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open shell code added to qs_moment_kpoints

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Shridhar Shanbhag 2026-01-28 17:44:54 +01:00 • committed by GitHub
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commit e60cd36aed
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6 changed files with 240 additions and 111 deletions
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10
src/input_cp2k_print_dft.F
View file

@ -1130,6 +1130,16 @@ CONTAINS
unit_str='bohr')
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_NMO", &
description="Maximum number of molecular orbitals closest to the Fermi "// &
"level for which dipole matrix elements and Berry curvatures are printed "// &
"per k-point. 0 for all orbitals. Ignored if not a KPOINT calculation.", &
usage="MAX_NMO {integer}", &
repeats=.FALSE., &
n_var=1, default_i_val=10, &
type_of_var=integer_t)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL create_kpoint_set_section(subsection)
CALL section_add_subsection(print_key, subsection)
CALL section_release(subsection)

229
src/qs_moments.F
View file

@ -3622,12 +3622,13 @@ CONTAINS
!> \param nmoments ...
!> \param reference ...
!> \param ref_point ...
!> \param max_nmo ...
!> \param unit_number ...
!> \author Shridhar Shanbhag
! **************************************************************************************************
SUBROUTINE qs_moment_kpoints(qs_env, nmoments, reference, ref_point, unit_number)
SUBROUTINE qs_moment_kpoints(qs_env, nmoments, reference, ref_point, max_nmo, unit_number)
TYPE(qs_environment_type), POINTER :: qs_env
INTEGER, INTENT(IN) :: nmoments, reference
INTEGER, INTENT(IN) :: nmoments, reference, max_nmo
REAL(dp), DIMENSION(:), INTENT(IN), POINTER :: ref_point
INTEGER, INTENT(IN) :: unit_number
CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_moment_kpoints'
@ -3635,11 +3636,12 @@ CONTAINS
COMPLEX(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: C_k, H_k, S_k, D_k, CDC, C_dH_C, &
C_dS_C, dH_dk_i, dS_dk_i
COMPLEX(KIND=dp), DIMENSION(:, :, :), ALLOCATABLE :: dip, dipole_to_print
COMPLEX(KIND=dp), DIMENSION(:, :, :, :), &
COMPLEX(KIND=dp), DIMENSION(:, :, :, :, :), &
ALLOCATABLE :: dipole_to_store
INTEGER :: handle, i_dir, ikp, nkp, nmo, &
n_img_scf, n_img_all, nao, &
num_pe, num_copy, mepos, n, m, mu
num_pe, num_copy, mepos, n, m, mu, &
ispin, nspin, nmin, nmax, homo
INTEGER, DIMENSION(:, :), POINTER :: index_to_cell_all
INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index_all
REAL(KIND=dp), DIMENSION(3) :: rcc
@ -3647,7 +3649,7 @@ CONTAINS
REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: eigenvals
REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: bc, xkp
REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: bc_to_print
REAL(KIND=dp), DIMENSION(:, :, :), ALLOCATABLE :: bc_to_store
REAL(KIND=dp), DIMENSION(:, :, :, :), ALLOCATABLE :: bc_to_store
REAL(KIND=dp), DIMENSION(:, :, :, :), &
ALLOCATABLE :: D_rs, H_rs, S_rs
TYPE(cell_type), POINTER :: cell
@ -3665,6 +3667,7 @@ CONTAINS
CALL timeset(routineN, handle)
IF (nmoments > 1) CPABORT("KPOINT quadrupole and higher moments not implemented.")
IF (max_nmo < 0) CPABORT("Negative maximum number of molecular orbitals max_nmo provided.")
