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Support lower-dimensional Kubo transport (V. Efremkin) (#5216)

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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
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Dynamics of Condensed Matter 2026-05-16 16:10:41 +02:00 • committed by GitHub
parent 479cecb1b0
commit 024a11eaca
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6 changed files with 366 additions and 31 deletions
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4
src/input_cp2k_properties_dft.F
View file

@ -167,7 +167,9 @@ CONTAINS
CALL section_create(section, __LOCATION__, name="KUBO_TRANSPORT", &
description="Finite-volume Kubo-Greenwood transport coefficients from the "// &
"converged Quickstep Hamiltonian, overlap matrix, and atomic geometry.", &
"converged Quickstep Hamiltonian, overlap matrix, and atomic geometry. "// &
"For one- and two-dimensional cells, transport is projected onto the "// &
"periodic subspace and normalized by the periodic length or area.", &
n_keywords=8, n_subsections=0, repeats=.FALSE., &
citations=[KuhneHeskeProdan2020])

263
src/qs_kubo_transport.F
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@ -67,22 +67,25 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_kubo_transport'
CHARACTER(LEN=32) :: method
CHARACTER(LEN=32) :: density_unit, measure_unit, method, &
periodic_label, sigma_iso_unit, &
sigma_tensor_unit
CHARACTER(LEN=512) :: header
INTEGER :: handle, imu, ispin, nao, natom, &
nelectron_total, neutral_grid, nmu, &
nspins, output_unit
nperiodic, nspins, output_unit, &
transport_ndim
INTEGER, ALLOCATABLE, DIMENSION(:) :: ao_atom
INTEGER, DIMENSION(:), POINTER :: row_blk_sizes
LOGICAL :: allow_mo_reuse, do_kpoints, kubo_active, &
neutral_mu_explicit, ot_active
LOGICAL, ALLOCATABLE, DIMENSION(:) :: reused_mos
REAL(KIND=dp) :: density_factor, dissipation, emax, emin, &
mu, mu0, mu_step, ne, nh, sigma_iso, &
temperature, volume, volume_m3
REAL(KIND=dp) :: density_factor, dissipation, emax, emin, iso_factor, measure, measure_m, &
mu, mu0, mu_step, ne, nh, sigma_iso, temperature, tensor_factor
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: maxocc
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: eig, s_dense
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :, :) :: dHH
REAL(KIND=dp), DIMENSION(3, 3) :: sigma
REAL(KIND=dp), DIMENSION(3, 3) :: projection, sigma, sigma_out
REAL(KIND=dp), DIMENSION(:), POINTER :: energy_range
TYPE(cell_type), POINTER :: cell
TYPE(cp_blacs_env_type), POINTER :: blacs_env
@ -147,13 +150,16 @@ CONTAINS
CALL dbcsr_get_info(matrix_s(1)%matrix, nfullrows_total=nao, row_blk_size=row_blk_sizes)
CALL build_ao_atom_map(row_blk_sizes, natom, ao_atom)
CALL dbcsr_to_dense(matrix_s(1)%matrix, blacs_env, para_env, s_dense)
CALL setup_transport_geometry(cell, transport_ndim, nperiodic, periodic_label, projection, &
measure, measure_unit)
CALL transport_unit_labels(transport_ndim, density_unit, sigma_iso_unit, sigma_tensor_unit)
ALLOCATE (eig(nao, nspins), dHH(nao, nao, 3, nspins), maxocc(nspins), reused_mos(nspins))
DO ispin = 1, nspins
maxocc(ispin) = mos(ispin)%maxocc
CALL setup_spin_transport(matrix_ks(ispin)%matrix, s_dense, blacs_env, para_env, &
particle_set, cell, ao_atom, mos(ispin), allow_mo_reuse, &
particle_set, cell, projection, ao_atom, mos(ispin), allow_mo_reuse, &
eig(:, ispin), dHH(:, :, :, ispin), reused_mos(ispin))
END DO
@ -169,9 +175,9 @@ CONTAINS
emax = energy_range(2)
END IF
volume = cell%deth
volume_m3 = volume*a_bohr**3
density_factor = 1.0_dp/volume_m3
measure_m = measure*a_bohr**transport_ndim
density_factor = 1.0_dp/measure_m
CALL transport_output_factors(transport_ndim, iso_factor, tensor_factor)
logger => cp_get_default_logger()
output_unit = cp_logger_get_default_io_unit(logger)
@ -179,6 +185,12 @@ CONTAINS
