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Add finite-volume Kubo transport property (E. Prodan) (#5209)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
This commit is contained in:
Dynamics of Condensed Matter
GitHub
parent
7f57f22fd5
commit
d43dca4c75
11 changed files with 983 additions and 1 deletions
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@ -627,6 +627,7 @@ list(
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qs_ks_types.F
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qs_ks_utils.F
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qs_ks_reference.F
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qs_kubo_transport.F
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qs_linres_atom_current.F
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qs_linres_current.F
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qs_linres_current_utils.F
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@ -94,7 +94,7 @@ MODULE bibliography
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VazdaCruz2021, Chen2025, Hernandez2025, Marek2025, Hehn2022, Hehn2024, Pasquier2025, &
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Hanasaki2025, Tan2025, Broyden1965, Johnson1988, Kerker1981, &
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FuHo1983, MethfesselPaxton1989, Marzari1999, dosSantos2023, Mermin1965, &
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Schreder2021, Schreder2024_1, Schreder2024_2
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KuhneHeskeProdan2020, Schreder2021, Schreder2024_1, Schreder2024_2
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CONTAINS
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@ -1660,6 +1660,12 @@ CONTAINS
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source="J. Chem. Phys.", volume="152", pages="194103", &
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year=2020, doi="10.1063/5.0007045", citation_key="Kühne2020")
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CALL add_reference(key=KuhneHeskeProdan2020, &
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authors=s2a("T. D. Kühne", "J. Heske", "E. Prodan"), &
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title="Disordered crystals from first principles. II: Transport coefficients", &
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source="Ann. Phys.", volume="421", pages="168290", &
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year=2020, doi="10.1016/j.aop.2020.168290", citation_key="Kühne2020a")
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CALL add_reference(key=Iannuzzi2026, &
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authors=s2a("M. Iannuzzi", "J. Wilhelm", "F. Stein", "A. Bussy", &
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"H. Elgabarty", "D. Golze", "A. Hehn", "M. Graml", &
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@ -17,6 +17,7 @@ MODULE input_cp2k_properties_dft
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Hernandez2025, &
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Iannuzzi2005, &
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Kondov2007, &
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KuhneHeskeProdan2020, &
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Luber2014, &
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Putrino2000, &
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Putrino2002, &
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@ -138,6 +139,10 @@ CONTAINS
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CALL section_add_subsection(section, subsection)
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CALL section_release(subsection)
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CALL create_kubo_transport_section(subsection)
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CALL section_add_subsection(section, subsection)
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CALL section_release(subsection)
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CALL create_bandstructure_section(subsection)
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CALL section_add_subsection(section, subsection)
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CALL section_release(subsection)
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@ -148,6 +153,90 @@ CONTAINS
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END SUBROUTINE create_properties_section
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! **************************************************************************************************
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!> \brief creates the input structure used to activate finite-volume Kubo transport
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! **************************************************************************************************
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SUBROUTINE create_kubo_transport_section(section)
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TYPE(section_type), POINTER :: section
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TYPE(keyword_type), POINTER :: keyword
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CPASSERT(.NOT. ASSOCIATED(section))
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NULLIFY (keyword)
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CALL section_create(section, __LOCATION__, name="KUBO_TRANSPORT", &
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description="Finite-volume Kubo-Greenwood transport coefficients from the "// &
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"converged Quickstep Hamiltonian, overlap matrix, and atomic geometry.", &
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n_keywords=8, n_subsections=0, repeats=.FALSE., &
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citations=[KuhneHeskeProdan2020])
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CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
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description="Controls the activation of the Kubo transport calculation.", &
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default_l_val=.FALSE., &
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lone_keyword_l_val=.TRUE.)
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CALL section_add_keyword(section, keyword)
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CALL keyword_release(keyword)
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CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
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description="Transport algorithm. DIAGONALIZATION evaluates the finite-volume "// &
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"Kubo-Greenwood expression from the explicit spectrum. TD and CHEBYSHEV are "// &
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"reserved for future diagonalization-free implementations.", &
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usage="METHOD DIAGONALIZATION", &
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n_var=1, type_of_var=char_t, default_c_val="DIAGONALIZATION")
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CALL section_add_keyword(section, keyword)
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CALL keyword_release(keyword)
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CALL keyword_create(keyword, __LOCATION__, name="TEMPERATURE", &
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description="Electronic temperature used in the Fermi operator.", &
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usage="TEMPERATURE 1.0", &
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default_r_val=cp_unit_to_cp2k(value=1.0_dp, unit_str="K"), &
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n_var=1, type_of_var=real_t, unit_str="K")
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CALL section_add_keyword(section, keyword)
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CALL keyword_release(keyword)
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CALL keyword_create(keyword, __LOCATION__, name="DISSIPATION", &
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description="Dissipation/broadening parameter in the finite-temperature "// &
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"Kubo formula.", &
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usage="DISSIPATION 300.0", &
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default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
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n_var=1, type_of_var=real_t, unit_str="K")
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CALL section_add_keyword(section, keyword)
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CALL keyword_release(keyword)
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CALL keyword_create(keyword, __LOCATION__, name="ENERGY_RANGE", &
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description="Absolute chemical-potential range. The default 0 0 uses the "// &
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"full eigenvalue range of the finite-volume Hamiltonian.", &
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usage="ENERGY_RANGE -0.5 0.5", &
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default_r_vals=[0.0_dp, 0.0_dp], n_var=2, type_of_var=real_t, &
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unit_str="hartree")
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CALL section_add_keyword(section, keyword)
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CALL keyword_release(keyword)
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CALL keyword_create(keyword, __LOCATION__, name="NEUTRAL_MU", &
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description="Optional fixed neutral chemical potential. If omitted, the "// &
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"neutral point is found from the eigenvalue spectrum and total electron count.", &
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usage="NEUTRAL_MU 0.245467619658419", &
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n_var=1, type_of_var=real_t, unit_str="hartree")
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CALL section_add_keyword(section, keyword)
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CALL keyword_release(keyword)
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CALL keyword_create(keyword, __LOCATION__, name="N_MU", &
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description="Number of chemical-potential grid points.", &
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usage="N_MU 200", &
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default_i_val=200, n_var=1, type_of_var=integer_t)
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CALL section_add_keyword(section, keyword)
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CALL keyword_release(keyword)
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CALL keyword_create(keyword, __LOCATION__, name="NEUTRAL_GRID", &
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description="Number of grid points used to locate the neutral chemical potential.", &
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usage="NEUTRAL_GRID 10000", &
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default_i_val=10000, n_var=1, type_of_var=integer_t)
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CALL section_add_keyword(section, keyword)
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CALL keyword_release(keyword)
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END SUBROUTINE create_kubo_transport_section
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! **************************************************************************************************
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!> \brief creates the input structure used to activate
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!> a resonant inelastic xray scattering (RIXS) calculation
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687
src/qs_kubo_transport.F
Normal file
687
src/qs_kubo_transport.F
Normal file
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@ -0,0 +1,687 @@
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!--------------------------------------------------------------------------------------------------!