CALL get_qs_env(qs_env, &
matrix_ks_kp=matrix_ks_kp, &
@ -3676,10 +3679,8 @@ CONTAINS
dft_control=dft_control, &
mos=mos)
CPASSERT(SIZE(matrix_ks_kp, 1) == 1)! only for closed shell at present
CALL get_mo_set(mo_set=mos(1), nao=nao)
! for now, and for clarity
nmo = nao
CALL get_mo_set(mo_set=mos(1), nao=nao, nmo=nmo)
nspin = SIZE(matrix_ks_kp, 1)
! create kpoint environment kpoints_all which contains all neighbor cells R
! without considering any lattice symmetry
@ -3701,7 +3702,7 @@ CONTAINS
! D_μ,ν = <φ_μ|r|φ_ν>
CALL build_local_moment_matrix_rs_img(qs_env, moments_rs_img, rcc=rcc)
ALLOCATE (S_rs(1, nao, nao, n_img_all), H_rs(1, nao, nao, n_img_all), source=0.0_dp)
ALLOCATE (S_rs(1, nao, nao, n_img_all), H_rs(nspin, nao, nao, n_img_all), source=0.0_dp)
ALLOCATE (D_rs(3, nao, nao, n_img_all), source=0.0_dp)
! Convert real-space dbcsr matrices into arrays
@ -3717,118 +3718,138 @@ CONTAINS
num_pe = para_env%num_pe
num_copy = CEILING(REAL(nkp)/num_pe)
CALL get_cell(cell=cell, h=hmat)
ALLOCATE (dipole_to_store(nspin, num_copy, 3, nao, nao), source=z_zero)
ALLOCATE (bc_to_store(nspin, num_copy, 3, nao), source=0.0_dp)
!$OMP PARALLEL PRIVATE(ikp, S_k, H_k, eigenvals, C_k, &
!$OMP dS_dk_i, dH_dk_i, D_k, dip, bc, C_dS_C, C_dH_C, CDC, tmp_max, phase) &
!$OMP SHARED(num_pe, mepos, dipole_to_store, bc_to_store, nmo, nao, ispin, &
!$OMP nkp, xkp, S_rs, H_rs, D_rs, index_to_cell_all, hmat)
ALLOCATE (dS_dk_i(nao, nao), C_dS_C(nao, nao), dH_dk_i(nao, nao), C_dH_C(nao, nao), source=z_zero)
ALLOCATE (CDC(nao, nao), dip(3, nao, nao), S_k(nao, nao), H_k(nao, nao), source=z_zero)
ALLOCATE (C_k(nao, nao), D_k(nao, nao), dipole_to_store(num_copy, 3, nao, nao), source=z_zero)
ALLOCATE (eigenvals(nao), bc(3, nao), bc_to_store(num_copy, 3, nao), source=0.0_dp)
ALLOCATE (C_k(nao, nao), D_k(nao, nao), source=z_zero)
ALLOCATE (eigenvals(nao), bc(3, nao), source=0.0_dp)
!$OMP DO COLLAPSE(2)
DO ispin = 1, nspin
DO ikp = 1, nkp
IF (mod(ikp - 1, num_pe) /= mepos) CYCLE
!$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(ikp, S_k, H_k, eigenvals, C_k, &
!$OMP dS_dk_i, dH_dk_i, D_k, dip, bc, C_dS_C, C_dH_C, CDC, tmp_max, phase) &
!$OMP SHARED(num_pe, mepos,dipole_to_store, bc_to_store, nmo, nao,&
!$OMP nkp, xkp, S_rs, H_rs, D_rs, index_to_cell_all, hmat, unit_number)
DO ikp = 1, nkp
IF (mod(ikp - 1, num_pe) /= mepos) CYCLE
! S^R -> S(k), H^R -> H(k)
S_k = 0
H_k = 0
CALL rs_to_kp(S_rs(1, :, :, :), S_k, index_to_cell_all, xkp(:, ikp))
CALL rs_to_kp(H_rs(ispin, :, :, :), H_k, index_to_cell_all, xkp(:, ikp))
! S^R -> S(k), H^R -> H(k)
CALL rs_to_kp(S_rs(1, :, :, :), S_k, index_to_cell_all, xkp(:, ikp))
CALL rs_to_kp(H_rs(1, :, :, :), H_k, index_to_cell_all, xkp(:, ikp))
! Diagonalize H(k)C(k) = S(k)C(k)ε(k)
CALL geeig_right(H_k, S_k, eigenvals, C_k)
! Diagonalize H(k)C(k) = S(k)C(k)ε(k)
CALL geeig_right(H_k, S_k, eigenvals, C_k)
! To have a smooth complex phase of C(k) as function of k, for every n, we force
! the largest C_μ,n(k) to be real.
! This is important to have a continuous dipole moment d_nm(k) as a function of k
DO n = 1, nmo
tmp_max = C_k(1, n)
DO mu = 1, nao
IF (ABS(C_k(mu, n)) < ABS(tmp_max)) CYCLE
tmp_max = C_k(mu, n)
END DO
phase = tmp_max/ABS(tmp_max)
C_k(:, n) = C_k(:, n)/phase
END DO
DO i_dir = 1, 3 ! d^x, d^y, d^z