IF (output_unit > 0) THEN
WRITE (output_unit, '(/,T2,A)') "Kubo-Greenwood finite-volume transport"
WRITE (output_unit, '(T3,A,T38,A)') "Method:", TRIM(method)
WRITE (output_unit, '(T3,A,T38,A)') "Cell periodicity:", TRIM(periodic_label)
IF (nperiodic == 0) THEN
WRITE (output_unit, '(T3,A,T38,A)') "Transport normalization:", "3D finite box"
ELSE
WRITE (output_unit, '(T3,A,T38,I12)') "Transport dimensionality:", transport_ndim
END IF
IF (ALL(reused_mos)) THEN
WRITE (output_unit, '(T3,A,T38,A)') "Eigensystem source:", "CP2K canonical MOs"
ELSEIF (ANY(reused_mos)) THEN
@ -192,9 +204,17 @@ CONTAINS
WRITE (output_unit, '(T3,A,T38,F12.4)') "Dissipation [K]:", dissipation*kelvin
WRITE (output_unit, '(T3,A,T38,F12.6)') "Dissipation [eV]:", dissipation*evolt
WRITE (output_unit, '(T3,A,T38,F12.6)') "Neutral chemical potential [eV]:", mu0*evolt
WRITE (output_unit, '(/,T3,A)') "mu[Ha] mu-mu0[eV] Ne[m^-3] Nh[m^-3] "// &
"sigma_iso[S/cm] sigma_xx[S/m] sigma_xy[S/m] sigma_xz[S/m] sigma_yx[S/m] "// &
"sigma_yy[S/m] sigma_yz[S/m] sigma_zx[S/m] sigma_zy[S/m] sigma_zz[S/m]"
WRITE (output_unit, '(T3,A,T38,ES12.4,1X,A)') "Transport measure:", &
measure*angstrom**transport_ndim, TRIM(measure_unit)
header = "mu[Ha] mu-mu0[eV] Ne["//TRIM(density_unit)//"] "// &
"Nh["//TRIM(density_unit)//"] sigma_iso["//TRIM(sigma_iso_unit)//"] "// &
"sigma_xx["//TRIM(sigma_tensor_unit)//"] sigma_xy["// &
TRIM(sigma_tensor_unit)//"] sigma_xz["//TRIM(sigma_tensor_unit)// &
"] sigma_yx["//TRIM(sigma_tensor_unit)//"] sigma_yy["// &
TRIM(sigma_tensor_unit)//"] sigma_yz["//TRIM(sigma_tensor_unit)// &
"] sigma_zx["//TRIM(sigma_tensor_unit)//"] sigma_zy["// &
TRIM(sigma_tensor_unit)//"] sigma_zz["//TRIM(sigma_tensor_unit)//"]"
WRITE (output_unit, '(/,T3,A)') TRIM(header)
END IF
IF (nmu == 1) THEN
@ -206,16 +226,26 @@ CONTAINS
DO imu = 1, nmu
mu = emin + REAL(imu - 1, KIND=dp)*mu_step
CALL electron_hole_density(eig, maxocc, mu, mu0, temperature, ne, nh)
CALL conductivity_at_mu(eig, dHH, maxocc, mu, temperature, dissipation, volume, sigma)
CALL conductivity_at_mu(eig, dHH, maxocc, mu, temperature, dissipation, measure, &
transport_ndim, sigma)
IF (output_unit > 0) THEN
sigma_iso = (sigma(1, 1) + sigma(2, 2) + sigma(3, 3))/3.0_dp*1.0E8_dp
sigma_iso = (sigma(1, 1) + sigma(2, 2) + sigma(3, 3))/ &
REAL(transport_ndim, KIND=dp)*iso_factor
sigma_out(:, :) = sigma(:, :)*tensor_factor
WRITE (output_unit, '(T3,F12.6,F14.6,2ES16.7,10ES17.8)') mu, (mu - mu0)*evolt, &
ne*density_factor, nh*density_factor, &
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
sigma_out(1, 1), sigma_out(1, 2), sigma_out(1, 3), &
sigma_out(2, 1), sigma_out(2, 2), sigma_out(2, 3), &
sigma_out(3, 1), sigma_out(3, 2), sigma_out(3, 3)
SELECT CASE (transport_ndim)
CASE (1)
WRITE (output_unit, '(T3,A,1X,ES17.8)') "KUBO_TRANSPORT| sigma_iso[S*m]", sigma_iso
CASE (2)
WRITE (output_unit, '(T3,A,1X,ES17.8)') "KUBO_TRANSPORT| sigma_iso[S]", sigma_iso
CASE DEFAULT
WRITE (output_unit, '(T3,A,1X,ES17.8)') "KUBO_TRANSPORT| sigma_iso[S/cm]", sigma_iso
END SELECT
END IF
END DO
@ -282,6 +312,172 @@ CONTAINS
END SUBROUTINE dbcsr_to_dense
! **************************************************************************************************
!> \brief Set up the periodic transport subspace and its normalization measure.
!> \param cell ...
!> \param transport_ndim ...
!> \param nperiodic ...
!> \param periodic_label ...
!> \param projection ...
!> \param measure ...
!> \param measure_unit ...
! **************************************************************************************************
SUBROUTINE setup_transport_geometry(cell, transport_ndim, nperiodic, periodic_label, projection, &
measure, measure_unit)
TYPE(cell_type), POINTER :: cell
INTEGER, INTENT(OUT) :: transport_ndim, nperiodic
CHARACTER(LEN=*), INTENT(OUT) :: periodic_label
REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT) :: projection
