From 530e040ba05ca310cc39e432881b679b4db1df4b Mon Sep 17 00:00:00 2001 From: abussy Date: Tue, 12 Dec 2023 14:44:46 +0100 Subject: [PATCH] Minor cosmetic changes --- src/common/bibliography.F | 20 +++++++++++++++++++- src/hfx_types.F | 5 ++++- src/input_cp2k_dft.F | 2 +- src/qs_environment.F | 4 ---- src/rpa_im_time_force_methods.F | 4 ++++ 5 files changed, 28 insertions(+), 7 deletions(-) diff --git a/src/common/bibliography.F b/src/common/bibliography.F index ee813c0664..bc1254546a 100644 --- a/src/common/bibliography.F +++ b/src/common/bibliography.F @@ -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", & diff --git a/src/hfx_types.F b/src/hfx_types.F index 96ecc599c1..3a7e8cc53e 100644 --- a/src/hfx_types.F +++ b/src/hfx_types.F @@ -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 diff --git a/src/input_cp2k_dft.F b/src/input_cp2k_dft.F index 36ae71ff12..71cce50041 100644 --- a/src/input_cp2k_dft.F +++ b/src/input_cp2k_dft.F @@ -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"/)) diff --git a/src/qs_environment.F b/src/qs_environment.F index af9eed9ac6..ffae4f7417 100644 --- a/src/qs_environment.F +++ b/src/qs_environment.F @@ -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") diff --git a/src/rpa_im_time_force_methods.F b/src/rpa_im_time_force_methods.F index 998b9c3917..fdc777bd62 100644 --- a/src/rpa_im_time_force_methods.F +++ b/src/rpa_im_time_force_methods.F @@ -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, &