! ∇ S(k) = Σ_R iR S^R e^(ikR), ∇ H(k) = Σ_R iR H^R e^(ikR)
CALL rs_to_kp(S_rs(1, :, :, :), dS_dk_i, index_to_cell_all, xkp(:, ikp), i_dir, hmat)
CALL rs_to_kp(H_rs(1, :, :, :), dH_dk_i, index_to_cell_all, xkp(:, ikp), i_dir, hmat)
! Σ_R D^R e^(ikR) = D(k), D_μ,ν = <φ_μ|r|φ_ν>
CALL rs_to_kp(D_rs(i_dir, :, :, :), D_k(:, :), index_to_cell_all, xkp(:, ikp))
! Basis transform to Kohn-Sham basis: (C^H) ∇ S C, (C^H) ∇ H C, (C^H) D C
CALL gemm_square(C_k, 'C', dS_dk_i, 'N', C_k, 'N', C_dS_C)
CALL gemm_square(C_k, 'C', dH_dk_i, 'N', C_k, 'N', C_dH_C)
CALL gemm_square(C_k, 'C', D_k, 'N', C_k, 'N', CDC)
! Compute the dipole
! d_nm (k) = - i/(ε(n)-ε(m)) [ (C^H)(dH(k)/dk)C ]_nm
! + i ε(n)/(ε(n)-ε(m)) [ (C^H)(dS(k)/dk)C ]_nm + [ (C^H)D(k)C ]_nm
! To have a smooth complex phase of C(k) as function of k, for every n, we force
! the largest C_μ,n(k) to be real.
! This is important to have a continuous dipole moment d_nm(k) as a function of k
DO n = 1, nmo
DO m = 1, nmo
IF (n == m) CYCLE ! diagonal elements would need to be computed from
! a numerical k-derivative which is not implemented
dip(i_dir, n, m) = -gaussi*C_dH_C(n, m)/(eigenvals(n) - eigenvals(m)) &
+ gaussi*eigenvals(n)*C_dS_C(n, m)/(eigenvals(n) - eigenvals(m)) &
+ CDC(n, m)
tmp_max = C_k(1, n)
DO mu = 1, nao
IF (ABS(C_k(mu, n)) < ABS(tmp_max)) CYCLE
tmp_max = C_k(mu, n)
END DO
phase = tmp_max/ABS(tmp_max)
C_k(:, n) = C_k(:, n)/phase
END DO
DO i_dir = 1, 3 ! d^x, d^y, d^z
! ∇ S(k) = Σ_R iR S^R e^(ikR), ∇ H(k) = Σ_R iR H^R e^(ikR)
CALL rs_to_kp(S_rs(1, :, :, :), dS_dk_i, index_to_cell_all, xkp(:, ikp), i_dir, hmat)
CALL rs_to_kp(H_rs(ispin, :, :, :), dH_dk_i, index_to_cell_all, xkp(:, ikp), i_dir, hmat)
! Σ_R D^R e^(ikR) = D(k), D_μ,ν = <φ_μ|r|φ_ν>
CALL rs_to_kp(D_rs(i_dir, :, :, :), D_k(:, :), index_to_cell_all, xkp(:, ikp))
! Basis transform to Kohn-Sham basis: (C^H) ∇ S C, (C^H) ∇ H C, (C^H) D C
CALL gemm_square(C_k, 'C', dS_dk_i, 'N', C_k, 'N', C_dS_C)
CALL gemm_square(C_k, 'C', dH_dk_i, 'N', C_k, 'N', C_dH_C)
CALL gemm_square(C_k, 'C', D_k, 'N', C_k, 'N', CDC)
! Compute the dipole
! d_nm (k) = - i/(ε(n)-ε(m)) [ (C^H)(dH(k)/dk)C ]_nm
! + i ε(n)/(ε(n)-ε(m)) [ (C^H)(dS(k)/dk)C ]_nm + [ (C^H)D(k)C ]_nm
DO n = 1, nmo
DO m = 1, nmo
IF (n == m) CYCLE ! diagonal elements would need to be computed from
! a numerical k-derivative which is not implemented
dip(i_dir, n, m) = -gaussi*C_dH_C(n, m)/(eigenvals(n) - eigenvals(m)) &
+ gaussi*eigenvals(n)*C_dS_C(n, m)/(eigenvals(n) - eigenvals(m)) &
+ CDC(n, m)
END DO
END DO
END DO
END DO
! Compute the Berry curvature from the dipoles
! Ω^γ_n = Σ_m 2*Im[d^α_nm (d^β_mn)*], where, α, β, γ belong to {x, y, z}
bc = 0
DO i_dir = 1, 3
DO n = 1, nmo
DO m = 1, nmo
IF (n == m) CYCLE
bc(i_dir, n) = bc(i_dir, n) &
+ 2*AIMAG(dip(1 + MOD(i_dir, 3), n, m)*dip(1 + MOD(i_dir + 1, 3), m, n))
! Compute the Berry curvature from the dipoles
! Ω^γ_n = Σ_m 2*Im[d^α_nm (d^β_mn)*], where, α, β, γ belong to {x, y, z}
bc = 0
DO i_dir = 1, 3
DO n = 1, nmo
DO m = 1, nmo
IF (n == m) CYCLE
bc(i_dir, n) = bc(i_dir, n) &
+ 2*AIMAG(dip(1 + MOD(i_dir, 3), n, m)*dip(1 + MOD(i_dir + 1, 3), m, n))
END DO
END DO
END DO
END DO
! Store the dipoles and berry curvature for each MPI rank
dipole_to_store(CEILING(REAL(ikp)/num_pe), :, :, :) = dip(:, :, :)
bc_to_store(CEILING(REAL(ikp)/num_pe), :, :) = bc(:, :)