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! CP2K: A general program to perform molecular dynamics simulations !
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! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
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! !
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! SPDX-License-Identifier: GPL-2.0-or-later !
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!--------------------------------------------------------------------------------------------------!
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! **************************************************************************************************
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!> \brief Finite-volume Kubo-Greenwood transport from converged Quickstep matrices.
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! **************************************************************************************************
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MODULE qs_kubo_transport
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USE bibliography, ONLY: KuhneHeskeProdan2020,&
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cite_reference
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USE cell_types, ONLY: cell_type,&
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pbc
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USE cp_blacs_env, ONLY: cp_blacs_env_type
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USE cp_dbcsr_api, ONLY: dbcsr_get_info,&
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dbcsr_p_type,&
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dbcsr_type
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USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm
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USE cp_fm_struct, ONLY: cp_fm_struct_create,&
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cp_fm_struct_release,&
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cp_fm_struct_type
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USE cp_fm_types, ONLY: cp_fm_create,&
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cp_fm_get_submatrix,&
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cp_fm_release,&
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cp_fm_type
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USE cp_log_handling, ONLY: cp_get_default_logger,&
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cp_logger_get_default_io_unit,&
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cp_logger_type
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USE input_section_types, ONLY: section_vals_get_subs_vals,&
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section_vals_type,&
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section_vals_val_get
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USE kinds, ONLY: dp
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USE mathconstants, ONLY: pi
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USE message_passing, ONLY: mp_para_env_type
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USE particle_types, ONLY: particle_type
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USE physcon, ONLY: a_bohr,&
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angstrom,&
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e_charge,&
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evolt,&
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h_bar,&
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kelvin
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USE qs_environment_types, ONLY: get_qs_env,&
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qs_environment_type
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USE qs_mo_types, ONLY: get_mo_set,&
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mo_set_type
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USE string_utilities, ONLY: uppercase
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#include "./base/base_uses.f90"
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IMPLICIT NONE
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PRIVATE
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CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_kubo_transport'
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PUBLIC :: qs_scf_post_kubo_transport
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CONTAINS
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! **************************************************************************************************
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!> \brief Compute and print the finite-volume Kubo-Greenwood conductivity tensor.
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!> \param qs_env Quickstep environment
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! **************************************************************************************************
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SUBROUTINE qs_scf_post_kubo_transport(qs_env)
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TYPE(qs_environment_type), POINTER :: qs_env
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CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_kubo_transport'
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CHARACTER(LEN=32) :: method
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INTEGER :: handle, imu, ispin, nao, natom, &
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nelectron_total, neutral_grid, nmu, &
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nspins, output_unit
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INTEGER, ALLOCATABLE, DIMENSION(:) :: ao_atom
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INTEGER, DIMENSION(:), POINTER :: row_blk_sizes
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LOGICAL :: allow_mo_reuse, do_kpoints, kubo_active, &
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neutral_mu_explicit, ot_active
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LOGICAL, ALLOCATABLE, DIMENSION(:) :: reused_mos
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REAL(KIND=dp) :: density_factor, dissipation, emax, emin, &
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mu, mu0, mu_step, ne, nh, sigma_iso, &
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temperature, volume, volume_m3
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REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: maxocc
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REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: eig, s_dense
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REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :, :) :: dHH
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REAL(KIND=dp), DIMENSION(3, 3) :: sigma
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REAL(KIND=dp), DIMENSION(:), POINTER :: energy_range
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TYPE(cell_type), POINTER :: cell
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TYPE(cp_blacs_env_type), POINTER :: blacs_env
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TYPE(cp_logger_type), POINTER :: logger
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TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
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TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
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TYPE(mp_para_env_type), POINTER :: para_env
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TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
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TYPE(section_vals_type), POINTER :: input_section, kubo_section, ot_section
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CALL timeset(routineN, handle)
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NULLIFY (blacs_env, cell, energy_range, input_section, kubo_section, logger, matrix_ks, matrix_s, &
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mos, ot_section, para_env, particle_set, row_blk_sizes)
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CALL get_qs_env(qs_env, input=input_section)
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kubo_section => section_vals_get_subs_vals(input_section, "PROPERTIES%KUBO_TRANSPORT")
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CALL section_vals_val_get(kubo_section, "_SECTION_PARAMETERS_", l_val=kubo_active)
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IF (.NOT. kubo_active) THEN
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CALL timestop(handle)
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RETURN
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END IF
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CALL cite_reference(KuhneHeskeProdan2020)
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CALL section_vals_val_get(kubo_section, "METHOD", c_val=method)
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CALL uppercase(method)
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SELECT CASE (TRIM(method))
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CASE ("DIAGONALIZATION")
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CASE ("TD", "CHEBYSHEV")
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CPABORT("KUBO_TRANSPORT METHOD "//TRIM(method)//" is reserved but not implemented yet.")
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CASE DEFAULT
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CPABORT("Unknown KUBO_TRANSPORT METHOD: "//TRIM(method))
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END SELECT
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ot_section => section_vals_get_subs_vals(input_section, "DFT%SCF%OT")
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CALL section_vals_val_get(ot_section, "_SECTION_PARAMETERS_", l_val=ot_active)
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allow_mo_reuse = .NOT. ot_active
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CALL get_qs_env(qs_env, blacs_env=blacs_env, cell=cell, do_kpoints=do_kpoints, &
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matrix_ks=matrix_ks, matrix_s=matrix_s, mos=mos, natom=natom, &
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nelectron_total=nelectron_total, para_env=para_env, particle_set=particle_set)
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IF (do_kpoints) CPABORT("KUBO_TRANSPORT currently expects a finite Gamma-point supercell.")
