings.
Peteracn96 Jun 15, 2026
6a133a2
Removes warnings.
Peteracn96 Jun 15, 2026
d0ce51c
Uncomments statement.
Peteracn96 Jun 15, 2026
8a2aa71
Default values missing.
Peteracn96 Jun 15, 2026
ccae14d
Ensures all parameters are initialized with the constructor.
Peteracn96 Jun 15, 2026
fa6963f
Consistent order of arguments.
Peteracn96 Jun 15, 2026
d57e0e1
Auxiliar test file updated.
Peteracn96 Jun 15, 2026
fc44d33
Updates tests, including test for exciton with numerical screening.
Peteracn96 Jun 15, 2026
31eab31
Updates tests with exciton using screening
Peteracn96 Jun 16, 2026
a0f2eef
Merge branch 'merge':merges screening functionalities to the updated …
Peteracn96 Jun 16, 2026
04895ec
Removes compilation instruction from makefile.
Peteracn96 Jun 16, 2026
04a8f6a
Small detail added to screening config file.
Peteracn96 Jun 16, 2026
2ab92e3
Unnecessary data.
Peteracn96 Jun 16, 2026
5d7d01f
Small change in warning message.
Peteracn96 Jun 16, 2026
ce1ffdb
Removes extra compiling flags for dev
Peteracn96 Jun 16, 2026
0852b53
Recovers gitignore from upstream
Peteracn96 Jun 16, 2026
581110b
Recovers upstream MoS2.txt file.
Peteracn96 Jun 16, 2026
fa8b342
Small fix in xatu.cpp
Peteracn96 Jun 16, 2026
86924b5
Unnecessary method in interactions.cpp
Peteracn96 Jun 16, 2026
74e734a
Removing unnecessary code in kubo file.
Peteracn96 Jun 16, 2026
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2 changes: 1 addition & 1 deletion .gitignore
Original file line number Diff line number Diff line change
Expand Up @@ -7,4 +7,4 @@ docs/
.DS_store
.vs/
.vscode/
Makefile
Makefile
6 changes: 6 additions & 0 deletions Makefile
Original file line number Diff line number Diff line change
Expand Up @@ -49,6 +49,12 @@ build: $(OBJECTS)
xatu: main/xatu.cpp $(OBJECTS)
$(CC) -o bin/$@ $< $(CFLAGS) $(INCLUDE) $(LIBS)

read_screening: main/read_screening.cpp $(OBJECTS)
$(CC) -o bin/$@ $< $(CFLAGS) $(INCLUDE) $(LIBS)

write_screening: main/write_screening.cpp $(OBJECTS)
$(CC) -o bin/$@ $< $(CFLAGS) $(INCLUDE) $(LIBS)

%: main/%.cpp $(OBJECTS)
$(CC) -o bin/$@ $< $(CFLAGS) $(INCLUDE) $(LIBS)

Expand Down
6 changes: 6 additions & 0 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -19,6 +19,12 @@ Xatu (_eXcitons from ATomistic calcUlations_) is a program and library designed
The theory behind the code plus details about the implementation and some usage examples can be found in our paper [Efficient computation of optical excitations in two-dimensional materials with the Xatu code](https://doi.org/10.1016/j.cpc.2023.109001). If you find
our paper or the code useful, please consider citing us.

The new version of the code computes the exciton states without the need of any external model parameters through a 2D implementation of the microscopic dielectric function within the random-phase approximation (RPA). The RPA macroscopic dielectric function faithfully reproduces that from first-principles calculations. Both strict 2D or quasi-2D calculations can be used to compute the dielectric function and the excitons. The theory behind this new version can be found in the paper [Microscopic screening theory for excitons in two-dimensional materials: A bridge between effective models and _ab initio_ descriptions](https://arxiv.org/abs/2603.10966). If you find the paper or the code useful, please consider citing it.

<p align="center">
<img src="epsilon_vs_q_hBN.jpg" width="75%" height="75%">
</p>

## Installation
Xatu is built upon the Armadillo C++ library for linear algebra, which is also based on the standard libraries por linear algebra, namely BLAS, LAPACK and ARPACK.
### Ubuntu 22.04 LTS native and WSL
Expand Down
101 changes: 101 additions & 0 deletions data/hBN_DFT_HSE06_Gamma_K_q_points.dat
Original file line number Diff line number Diff line change
@@ -0,0 +1,101 @@
0. 0. 0.
0.023382695976871922 0.013500005816626184 0.
0.046765391953743844 0.027000011633252368 0.
0.07014808793061576 0.04050001744987856 0.
0.09353078390748769 0.054000023266504736 0.
0.11691347988435961 0.06750002908313092 0.
0.14029617586123153 0.08100003489975711 0.
0.16367887183810345 0.0945000407163833 0.
0.18706156781497538 0.10800004653300947 0.
0.2104442637918473 0.12150005234963566 0.
0.23382695976871923 0.13500005816626184 0.
0.2572096557455911 0.14850006398288804 0.
0.28059235172246305 0.16200006979951423 0.
0.303975047699335 0.1755000756161404 0.
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