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Added journal reference

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Augustin Bussy 2024-07-29 17:36:28 +02:00
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6
docs/methods/dft/hartree-fock/ri_kpoints.md
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@ -5,9 +5,9 @@ in a slightly different flavor. Hartree-Fock exchange (HFX) has two distinct RI
for [$\Gamma$-point calculations](./ri_gamma), and one for k-point sampling, which is covered on
this page.
The implementation for RI-HFXk (with k-point sampling) is described in
[doi:10.1063/5.0189659](https://doi.org/10.1063/5.0189659). All files necessary to run the examples
discussed below can be found [here](https://github.com/cp2k/cp2k-examples/tree/master/RI_HFX).
The implementation for RI-HFXk (with k-point sampling) is described in [](#Bussy2024). All files
necessary to run the examples discussed below can be found
[here](https://github.com/cp2k/cp2k-examples/tree/master/RI_HFX).
## Application domain

9
src/common/bibliography.F
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@ -91,7 +91,7 @@ MODULE bibliography
Rycroft2009, Thomas2015, Brehm2018, Brehm2020, Shigeta2001, Heinecke2016, &
Brehm2021, Bussy2021a, Bussy2021b, Ditler2021, Ditler2022, Mattiat2019, &
Mattiat2022, Belleflamme2023, Knizia2013, Musaelian2023, Eriksen2020, &
Bussy2023, Wang2018, Zeng2023, Graml2024, Solca2024, &
Bussy2023, Bussy2024, Wang2018, Zeng2023, Graml2024, Solca2024, &
Caldeweyher2017, Caldeweyher2019, Caldeweyher2020, Freeman1977, Gruneis2009, &
Stein2022, Stein2024, &
Blase2018, Blase2020, Bruneval2015, Golze2019, Gui2018, Jacquemin2017, Liu2020, &
@ -1673,6 +1673,13 @@ CONTAINS
source="J. Chem. Phys.", volume="158", issue="16", &
year=2023, doi="10.1063/5.0144493")
CALL add_reference(key=Bussy2024, &
authors=s2a("Bussy, Augustin", "Hutter, Juerg"), &
title="Efficient periodic resolution-of-the-identity Hartree–Fock exchange "// &
"method with k-point sampling and Gaussian basis sets", &
source="J. Chem. Phys.", volume="160", issue="6", &
year=2024, doi="10.1063/5.0189659")
CALL add_reference(key=Heinecke2016, &
authors=s2a("Heinecke, A", "Henry, G", "Hutchinson, M", "Pabst, H"), &
title="LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation", &

4
src/hfx_ri_kp.F
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@ -16,6 +16,8 @@ MODULE hfx_ri_kp
get_atomic_kind_set
USE basis_set_types, ONLY: get_gto_basis_set,&
gto_basis_set_p_type
USE bibliography, ONLY: Bussy2024,&
cite_reference
USE cell_types, ONLY: cell_type,&
pbc,&
real_to_scaled,&
@ -451,6 +453,8 @@ CONTAINS
NULLIFY (para_env, para_env_sub, blacs_env_sub, hfx_section, dbcsr_template)
CALL cite_reference(Bussy2024)
CALL timeset(routineN, handle)
CALL get_qs_env(qs_env, para_env=para_env, natom=natom)