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CPASSERT(ASSOCIATED(matrix_s))
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CPASSERT(ASSOCIATED(matrix_ks))
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CPASSERT(ASSOCIATED(cell))
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CPASSERT(ASSOCIATED(particle_set))
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CALL section_vals_val_get(kubo_section, "TEMPERATURE", r_val=temperature)
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CALL section_vals_val_get(kubo_section, "DISSIPATION", r_val=dissipation)
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CALL section_vals_val_get(kubo_section, "ENERGY_RANGE", r_vals=energy_range)
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CALL section_vals_val_get(kubo_section, "NEUTRAL_MU", explicit=neutral_mu_explicit)
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IF (neutral_mu_explicit) CALL section_vals_val_get(kubo_section, "NEUTRAL_MU", r_val=mu0)
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CALL section_vals_val_get(kubo_section, "N_MU", i_val=nmu)
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CALL section_vals_val_get(kubo_section, "NEUTRAL_GRID", i_val=neutral_grid)
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IF (temperature <= 0.0_dp) CPABORT("KUBO_TRANSPORT TEMPERATURE must be positive.")
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IF (dissipation <= 0.0_dp) CPABORT("KUBO_TRANSPORT DISSIPATION must be positive.")
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IF (nmu < 1) CPABORT("KUBO_TRANSPORT N_MU must be at least one.")
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IF (neutral_grid < 10) CPABORT("KUBO_TRANSPORT NEUTRAL_GRID must be at least ten.")
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nspins = SIZE(matrix_ks)
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CALL dbcsr_get_info(matrix_s(1)%matrix, nfullrows_total=nao, row_blk_size=row_blk_sizes)
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CALL build_ao_atom_map(row_blk_sizes, natom, ao_atom)
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CALL dbcsr_to_dense(matrix_s(1)%matrix, blacs_env, para_env, s_dense)
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ALLOCATE (eig(nao, nspins), dHH(nao, nao, 3, nspins), maxocc(nspins), reused_mos(nspins))
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DO ispin = 1, nspins
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maxocc(ispin) = mos(ispin)%maxocc
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CALL setup_spin_transport(matrix_ks(ispin)%matrix, s_dense, blacs_env, para_env, &
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particle_set, cell, ao_atom, mos(ispin), allow_mo_reuse, &
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eig(:, ispin), dHH(:, :, :, ispin), reused_mos(ispin))
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END DO
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emin = MINVAL(eig)
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emax = MAXVAL(eig)
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IF (.NOT. neutral_mu_explicit) THEN
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CALL find_neutral_mu(eig, maxocc, temperature, REAL(nelectron_total, KIND=dp), neutral_grid, &
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emin, emax, mu0)
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END IF
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IF (energy_range(1) < energy_range(2)) THEN
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emin = energy_range(1)
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emax = energy_range(2)
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END IF
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volume = cell%deth
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volume_m3 = volume*a_bohr**3
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density_factor = 1.0_dp/volume_m3
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logger => cp_get_default_logger()
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output_unit = cp_logger_get_default_io_unit(logger)
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IF (output_unit > 0) THEN
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WRITE (output_unit, '(/,T2,A)') "Kubo-Greenwood finite-volume transport"
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WRITE (output_unit, '(T3,A,T38,A)') "Method:", TRIM(method)
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IF (ALL(reused_mos)) THEN
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WRITE (output_unit, '(T3,A,T38,A)') "Eigensystem source:", "CP2K canonical MOs"
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ELSEIF (ANY(reused_mos)) THEN
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WRITE (output_unit, '(T3,A,T38,A)') "Eigensystem source:", "mixed canonical/internal"
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ELSE
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WRITE (output_unit, '(T3,A,T38,A)') "Eigensystem source:", "internal diagonalization"
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END IF
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WRITE (output_unit, '(T3,A,T38,I12)') "Number of atoms:", natom
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WRITE (output_unit, '(T3,A,T38,I12)') "Number of AO functions:", nao
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WRITE (output_unit, '(T3,A,T38,F12.4)') "Temperature [K]:", temperature*kelvin
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WRITE (output_unit, '(T3,A,T38,F12.4)') "Dissipation [K]:", dissipation*kelvin
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WRITE (output_unit, '(T3,A,T38,F12.6)') "Dissipation [eV]:", dissipation*evolt
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WRITE (output_unit, '(T3,A,T38,F12.6)') "Neutral chemical potential [eV]:", mu0*evolt
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WRITE (output_unit, '(/,T3,A)') "mu[Ha] mu-mu0[eV] Ne[m^-3] Nh[m^-3] "// &
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"sigma_iso[S/cm] sigma_xx[S/m] sigma_xy[S/m] sigma_xz[S/m] sigma_yx[S/m] "// &
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"sigma_yy[S/m] sigma_yz[S/m] sigma_zx[S/m] sigma_zy[S/m] sigma_zz[S/m]"
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END IF
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IF (nmu == 1) THEN
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mu_step = 0.0_dp
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ELSE
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mu_step = (emax - emin)/REAL(nmu - 1, KIND=dp)
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END IF
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DO imu = 1, nmu
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mu = emin + REAL(imu - 1, KIND=dp)*mu_step
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CALL electron_hole_density(eig, maxocc, mu, mu0, temperature, ne, nh)
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CALL conductivity_at_mu(eig, dHH, maxocc, mu, temperature, dissipation, volume, sigma)
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IF (output_unit > 0) THEN
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sigma_iso = (sigma(1, 1) + sigma(2, 2) + sigma(3, 3))/3.0_dp*1.0E8_dp
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WRITE (output_unit, '(T3,F12.6,F14.6,2ES16.7,10ES17.8)') mu, (mu - mu0)*evolt, &
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ne*density_factor, nh*density_factor, &
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sigma_iso, &
|
||||
sigma(1, 1)*1.0E10_dp, sigma(1, 2)*1.0E10_dp, sigma(1, 3)*1.0E10_dp, &
|
||||
sigma(2, 1)*1.0E10_dp, sigma(2, 2)*1.0E10_dp, sigma(2, 3)*1.0E10_dp, &
|
||||
sigma(3, 1)*1.0E10_dp, sigma(3, 2)*1.0E10_dp, sigma(3, 3)*1.0E10_dp
|
||||
WRITE (output_unit, '(T3,A,1X,ES17.8)') "KUBO_TRANSPORT| sigma_iso[S/cm]", sigma_iso
|
||||
END IF
|
||||
END DO
|
||||
|
||||
DEALLOCATE (ao_atom, dHH, eig, maxocc, reused_mos, s_dense)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
END SUBROUTINE qs_scf_post_kubo_transport
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Build a global AO -> atom map from DBCSR atomic block sizes.
|
||||
!> \param row_blk_sizes ...