! Store the dipoles and berry curvature for each MPI rank
dipole_to_store(ispin, CEILING(REAL(ikp)/num_pe), :, :, :) = dip(:, :, :)
bc_to_store(ispin, CEILING(REAL(ikp)/num_pe), :, :) = bc(:, :)
END DO
END DO
!$OMP END PARALLEL DO
!$OMP END DO
DEALLOCATE (dS_dk_i, C_dS_C, dH_dk_i, C_dH_C, CDC, dip, S_k, H_k, C_k, D_k, eigenvals, bc)
!$OMP END PARALLEL
ALLOCATE (dipole_to_print(3, nao, nao), source=z_zero)
ALLOCATE (bc_to_print(3, nao), source=0.0_dp)
DO ikp = 1, nkp
dipole_to_print = 0.0_dp
bc_to_print = 0.0_dp
IF (mod(ikp - 1, num_pe) == mepos) THEN
dipole_to_print(:, :, :) = dipole_to_store(CEILING(REAL(ikp)/num_pe), :, :, :)
bc_to_print(:, :) = bc_to_store(CEILING(REAL(ikp)/num_pe), :, :)
END IF
CALL para_env%sum(dipole_to_print)
CALL para_env%sum(bc_to_print)
IF (unit_number > 0) THEN
IF (special_pnts(ikp) /= "") WRITE (unit_number, "(/,2X,A,A)") &
"Special point: ", ADJUSTL(TRIM(special_pnts(ikp)))
WRITE (unit_number, "(/,1X,A,I3,1X,3(A,1F12.6))") &
"Kpoint:", ikp, ", kx:", xkp(1, ikp), ", ky:", xkp(2, ikp), ", kz:", xkp(3, ikp)
WRITE (unit_number, "(2X,A)") " kp n m Re(dx_nm) Im(dx_nm) &
& Re(dy_nm) Im(dy_nm) Re(dz_nm) Im(dz_nm)"
DO n = 1, nao
DO m = 1, nao
IF (n == m) CYCLE
WRITE (unit_number, "(1X,I4,2I3,6(G11.3))") ikp, n, m, dipole_to_print(1:3, n, m)
DO ispin = 1, nspin
CALL get_mo_set(mo_set=mos(ispin), homo=homo)
nmin = max(1, homo - (max_nmo - 1)/2)
nmax = min(nao, homo + max_nmo/2)
IF (max_nmo == 0) THEN
nmin = 1
nmax = nmo
END IF
dipole_to_print = 0.0_dp
bc_to_print = 0.0_dp
IF (mod(ikp - 1, num_pe) == mepos) THEN
dipole_to_print(:, :, :) = dipole_to_store(ispin, CEILING(REAL(ikp)/num_pe), :, :, :)
bc_to_print(:, :) = bc_to_store(ispin, CEILING(REAL(ikp)/num_pe), :, :)
END IF
CALL para_env%sum(dipole_to_print)
CALL para_env%sum(bc_to_print)
IF (unit_number > 0) THEN
IF (special_pnts(ikp) /= "") WRITE (unit_number, "(/,2X,A,A)") &
"Special point: ", ADJUSTL(TRIM(special_pnts(ikp)))
WRITE (unit_number, "(/,1X,A,I3,1X,3(A,1F12.6))") &
"Kpoint:", ikp, ", kx:", xkp(1, ikp), ", ky:", xkp(2, ikp), ", kz:", xkp(3, ikp)
IF (nspin > 1) WRITE (unit_number, "(/,2X,A,I2)") "Open Shell System. Spin:", ispin
WRITE (unit_number, "(2X,A)") " kp n m Re(dx_nm) Im(dx_nm) &
& Re(dy_nm) Im(dy_nm) Re(dz_nm) Im(dz_nm)"
DO n = nmin, nmax
DO m = nmin, nmax
IF (n == m) CYCLE
WRITE (unit_number, "(2X,I4,2I4,6(G11.3))") ikp, n, m, dipole_to_print(1:3, n, m)
END DO
END DO
END DO
WRITE (unit_number, "(/,1X,A)") "Berry Curvature"
WRITE (unit_number, "(2X,A)") " kp n YZ ZX XY"
DO n = 1, nao
WRITE (unit_number, "(2X,2I4,3(1X,G11.3))") &
ikp, n, bc_to_print(1, n), bc_to_print(2, n), bc_to_print(3, n)
END DO
END IF
WRITE (unit_number, "(/,1X,A)") "Berry Curvature"
WRITE (unit_number, "(2X,A)") " kp n YZ ZX XY"
DO n = nmin, nmax
WRITE (unit_number, "(2X,2I5,3(1X,G11.3))") &
ikp, n, bc_to_print(1, n), bc_to_print(2, n), bc_to_print(3, n)
END DO
END IF
END DO
END DO
DEALLOCATE (dipole_to_print, bc_to_print, eigenvals, bc, dS_dk_i, dH_dk_i, D_k)
DEALLOCATE (C_dS_C, C_dH_C, CDC, dip, S_k, H_k, C_k, S_rs, H_rs, D_rs, xkp, special_pnts)
DEALLOCATE (dipole_to_print, bc_to_print, bc_to_store, dipole_to_store)
DEALLOCATE (S_rs, H_rs, D_rs, special_pnts, xkp)
CALL dbcsr_deallocate_matrix_set(moments_rs_img)
CALL kpoint_release(kpoints_all)

