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Minor cosmetic changes

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abussy 2023-12-12 14:44:46 +01:00 • committed by Augustin Bussy
parent 9f05a6a727
commit 530e040ba0
5 changed files with 28 additions and 7 deletions
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20
src/common/bibliography.F
View file

@ -90,7 +90,7 @@ MODULE bibliography
cp2kqs2020, Behler2007, Behler2011, Schran2020a, Schran2020b, &
Rycroft2009, Thomas2015, Brehm2018, Brehm2020, Shigeta2001, Heinecke2016, &
Brehm2021, Bussy2021a, Bussy2021b, Ditler2021, Ditler2022, Mattiat2019, Mattiat2022, &
Belleflamme2023, Knizia2013, Musaelian2023, Eriksen2020, Graml2023
Belleflamme2023, Knizia2013, Musaelian2023, Eriksen2020, Graml2023, Bussy2023
CONTAINS
@ -4701,6 +4701,24 @@ CONTAINS
"ER"), &
DOI="10.1063/5.0058124")
CALL add_reference(key=Bussy2023, ISI_record=s2a( &
"TI Sparse tensor based nuclear gradients for periodic Hartree-Fock ", &
" and low-scaling correlated wave function methods in the CP2K software ", &
" package: A massively parallel and GPU accelerated implementation.", &
"AU Bussy, Augustin", &
" Schuett, Ole", &
" Hutter, Juerg", &
"PY 2023", &
"SP 164109", &
"JF The Journal of Chemical Physics", &
"SO J. Chem. Phys.", &
"VL 158", &
"IS 16", &
"PB American Institute of Physics", &
"DI 10.1063/5.0144493 ", &
"ER"), &
DOI="10.1063/5.0144493")
CALL add_reference(key=Heinecke2016, ISI_record=s2a( &
"PT S", &
"AU Heinecke, A", &

5
src/hfx_types.F
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@ -19,7 +19,8 @@ MODULE hfx_types
USE basis_set_types, ONLY: get_gto_basis_set,&
gto_basis_set_p_type,&
gto_basis_set_type
USE bibliography, ONLY: cite_reference,&
USE bibliography, ONLY: bussy2023,&
cite_reference,&
guidon2008,&
guidon2009
USE cell_types, ONLY: cell_type,&
@ -1211,6 +1212,8 @@ CONTAINS
DIMENSION(:) :: basis_set_AO, basis_set_RI
TYPE(mp_cart_type) :: mp_comm_3d
CALL cite_reference(Bussy2023)
CALL timeset(routineN, handle)
! initialize libint

2
src/input_cp2k_dft.F
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@ -309,7 +309,7 @@ CONTAINS
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="AUTO_BASIS", &
description="Specify size of automatically generated auxiliary basis sets: "// &
description="Specify size of automatically generated auxiliary (RI) basis sets: "// &
"Options={small,medium,large,huge}", &
usage="AUTO_BASIS {basis_type} {basis_size}", &
type_of_var=char_t, repeats=.TRUE., n_var=-1, default_c_vals=(/"X", "X"/))

4
src/qs_environment.F
View file

@ -940,8 +940,6 @@ CONTAINS
basis_type="RI_AUX")
IF (.NOT. (ASSOCIATED(ri_aux_basis_set))) THEN
! RI_AUX basis set is not yet loaded
CALL cp_warn(__LOCATION__, "Automatic Generation of RI_AUX basis. "// &
"This is experimental code.")
! Generate a default basis
CALL create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, dft_control%auto_basis_ri_aux, basis_sort=sort_basis)
CALL add_basis_set_to_container(qs_kind%basis_sets, ri_aux_basis_set, "RI_AUX")
@ -959,8 +957,6 @@ CONTAINS
qs_kind => qs_kind_set(ikind)
CALL get_qs_kind(qs_kind, basis_Set=ri_xas_basis, basis_type="RI_XAS")
IF (.NOT. ASSOCIATED(ri_xas_basis)) THEN
CALL cp_warn(__LOCATION__, "Automatic Generation of RI_XAS basis. "// &
"This is experimental code.")
! Generate a default basis
CALL create_ri_aux_basis_set(ri_xas_basis, qs_kind, dft_control%auto_basis_ri_xas)
CALL add_basis_set_to_container(qs_kind%basis_sets, ri_xas_basis, "RI_XAS")

4
src/rpa_im_time_force_methods.F
View file

@ -18,6 +18,8 @@ MODULE rpa_im_time_force_methods
get_atomic_kind_set
USE basis_set_types, ONLY: gto_basis_set_p_type,&
gto_basis_set_type
USE bibliography, ONLY: Bussy2023,&
cite_reference
USE cell_types, ONLY: cell_type,&
pbc
USE core_ae, ONLY: build_core_ae
@ -241,6 +243,8 @@ CONTAINS
NULLIFY (dft_control, para_env, particle_set, qs_kind_set, dist_2d, nl_2c, blacs_env, matrix_s, &
rho, rho_ao, cell, qs_section, orb_basis, ri_basis, virial)
CALL cite_reference(Bussy2023)
CALL timeset(routineN, handle)
CALL get_qs_env(qs_env, natom=natom, nkind=nkind, dft_control=dft_control, para_env=para_env, &