|
||||
!> \param natom ...
|
||||
!> \param ao_atom ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE build_ao_atom_map(row_blk_sizes, natom, ao_atom)
|
||||
INTEGER, DIMENSION(:), INTENT(IN) :: row_blk_sizes
|
||||
INTEGER, INTENT(IN) :: natom
|
||||
INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(OUT) :: ao_atom
|
||||
|
||||
INTEGER :: iao, iatom, nao, u
|
||||
|
||||
nao = SUM(row_blk_sizes(1:natom))
|
||||
ALLOCATE (ao_atom(nao))
|
||||
iao = 0
|
||||
DO iatom = 1, natom
|
||||
DO u = 1, row_blk_sizes(iatom)
|
||||
iao = iao + 1
|
||||
ao_atom(iao) = iatom
|
||||
END DO
|
||||
END DO
|
||||
|
||||
END SUBROUTINE build_ao_atom_map
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Copy a DBCSR matrix to a replicated dense matrix.
|
||||
!> \param matrix ...
|
||||
!> \param blacs_env ...
|
||||
!> \param para_env ...
|
||||
!> \param dense ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE dbcsr_to_dense(matrix, blacs_env, para_env, dense)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
TYPE(cp_blacs_env_type), POINTER :: blacs_env
|
||||
TYPE(mp_para_env_type), POINTER :: para_env
|
||||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :), &
|
||||
INTENT(OUT) :: dense
|
||||
|
||||
INTEGER :: ncol, nrow
|
||||
TYPE(cp_fm_struct_type), POINTER :: fm_struct
|
||||
TYPE(cp_fm_type) :: fm
|
||||
|
||||
NULLIFY (fm_struct)
|
||||
|
||||
CALL dbcsr_get_info(matrix, nfullrows_total=nrow, nfullcols_total=ncol)
|
||||
ALLOCATE (dense(nrow, ncol))
|
||||
CALL cp_fm_struct_create(fm_struct, context=blacs_env, para_env=para_env, &
|
||||
nrow_global=nrow, ncol_global=ncol)
|
||||
CALL cp_fm_create(fm, fm_struct)
|
||||
CALL copy_dbcsr_to_fm(matrix, fm)
|
||||
CALL cp_fm_get_submatrix(fm, dense, n_rows=nrow, n_cols=ncol)
|
||||
CALL cp_fm_release(fm)
|
||||
CALL cp_fm_struct_release(fm_struct)
|
||||
|
||||
END SUBROUTINE dbcsr_to_dense
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Prepare eigenvalues and the transformed [X,H] matrices for one spin channel.
|
||||
!> \param ks_matrix ...
|
||||
!> \param s_dense ...
|
||||
!> \param blacs_env ...
|
||||
!> \param para_env ...
|
||||
!> \param particle_set ...
|
||||
!> \param cell ...
|
||||
!> \param ao_atom ...
|
||||
!> \param mo_set ...
|
||||
!> \param allow_mo_reuse ...
|
||||
!> \param eig ...
|
||||
!> \param dHH ...
|
||||
!> \param reused_mos ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE setup_spin_transport(ks_matrix, s_dense, blacs_env, para_env, particle_set, cell, &
|
||||
ao_atom, mo_set, allow_mo_reuse, eig, dHH, reused_mos)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: ks_matrix
|
||||
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: s_dense
|
||||
TYPE(cp_blacs_env_type), POINTER :: blacs_env
|
||||
TYPE(mp_para_env_type), POINTER :: para_env
|
||||
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
|
||||
TYPE(cell_type), POINTER :: cell
|
||||
INTEGER, DIMENSION(:), INTENT(IN) :: ao_atom
|
||||
TYPE(mo_set_type), INTENT(IN) :: mo_set
|
||||
LOGICAL, INTENT(IN) :: allow_mo_reuse
|
||||
REAL(KIND=dp), DIMENSION(:), INTENT(OUT) :: eig
|
||||
REAL(KIND=dp), DIMENSION(:, :, :), INTENT(OUT) :: dHH
|
||||
LOGICAL, INTENT(OUT) :: reused_mos
|
||||
|
||||
INTEGER :: idir, mo_nao, nao, nmo
|
||||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: coeff_dense, gmat, h_dense, horth, op, &
|
||||
op_orth, uvec, work
|
||||
REAL(KIND=dp), DIMENSION(:), POINTER :: mo_eigenvalues
|
||||
TYPE(cp_fm_type), POINTER :: mo_coeff
|
||||
|
||||
NULLIFY (mo_coeff, mo_eigenvalues)
|
||||
nao = SIZE(s_dense, 1)
|
||||
reused_mos = .FALSE.
|
||||
|
||||
CALL dbcsr_to_dense(ks_matrix, blacs_env, para_env, h_dense)
|
||||
ALLOCATE (op(nao, nao), work(nao, nao))
|
||||
|
||||
IF (allow_mo_reuse) THEN
|
||||
CALL get_mo_set(mo_set=mo_set, nao=mo_nao, nmo=nmo, eigenvalues=mo_eigenvalues, &
|
||||
mo_coeff=mo_coeff)
|
||||
reused_mos = mo_nao == nao .AND. nmo >= nao .AND. ASSOCIATED(mo_eigenvalues) .AND. &
|
||||
ASSOCIATED(mo_coeff)
|
||||
IF (reused_mos) reused_mos = SIZE(mo_eigenvalues) >= nao
|
||||
END IF
|
||||
|
||||
IF (reused_mos) THEN
|
||||
ALLOCATE (coeff_dense(nao, nao))
|
||||
eig(:) = mo_eigenvalues(1:nao)
|
||||
CALL cp_fm_get_submatrix(mo_coeff, coeff_dense, n_rows=nao, n_cols=nao)
|
||||
DO idir = 1, 3
|
||||
CALL build_commutator_kernel(h_dense, particle_set, cell, ao_atom, idir, op)
|
||||
CALL transform_to_eigenbasis(op, coeff_dense, dHH(:, :, idir), work)
|
||||
END DO
|
||||
DEALLOCATE (coeff_dense)
|
||||
ELSE
|
||||
ALLOCATE (gmat(nao, nao), horth(nao, nao), op_orth(nao, nao), uvec(nao, nao))
|
||||
CALL inverse_sqrt_symmetric(s_dense, gmat)
|
||||
|
||||
work(:, :) = MATMUL(h_dense, gmat)
|
||||
horth(:, :) = MATMUL(gmat, work)
|
||||
CALL symmetrize(horth)
|
||||
|
||||
uvec(:, :) = horth
|
||||
CALL diagonalize_symmetric(uvec, eig)
|
||||
|
||||
DO idir = 1, 3
|
||||
CALL build_commutator_kernel(h_dense, particle_set, cell, ao_atom, idir, op)
|
||||
work(:, :) = MATMUL(op, gmat)
|
||||
op_orth(:, :) = MATMUL(gmat, work)
|
||||
CALL transform_to_eigenbasis(op_orth, uvec, dHH(:, :, idir), work)
|
||||
END DO
|
||||
DEALLOCATE (gmat, horth, op_orth, uvec)
|
||||
END IF
|
||||
|
||||
DEALLOCATE (h_dense, op, work)
|
||||
|
||||
END SUBROUTINE setup_spin_transport
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Symmetric inverse square root via dense diagonalization.