REAL(KIND=dp), INTENT(OUT) :: measure
CHARACTER(LEN=*), INTENT(OUT) :: measure_unit
INTEGER :: idir, jdir, kdir
REAL(KIND=dp) :: detg, invg11, invg12, invg22, norm2
REAL(KIND=dp), DIMENSION(3) :: v1, v2
REAL(KIND=dp), DIMENSION(3, 2) :: basis2
CPASSERT(ASSOCIATED(cell))
nperiodic = COUNT(cell%perd(1:3) == 1)
CALL transport_periodicity_label(cell%perd, periodic_label)
projection = 0.0_dp
SELECT CASE (nperiodic)
CASE (0)
transport_ndim = 3
measure = cell%deth
DO idir = 1, 3
projection(idir, idir) = 1.0_dp
END DO
measure_unit = "Angstrom^3"
CASE (1)
transport_ndim = 1
kdir = 0
DO idir = 1, 3
IF (cell%perd(idir) == 1) kdir = idir
END DO
v1(:) = cell%hmat(:, kdir)
norm2 = DOT_PRODUCT(v1, v1)
IF (norm2 <= 0.0_dp) CPABORT("KUBO_TRANSPORT periodic cell vector has zero length.")
measure = SQRT(norm2)
DO jdir = 1, 3
DO idir = 1, 3
projection(idir, jdir) = v1(idir)*v1(jdir)/norm2
END DO
END DO
measure_unit = "Angstrom"
CASE (2)
transport_ndim = 2
kdir = 0
DO idir = 1, 3
IF (cell%perd(idir) == 1) THEN
kdir = kdir + 1
basis2(:, kdir) = cell%hmat(:, idir)
END IF
END DO
v1(:) = basis2(:, 1)
v2(:) = basis2(:, 2)
norm2 = DOT_PRODUCT(v1, v1)
invg22 = DOT_PRODUCT(v2, v2)
invg12 = DOT_PRODUCT(v1, v2)
detg = norm2*invg22 - invg12*invg12
IF (detg <= 0.0_dp) CPABORT("KUBO_TRANSPORT periodic cell vectors are linearly dependent.")
measure = SQRT(detg)
invg11 = invg22/detg
invg22 = norm2/detg
invg12 = -invg12/detg
DO jdir = 1, 3
DO idir = 1, 3
projection(idir, jdir) = basis2(idir, 1)*invg11*basis2(jdir, 1) + &
basis2(idir, 1)*invg12*basis2(jdir, 2) + &
basis2(idir, 2)*invg12*basis2(jdir, 1) + &
basis2(idir, 2)*invg22*basis2(jdir, 2)
END DO
END DO
measure_unit = "Angstrom^2"
CASE DEFAULT
transport_ndim = 3
measure = cell%deth
DO idir = 1, 3
projection(idir, idir) = 1.0_dp
END DO
measure_unit = "Angstrom^3"
END SELECT
IF (measure <= 0.0_dp) CPABORT("KUBO_TRANSPORT transport normalization measure is not positive.")
END SUBROUTINE setup_transport_geometry
! **************************************************************************************************
!> \brief Human-readable periodicity label.
!> \param perd ...
!> \param label ...
! **************************************************************************************************
SUBROUTINE transport_periodicity_label(perd, label)
INTEGER, DIMENSION(3), INTENT(IN) :: perd
CHARACTER(LEN=*), INTENT(OUT) :: label
label = ""
IF (perd(1) == 1) label = TRIM(label)//"X"
IF (perd(2) == 1) label = TRIM(label)//"Y"
IF (perd(3) == 1) label = TRIM(label)//"Z"
IF (LEN_TRIM(label) == 0) label = "NONE"
END SUBROUTINE transport_periodicity_label
! **************************************************************************************************
!> \brief Output unit labels for a transport dimensionality.
!> \param transport_ndim ...
!> \param density_unit ...
!> \param sigma_iso_unit ...
!> \param sigma_tensor_unit ...
! **************************************************************************************************
SUBROUTINE transport_unit_labels(transport_ndim, density_unit, sigma_iso_unit, sigma_tensor_unit)
INTEGER, INTENT(IN) :: transport_ndim
CHARACTER(LEN=*), INTENT(OUT) :: density_unit, sigma_iso_unit, &
sigma_tensor_unit
SELECT CASE (transport_ndim)
CASE (1)
density_unit = "m^-1"
sigma_iso_unit = "S*m"
sigma_tensor_unit = "S*m"
CASE (2)
density_unit = "m^-2"
sigma_iso_unit = "S"
sigma_tensor_unit = "S"
CASE DEFAULT
density_unit = "m^-3"
sigma_iso_unit = "S/cm"
sigma_tensor_unit = "S/m"
END SELECT
END SUBROUTINE transport_unit_labels
! **************************************************************************************************
!> \brief Output conversion factors from internal dimensional transport units.
!> \param transport_ndim ...
!> \param iso_factor ...
!> \param tensor_factor ...
! **************************************************************************************************