9
src/qs_scf_post_gpw.F
View file

@ -1528,7 +1528,8 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_moments'
CHARACTER(LEN=default_path_length) :: filename
INTEGER :: handle, maxmom, reference, unit_nr
INTEGER :: handle, max_nmo, maxmom, reference, &
unit_nr
LOGICAL :: com_nl, do_kpoints, magnetic, periodic, &
second_ref_point, vel_reprs
REAL(KIND=dp), DIMENSION(:), POINTER :: ref_point
@ -1555,6 +1556,8 @@ CONTAINS
keyword_name="DFT%PRINT%MOMENTS%COM_NL")
second_ref_point = section_get_lval(section_vals=input, &
keyword_name="DFT%PRINT%MOMENTS%SECOND_REFERENCE_POINT")
max_nmo = section_get_ival(section_vals=input, &
keyword_name="DFT%PRINT%MOMENTS%MAX_NMO")
NULLIFY (ref_point)
CALL section_vals_val_get(input, "DFT%PRINT%MOMENTS%REF_POINT", r_vals=ref_point)
@ -1576,7 +1579,7 @@ CONTAINS
CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
IF (do_kpoints) THEN
CALL qs_moment_kpoints(qs_env, maxmom, reference, ref_point, unit_nr)
CALL qs_moment_kpoints(qs_env, maxmom, reference, ref_point, max_nmo, unit_nr)
ELSE
IF (periodic) THEN
CALL qs_moment_berry_phase(qs_env, magnetic, maxmom, reference, ref_point, unit_nr)
@ -1609,7 +1612,7 @@ CONTAINS
END IF
END IF
IF (do_kpoints) THEN
CALL qs_moment_kpoints(qs_env, maxmom, reference, ref_point, unit_nr)
CALL qs_moment_kpoints(qs_env, maxmom, reference, ref_point, max_nmo, unit_nr)
ELSE
IF (periodic) THEN
CALL qs_moment_berry_phase(qs_env, magnetic, maxmom, reference, ref_point, unit_nr)