|
||||
!> \param matrix ...
|
||||
!> \param inverse_sqrt ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE inverse_sqrt_symmetric(matrix, inverse_sqrt)
|
||||
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: matrix
|
||||
REAL(KIND=dp), DIMENSION(:, :), INTENT(OUT) :: inverse_sqrt
|
||||
|
||||
INTEGER :: i, info, lwork, n
|
||||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eig, work
|
||||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: scaled, vectors
|
||||
|
||||
n = SIZE(matrix, 1)
|
||||
lwork = MAX(1, 8*n)
|
||||
ALLOCATE (eig(n), scaled(n, n), vectors(n, n), work(lwork))
|
||||
|
||||
vectors(:, :) = matrix
|
||||
CALL dsyev("V", "L", n, vectors, n, eig, work, lwork, info)
|
||||
IF (info /= 0) CPABORT("Diagonalization of the overlap matrix failed.")
|
||||
IF (MINVAL(eig) <= 0.0_dp) CPABORT("Overlap matrix is not positive definite.")
|
||||
|
||||
scaled(:, :) = vectors
|
||||
DO i = 1, n
|
||||
scaled(:, i) = scaled(:, i)/SQRT(eig(i))
|
||||
END DO
|
||||
CALL dgemm("N", "T", n, n, n, 1.0_dp, scaled, n, vectors, n, 0.0_dp, inverse_sqrt, n)
|
||||
|
||||
DEALLOCATE (eig, scaled, vectors, work)
|
||||
|
||||
END SUBROUTINE inverse_sqrt_symmetric
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Dense symmetric diagonalization.
|
||||
!> \param matrix ...
|
||||
!> \param eig ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE diagonalize_symmetric(matrix, eig)
|
||||
REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: matrix
|
||||
REAL(KIND=dp), DIMENSION(:), INTENT(OUT) :: eig
|
||||
|
||||
INTEGER :: info, lwork, n
|
||||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: work
|
||||
|
||||
n = SIZE(matrix, 1)
|
||||
lwork = MAX(1, 8*n)
|
||||
ALLOCATE (work(lwork))
|
||||
CALL dsyev("V", "L", n, matrix, n, eig, work, lwork, info)
|
||||
IF (info /= 0) CPABORT("Diagonalization of the orthogonalized KS matrix failed.")
|
||||
DEALLOCATE (work)
|
||||
|
||||
END SUBROUTINE diagonalize_symmetric
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Enforce exact symmetry after dense products.
|
||||
!> \param matrix ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE symmetrize(matrix)
|
||||
REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: matrix
|
||||
|
||||
INTEGER :: i, j, n
|
||||
REAL(KIND=dp) :: value
|
||||
|
||||
n = SIZE(matrix, 1)
|
||||
DO j = 1, n
|
||||
DO i = j + 1, n
|
||||
value = 0.5_dp*(matrix(i, j) + matrix(j, i))
|
||||
matrix(i, j) = value
|
||||
matrix(j, i) = value
|
||||
END DO
|
||||
END DO
|
||||
|
||||
END SUBROUTINE symmetrize
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Build element-wise kernel (r_col-r_row)_idir * matrix(row,col).
|
||||
!> \param matrix ...
|
||||
!> \param particle_set ...
|
||||
!> \param cell ...
|
||||
!> \param ao_atom ...
|
||||
!> \param idir ...
|
||||
!> \param op ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE build_commutator_kernel(matrix, particle_set, cell, ao_atom, idir, op)
|
||||
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: matrix
|
||||
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
|
||||
TYPE(cell_type), POINTER :: cell
|
||||
INTEGER, DIMENSION(:), INTENT(IN) :: ao_atom
|
||||
INTEGER, INTENT(IN) :: idir
|
||||
REAL(KIND=dp), DIMENSION(:, :), INTENT(OUT) :: op
|
||||
|
||||
INTEGER :: i, j, n
|
||||
REAL(KIND=dp), DIMENSION(3) :: dr
|
||||
|
||||
n = SIZE(matrix, 1)
|
||||
DO j = 1, n
|
||||
DO i = 1, n
|
||||
dr(:) = pbc(particle_set(ao_atom(j))%r(:) - particle_set(ao_atom(i))%r(:), cell)
|
||||
op(i, j) = dr(idir)*matrix(i, j)
|
||||
END DO
|
||||
END DO
|
||||
|
||||
END SUBROUTINE build_commutator_kernel
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Transform an AO matrix to the eigenvector basis.
|
||||
!> \param op ...
|
||||
!> \param uvec ...
|
||||
!> \param transformed ...
|
||||
!> \param work ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE transform_to_eigenbasis(op, uvec, transformed, work)
|
||||
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: op, uvec
|
||||
REAL(KIND=dp), DIMENSION(:, :), INTENT(OUT) :: transformed
|
||||
REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: work
|
||||
|
||||
INTEGER :: n
|
||||
|
||||
n = SIZE(op, 1)
|
||||
CALL dgemm("N", "N", n, n, n, 1.0_dp, op, n, uvec, n, 0.0_dp, work, n)
|
||||
CALL dgemm("T", "N", n, n, n, 1.0_dp, uvec, n, work, n, 0.0_dp, transformed, n)
|
||||
|
||||
END SUBROUTINE transform_to_eigenbasis
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Fermi occupation with overflow protection.
|
||||
!> \param eig ...
|
||||
!> \param mu ...
|
||||
!> \param kT ...