SUBROUTINE transport_output_factors(transport_ndim, iso_factor, tensor_factor)
INTEGER, INTENT(IN) :: transport_ndim
REAL(KIND=dp), INTENT(OUT) :: iso_factor, tensor_factor
SELECT CASE (transport_ndim)
CASE (1)
iso_factor = 1.0E-10_dp
tensor_factor = 1.0E-10_dp
CASE (2)
iso_factor = 1.0_dp
tensor_factor = 1.0_dp
CASE DEFAULT
iso_factor = 1.0E8_dp
tensor_factor = 1.0E10_dp
END SELECT
END SUBROUTINE transport_output_factors
! **************************************************************************************************
!> \brief Prepare eigenvalues and the transformed [X,H] matrices for one spin channel.
!> \param ks_matrix ...
@ -290,6 +486,7 @@ CONTAINS
!> \param para_env ...
!> \param particle_set ...
!> \param cell ...
!> \param projection ...
!> \param ao_atom ...
!> \param mo_set ...
!> \param allow_mo_reuse ...
@ -298,13 +495,14 @@ CONTAINS
!> \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)
projection, 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
REAL(KIND=dp), DIMENSION(3, 3), INTENT(IN) :: projection
INTEGER, DIMENSION(:), INTENT(IN) :: ao_atom
TYPE(mo_set_type), INTENT(IN) :: mo_set
LOGICAL, INTENT(IN) :: allow_mo_reuse
@ -338,7 +536,7 @@ CONTAINS
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 build_commutator_kernel(h_dense, particle_set, cell, projection, ao_atom, idir, op)
CALL transform_to_eigenbasis(op, coeff_dense, dHH(:, :, idir), work)
END DO
DEALLOCATE (coeff_dense)
@ -354,7 +552,7 @@ CONTAINS
CALL diagonalize_symmetric(uvec, eig)
DO idir = 1, 3
CALL build_commutator_kernel(h_dense, particle_set, cell, ao_atom, idir, op)
CALL build_commutator_kernel(h_dense, particle_set, cell, projection, ao_atom, idir, op)
work(:, :) = MATMUL(op, gmat)
op_orth(:, :) = MATMUL(gmat, work)
CALL transform_to_eigenbasis(op_orth, uvec, dHH(:, :, idir), work)
@ -441,30 +639,33 @@ CONTAINS
END SUBROUTINE symmetrize
! **************************************************************************************************
!> \brief Build element-wise kernel (r_col-r_row)_idir * matrix(row,col).
!> \brief Build element-wise kernel (P*(r_col-r_row))_idir * matrix(row,col).
!> \param matrix ...
!> \param particle_set ...
!> \param cell ...
!> \param projection ...
!> \param ao_atom ...
!> \param idir ...
!> \param op ...
! **************************************************************************************************
SUBROUTINE build_commutator_kernel(matrix, particle_set, cell, ao_atom, idir, op)
SUBROUTINE build_commutator_kernel(matrix, particle_set, cell, projection, ao_atom, idir, op)
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: matrix
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(cell_type), POINTER :: cell
REAL(KIND=dp), DIMENSION(3, 3), INTENT(IN) :: projection
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
REAL(KIND=dp), DIMENSION(3) :: dr, projected_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)
projected_dr(:) = MATMUL(projection, dr)
op(i, j) = projected_dr(idir)*matrix(i, j)
END DO
END DO
@ -638,14 +839,16 @@ CONTAINS
!> \param mu ...
!> \param kT ...
!> \param dissipation ...
!> \param volume ...
!> \param measure ...
!> \param transport_ndim ...
!> \param sigma ...
! **************************************************************************************************
SUBROUTINE conductivity_at_mu(eig, dHH, maxocc, mu, kT, dissipation, volume, sigma)
SUBROUTINE conductivity_at_mu(eig, dHH, maxocc, mu, kT, dissipation, measure, transport_ndim, 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), INTENT(IN) :: mu, kT, dissipation, measure
INTEGER, INTENT(IN) :: transport_ndim
REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT) :: sigma
INTEGER :: idir, ispin, jdir, m, n, nao
@ -678,7 +881,7 @@ CONTAINS
END DO
END DO
sigma = pi*g0*sigma/(volume*angstrom)
sigma = pi*g0*sigma*angstrom**(2 - transport_ndim)/measure
DEALLOCATE (occ)