90
tests/QS/regtest-moments-kpoints/CrSBr_open_shell.inp Normal file
View file

@ -0,0 +1,90 @@
&GLOBAL
PRINT_LEVEL low
PROJECT CrSBr_open_shell
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
MULTIPLICITY 9
POTENTIAL_FILE_NAME GTH_POTENTIALS
UKS TRUE
&KPOINTS
FULL_GRID T
SCHEME MONKHORST-PACK 4 4 1
&END KPOINTS
&MGRID
CUTOFF 400
REL_CUTOFF 80
&END MGRID
&POISSON
PERIODIC XYZ
&END POISSON
&PRINT
&MOMENTS
MAX_NMO 2
&KPOINT_SET
NPOINTS 1
SPECIAL_POINT -0.375 -0.375 0.000
&END KPOINT_SET
&END MOMENTS
&END PRINT
&QS
METHOD gpw
&END QS
&SCF
ADDED_MOS 700
EPS_SCF 1.0E+6
MAX_SCF 100
SCF_GUESS atomic
&DIAGONALIZATION
ALGORITHM STANDARD
EPS_ADAPT 0.01
&END DIAGONALIZATION
&MIXING
ALPHA 0.2
BETA 1.5
METHOD BROYDEN_MIXING
NBROYDEN 8
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 4.740980 3.546461 21.341806
ALPHA_BETA_GAMMA 90 90 90
PERIODIC XY
&END CELL
&COORD
Cr 2.37049022 0.00000000 9.63697202
Cr 0.00000000 1.77323028 11.70449892
S 2.37049022 1.77323028 11.23841756
S 0.00000000 0.00000000 10.10305256
Br 2.37049022 1.77323028 7.83774116
Br 0.00000000 0.00000000 13.50373080
&END COORD
&KIND Cr
BASIS_SET DZVP-MOLOPT-SR-GTH
MAGNETIZATION 4.0
POTENTIAL GTH-PBE-q14
&END KIND
&KIND S
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&KIND Br
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q7
&END KIND
&END SUBSYS
&END FORCE_EVAL

6
tests/QS/regtest-moments-kpoints/TEST_FILES.toml
View file

@ -10,6 +10,8 @@
# compute the dipole moments for kpoints provided via &KPOINTS in the &MOMENTS section
"C2_pbe_moment_kp.inp" = [{matcher="Dipole_at_kp_1", tol=1.0E-06, ref=0.344}]
# compute the dipole moments for kpoints provided via &KPOINT_SET in the &MOMENTS section
"C2_pbe_moment_kpset.inp" = [{matcher="BC_near_K_point", tol=1.0E+01, ref=-1050}]
# ensure matching of Berry Curvature
# and ensure matching of Berry Curvature
"C2_pbe_moment_kpset.inp" = [{matcher="BC_near_K_point", tol=1.0E-01, ref=-7100}]
# compute dipole for open shell system of monolayer CrSBr
"CrSBr_open_shell.inp" = [{matcher="Dipole_for_CrSBr", tol=1.0E-06, ref=-1.25}]
#EOF

7
tests/matchers.py
View file

@ -264,8 +264,11 @@ registry["M126"] = GenericMatcher(r" # Total charge ", col=5)
registry["M127"] = GenericMatcher(r"Checksum (Acoustic Sum Rule):", col=5)
# Dipole moment calculated at a specific k-point (-0.375,-0.375, 0.00)
registry["Dipole_at_kp_1"] = GenericMatcher(r" 1 1 2", col=4)
registry["Dipole_at_kp_1"] = GenericMatcher(r" 1 1 2", col=4)
# Dipole moment calculated at a specific k-point (-0.375,-0.375, 0.00)
registry["Dipole_for_CrSBr"] = GenericMatcher(r" 1 31 32", col=8)
# Berry curvature calculated from dipoles near K point in graphene BZ
registry["BC_near_K_point"] = GenericMatcher(r" 1 4", col=5)
registry["BC_near_K_point"] = GenericMatcher(r" 1 4", col=5)
# EOF