|
||||
!> \param maxocc ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION fermi_occ(eig, mu, kT, maxocc) RESULT(occ)
|
||||
REAL(KIND=dp), INTENT(IN) :: eig, mu, kT, maxocc
|
||||
REAL(KIND=dp) :: occ
|
||||
|
||||
REAL(KIND=dp) :: x
|
||||
|
||||
x = (eig - mu)/kT
|
||||
IF (x > 80.0_dp) THEN
|
||||
occ = 0.0_dp
|
||||
ELSEIF (x < -80.0_dp) THEN
|
||||
occ = maxocc
|
||||
ELSE
|
||||
occ = maxocc/(1.0_dp + EXP(x))
|
||||
END IF
|
||||
|
||||
END FUNCTION fermi_occ
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Fermi vacancy below the neutral point.
|
||||
!> \param eig ...
|
||||
!> \param mu ...
|
||||
!> \param kT ...
|
||||
!> \param maxocc ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION fermi_hole(eig, mu, kT, maxocc) RESULT(hole)
|
||||
REAL(KIND=dp), INTENT(IN) :: eig, mu, kT, maxocc
|
||||
REAL(KIND=dp) :: hole
|
||||
|
||||
hole = maxocc - fermi_occ(eig, mu, kT, maxocc)
|
||||
|
||||
END FUNCTION fermi_hole
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Total electron count at a chemical potential.
|
||||
!> \param eig ...
|
||||
!> \param maxocc ...
|
||||
!> \param mu ...
|
||||
!> \param kT ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION electron_count(eig, maxocc, mu, kT) RESULT(count)
|
||||
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: eig
|
||||
REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: maxocc
|
||||
REAL(KIND=dp), INTENT(IN) :: mu, kT
|
||||
REAL(KIND=dp) :: count
|
||||
|
||||
INTEGER :: ispin, n
|
||||
|
||||
count = 0.0_dp
|
||||
DO ispin = 1, SIZE(eig, 2)
|
||||
DO n = 1, SIZE(eig, 1)
|
||||
count = count + fermi_occ(eig(n, ispin), mu, kT, maxocc(ispin))
|
||||
END DO
|
||||
END DO
|
||||
|
||||
END FUNCTION electron_count
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Determine the neutral chemical potential using the legacy two-step definition.
|
||||
!> \param eig ...
|
||||
!> \param maxocc ...
|
||||
!> \param kT ...
|
||||
!> \param neutral_electrons ...
|
||||
!> \param neutral_grid ...
|
||||
!> \param emin ...
|
||||
!> \param emax ...
|
||||
!> \param mu0 ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE find_neutral_mu(eig, maxocc, kT, neutral_electrons, neutral_grid, emin, emax, mu0)
|
||||
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: eig
|
||||
REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: maxocc
|
||||
REAL(KIND=dp), INTENT(IN) :: kT, neutral_electrons
|
||||
INTEGER, INTENT(IN) :: neutral_grid
|
||||
REAL(KIND=dp), INTENT(IN) :: emin, emax
|
||||
REAL(KIND=dp), INTENT(OUT) :: mu0
|
||||
|
||||
INTEGER :: i
|
||||
REAL(KIND=dp) :: best, count, mu, mup, ne, nh, &
|
||||
previous_count
|
||||
|
||||
mup = 0.5_dp*(emin + emax)
|
||||
previous_count = electron_count(eig, maxocc, emin, kT)
|
||||
DO i = 1, neutral_grid
|
||||
mu = emin + (emax - emin)*REAL(i, KIND=dp)/REAL(neutral_grid, KIND=dp)
|
||||
count = electron_count(eig, maxocc, mu, kT)
|
||||
IF ((count - neutral_electrons)*(previous_count - neutral_electrons) <= 0.0_dp) mup = mu
|
||||
previous_count = count
|
||||
END DO
|
||||
|
||||
mu0 = mup
|
||||
best = HUGE(1.0_dp)
|
||||
DO i = 1, neutral_grid
|
||||
mu = emin + (emax - emin)*REAL(i, KIND=dp)/REAL(neutral_grid, KIND=dp)
|
||||
CALL electron_hole_density(eig, maxocc, mu, mup, kT, ne, nh)
|
||||
IF (ABS(nh - ne) <= best) THEN
|
||||
mu0 = mu
|
||||
best = ABS(nh - ne)
|
||||
END IF
|
||||
END DO
|
||||
|
||||
END SUBROUTINE find_neutral_mu
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Electron and hole counts relative to a neutral point.
|
||||
!> \param eig ...
|
||||
!> \param maxocc ...
|
||||
!> \param mu ...
|
||||
!> \param mu0 ...
|
||||
!> \param kT ...
|
||||
!> \param ne ...
|
||||
!> \param nh ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE electron_hole_density(eig, maxocc, mu, mu0, kT, ne, nh)
|
||||
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: eig
|
||||
REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: maxocc
|
||||
REAL(KIND=dp), INTENT(IN) :: mu, mu0, kT
|
||||
REAL(KIND=dp), INTENT(OUT) :: ne, nh
|
||||
|
||||
INTEGER :: ispin, n
|
||||
|
||||
ne = 0.0_dp
|
||||
nh = 0.0_dp
|
||||
DO ispin = 1, SIZE(eig, 2)
|
||||
DO n = 1, SIZE(eig, 1)
|
||||
IF (eig(n, ispin) <= mu0) nh = nh + fermi_hole(eig(n, ispin), mu, kT, maxocc(ispin))
|
||||
IF (eig(n, ispin) >= mu0) ne = ne + fermi_occ(eig(n, ispin), mu, kT, maxocc(ispin))
|
||||
END DO
|
||||
END DO
|
||||
|
||||
END SUBROUTINE electron_hole_density
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Conductivity tensor at one chemical potential.
|
||||
!> \param eig ...
|
||||
!> \param dHH ...
|
||||
!> \param maxocc ...
|
||||
!> \param mu ...
|
||||
!> \param kT ...
|
||||
!> \param dissipation ...
|
||||
!> \param volume ...