61
tests/QS/regtest-kubo-transport/H2-kubo-1d.inp Normal file
View file

@ -0,0 +1,61 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT H2-kubo-1d
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
&POISSON
PERIODIC X
POISSON_SOLVER ANALYTIC
&END POISSON
&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 16.0 16.0
PERIODIC X
&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

61
tests/QS/regtest-kubo-transport/H2-kubo-2d.inp Normal file
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@ -0,0 +1,61 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT H2-kubo-2d
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
&POISSON
PERIODIC XY
POISSON_SOLVER ANALYTIC
&END POISSON
&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 16.0
PERIODIC XY
&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

6
tests/QS/regtest-kubo-transport/TEST_FILES.toml
View file

@ -7,4 +7,10 @@
"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}]
"H2-kubo-2d.inp" = [{matcher="Kubo_sigma_iso_2d", tol=1e-7, ref=2.68021048e-08},
{matcher="Kubo_internal_diag", tol=0.0, ref=0.0},
{matcher="Kubo_reference", tol=0.0, ref=0.0}]
"H2-kubo-1d.inp" = [{matcher="Kubo_sigma_iso_1d", tol=1e-7, ref=3.19688732e-17},
{matcher="Kubo_internal_diag", tol=0.0, ref=0.0},
{matcher="Kubo_reference", tol=0.0, ref=0.0}]
#EOF

2
tests/matchers.py
View file

@ -119,6 +119,8 @@ 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_sigma_iso_2d"] = GenericMatcher(r"KUBO_TRANSPORT| sigma_iso[S]", col=3)
registry["Kubo_sigma_iso_1d"] = GenericMatcher(r"KUBO_TRANSPORT| sigma_iso[S*m]", col=3)
registry["Kubo_internal_diag"] = TextPresenceMatcher("internal diagonalization")
registry["Kubo_reused_mos"] = TextPresenceMatcher("CP2K canonical MOs")
registry["Kubo_reference"] = TextPresenceMatcher(