|
||||
!> \param sigma ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE conductivity_at_mu(eig, dHH, maxocc, mu, kT, dissipation, volume, sigma)
|
||||
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: eig
|
||||
REAL(KIND=dp), DIMENSION(:, :, :, :), INTENT(IN) :: dHH
|
||||
REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: maxocc
|
||||
REAL(KIND=dp), INTENT(IN) :: mu, kT, dissipation, volume
|
||||
REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT) :: sigma
|
||||
|
||||
INTEGER :: idir, ispin, jdir, m, n, nao
|
||||
REAL(KIND=dp) :: delta, eps, factor, g0
|
||||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: occ
|
||||
|
||||
nao = SIZE(eig, 1)
|
||||
eps = 1.0E-12_dp
|
||||
g0 = e_charge**2/(pi*h_bar)
|
||||
sigma = 0.0_dp
|
||||
|
||||
ALLOCATE (occ(nao))
|
||||
|
||||
DO ispin = 1, SIZE(eig, 2)
|
||||
DO n = 1, nao
|
||||
occ(n) = fermi_occ(eig(n, ispin), mu, kT, maxocc(ispin))
|
||||
END DO
|
||||
|
||||
DO idir = 1, 3
|
||||
DO jdir = 1, 3
|
||||
DO n = 1, nao
|
||||
DO m = 1, nao
|
||||
delta = eig(n, ispin) - eig(m, ispin)
|
||||
factor = (occ(n) - occ(m))/(delta + eps)*dissipation/(dissipation**2 + delta**2)
|
||||
sigma(jdir, idir) = sigma(jdir, idir) + &
|
||||
dHH(m, n, jdir, ispin)*dHH(n, m, idir, ispin)*factor
|
||||
END DO
|
||||
END DO
|
||||
END DO
|
||||
END DO
|
||||
END DO
|
||||
|
||||
sigma = pi*g0*sigma/(volume*angstrom)
|
||||
|
||||
DEALLOCATE (occ)
|
||||
|
||||
END SUBROUTINE conductivity_at_mu
|
||||
|
||||
END MODULE qs_kubo_transport
|
||||
|
|
@ -151,6 +151,7 @@ MODULE qs_scf_post_gpw
|
|||
USE qs_ks_methods, ONLY: calc_rho_tot_gspace,&
|
||||
qs_ks_update_qs_env
|
||||
USE qs_ks_types, ONLY: qs_ks_did_change
|
||||
USE qs_kubo_transport, ONLY: qs_scf_post_kubo_transport
|
||||
USE qs_loc_dipole, ONLY: loc_dipole
|
||||
USE qs_loc_states, ONLY: get_localization_info
|
||||
USE qs_loc_types, ONLY: qs_loc_env_create,&
|
||||
|
|
@ -3146,6 +3147,9 @@ CONTAINS
|
|||
! Write cube files from the implicit Poisson solver
|
||||
CALL qs_scf_post_ps_implicit(input, logger, qs_env)
|
||||
|
||||
! post SCF finite-volume Kubo transport
|
||||
CALL qs_scf_post_kubo_transport(qs_env)
|
||||
|
||||
! post SCF Transport
|
||||
CALL qs_scf_post_transport(qs_env)
|
||||
|
||||
|
|
|
|||
64
tests/QS/regtest-kubo-transport/H2-kubo-diag-reuse.inp
Normal file
64
tests/QS/regtest-kubo-transport/H2-kubo-diag-reuse.inp
Normal file
|
|
@ -0,0 +1,64 @@
|
|||
&GLOBAL
|
||||
PRINT_LEVEL LOW
|
||||
PROJECT H2-kubo-diag-reuse
|
||||
RUN_TYPE ENERGY
|
||||
&END GLOBAL
|
||||
|
||||
&FORCE_EVAL
|
||||
METHOD QS
|
||||
&DFT
|
||||
BASIS_SET_FILE_NAME BASIS_SET
|
||||
POTENTIAL_FILE_NAME POTENTIAL
|
||||
&MGRID
|
||||
CUTOFF 80
|
||||
NGRIDS 4
|
||||
&END MGRID
|
||||
&QS
|
||||
EPS_DEFAULT 1.0E-10
|
||||
METHOD GPW
|
||||
&END QS
|
||||
&SCF
|
||||
ADDED_MOS -1
|
||||
EPS_SCF 1.0E-7
|
||||
MAX_SCF 30
|
||||
SCF_GUESS ATOMIC
|
||||
&DIAGONALIZATION
|
||||
ALGORITHM STANDARD
|
||||
&END DIAGONALIZATION
|
||||
&MIXING
|
||||
ALPHA 0.4
|
||||
METHOD DIRECT_P_MIXING
|
||||
&END MIXING
|
||||
&OT OFF
|
||||
&END OT
|
||||
&END SCF
|
||||
&XC
|
||||
&XC_FUNCTIONAL PADE
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&END DFT
|
||||
&PROPERTIES
|
||||
&KUBO_TRANSPORT ON
|
||||
DISSIPATION [K] 300
|
||||
ENERGY_RANGE [hartree] -0.35 -0.34
|
||||
NEUTRAL_GRID 20
|
||||
NEUTRAL_MU [hartree] -0.35
|
||||
N_MU 1
|
||||
TEMPERATURE [K] 300
|
||||
&END KUBO_TRANSPORT
|
||||
&END PROPERTIES
|
||||
&SUBSYS
|
||||
&CELL
|
||||
ABC 6.0 6.0 6.0
|
||||
PERIODIC NONE
|
||||
&END CELL
|
||||
&COORD
|
||||
H 0.000000 0.000000 0.000000
|
||||
H 0.720000 0.000000 0.000000
|
||||
&END COORD
|
||||
&KIND H
|
||||
BASIS_SET DZVP-GTH-PADE
|
||||
POTENTIAL GTH-PADE-q1
|
||||
&END KIND
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
57
tests/QS/regtest-kubo-transport/H2-kubo-gapw.inp
Normal file
57
tests/QS/regtest-kubo-transport/H2-kubo-gapw.inp
Normal file
|
|
@ -0,0 +1,57 @@
|
|||
&GLOBAL
|
||||
PRINT_LEVEL LOW
|
||||
PROJECT H2-kubo-gapw
|
||||
RUN_TYPE ENERGY
|
||||
&END GLOBAL
|
||||
|
||||
&FORCE_EVAL
|
||||
METHOD QS
|
||||
&DFT
|
||||
BASIS_SET_FILE_NAME BASIS_SET
|
||||
POTENTIAL_FILE_NAME POTENTIAL
|
||||
&MGRID
|
||||
CUTOFF 80
|
||||
NGRIDS 4
|
||||
&END MGRID
|
||||
&QS
|
||||
EPS_DEFAULT 1.0E-10
|
||||
METHOD GAPW
|
||||
&END QS
|
||||
&SCF
|
||||
EPS_SCF 1.0E-7
|
||||
MAX_SCF 30
|
||||
SCF_GUESS ATOMIC
|
||||
&OT ON
|
||||
PRECONDITIONER FULL_ALL
|
||||
&END OT
|
||||
&END SCF
|
||||
&XC
|
||||
&XC_FUNCTIONAL PADE
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&END DFT
|
||||
&PROPERTIES
|
||||
&KUBO_TRANSPORT ON
|
||||
DISSIPATION [K] 300
|
||||
ENERGY_RANGE [hartree] -0.35 -0.34
|
||||
NEUTRAL_GRID 20
|
||||
NEUTRAL_MU [hartree] -0.35
|
||||
N_MU 1
|
||||
TEMPERATURE [K] 300
|
||||
&END KUBO_TRANSPORT
|
||||
&END PROPERTIES
|
||||
&SUBSYS
|
||||
&CELL
|
||||
ABC 6.0 6.0 6.0
|
||||
PERIODIC NONE
|
||||
&END CELL
|
||||
&COORD
|
||||
H 0.000000 0.000000 0.000000
|
||||
H 0.720000 0.000000 0.000000
|
||||
&END COORD
|
||||
&KIND H
|
||||
BASIS_SET DZVP-GTH-PADE
|
||||
POTENTIAL GTH-PADE-q1
|
||||
&END KIND
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
57
tests/QS/regtest-kubo-transport/H2-kubo-ot.inp
Normal file
57
tests/QS/regtest-kubo-transport/H2-kubo-ot.inp
Normal file
|
|
@ -0,0 +1,57 @@
|
|||
&GLOBAL
|
||||
PRINT_LEVEL LOW
|
||||
PROJECT H2-kubo-ot
|
||||
RUN_TYPE ENERGY
|
||||
&END GLOBAL
|
||||
|
||||
&FORCE_EVAL
|
||||
METHOD QS
|
||||
&DFT
|
||||
BASIS_SET_FILE_NAME BASIS_SET
|
||||
POTENTIAL_FILE_NAME POTENTIAL
|
||||
&MGRID
|
||||
CUTOFF 80
|
||||
NGRIDS 4
|
||||
&END MGRID
|
||||
&QS
|
||||
EPS_DEFAULT 1.0E-10
|
||||
METHOD GPW
|
||||
&END QS
|
||||
&SCF
|
||||
EPS_SCF 1.0E-7
|
||||
MAX_SCF 30
|
||||
SCF_GUESS ATOMIC
|
||||
&OT ON
|
||||
PRECONDITIONER FULL_ALL
|
||||
&END OT
|
||||
&END SCF
|
||||
&XC
|
||||
&XC_FUNCTIONAL PADE
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&END DFT
|
||||
&PROPERTIES
|
||||
&KUBO_TRANSPORT ON
|
||||
DISSIPATION [K] 300
|
||||
ENERGY_RANGE [hartree] -0.35 -0.34
|
||||
NEUTRAL_GRID 20
|
||||
NEUTRAL_MU [hartree] -0.35
|
||||
N_MU 1
|
||||
TEMPERATURE [K] 300
|
||||
&END KUBO_TRANSPORT
|
||||
&END PROPERTIES
|
||||
&SUBSYS
|
||||
&CELL
|
||||
ABC 6.0 6.0 6.0
|
||||
PERIODIC NONE
|
||||
&END CELL
|
||||
&COORD
|
||||
H 0.000000 0.000000 0.000000
|
||||
H 0.720000 0.000000 0.000000
|
||||
&END COORD
|
||||
&KIND H
|
||||
BASIS_SET DZVP-GTH-PADE
|
||||
POTENTIAL GTH-PADE-q1
|
||||
&END KIND
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
10
tests/QS/regtest-kubo-transport/TEST_FILES.toml
Normal file
10
tests/QS/regtest-kubo-transport/TEST_FILES.toml
Normal file
|
|
@ -0,0 +1,10 @@
|
|||
"H2-kubo-ot.inp" = [{matcher="Kubo_sigma_iso", tol=1e-7, ref=0.290326773},
|
||||
{matcher="Kubo_internal_diag", tol=0.0, ref=0.0},
|
||||
{matcher="Kubo_reference", tol=0.0, ref=0.0}]
|
||||
"H2-kubo-diag-reuse.inp" = [{matcher="Kubo_sigma_iso", tol=1e-7, ref=0.290326774},
|
||||
{matcher="Kubo_reused_mos", tol=0.0, ref=0.0},
|
||||
{matcher="Kubo_reference", tol=0.0, ref=0.0}]
|
||||
"H2-kubo-gapw.inp" = [{matcher="Kubo_sigma_iso", tol=1e-7, ref=0.290798827},
|
||||
{matcher="Kubo_internal_diag", tol=0.0, ref=0.0},
|
||||
{matcher="Kubo_reference", tol=0.0, ref=0.0}]
|
||||
#EOF
|
||||
|
|
@ -3,6 +3,7 @@
|
|||
# Directories have been reordered according the execution time needed for a gfortran pdbg run using 2 MPI tasks
|
||||
# in case a new directory is added just add it at the top of the list..
|
||||
# the order will be regularly checked and modified...
|
||||
QS/regtest-kubo-transport
|
||||
QS/regtest-gw-realspace libint !ifx
|
||||
QS/regtest-moments-kpoints
|
||||
MIMIC/regtest-qmmm mimic mpiranks==4
|
||||
|
|
|
|||
|
|
@ -118,6 +118,12 @@ registry["M009"] = GenericMatcher(r"PINT| Total energy =", col=5)
|
|||
registry["M010"] = GenericMatcher(r"BAND TOTAL ENERGY [au]", col=6)
|
||||
registry["M011"] = GenericMatcher(r"ENERGY| Total FORCE_EVAL", col=9)
|
||||
registry["N_special_kpoints"] = GenericMatcher(r"Number of Special K-points:", col=5)
|
||||
registry["Kubo_sigma_iso"] = GenericMatcher(r"KUBO_TRANSPORT| sigma_iso[S/cm]", col=3)
|
||||
registry["Kubo_internal_diag"] = TextPresenceMatcher("internal diagonalization")
|
||||
registry["Kubo_reused_mos"] = TextPresenceMatcher("CP2K canonical MOs")
|
||||
registry["Kubo_reference"] = TextPresenceMatcher(
|
||||
"https://doi.org/10.1016/j.aop.2020.168290"
|
||||
)
|
||||
registry["M012"] = GenericMatcher(r"B2(T) =", col=4)
|
||||
registry["M013"] = GenericMatcher(r"sparseness function f2 =", col=5)
|
||||
registry["M014"] = GenericMatcher(r"CheckSum Shifts =", col=4)
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue