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Extend k-point symmetry backends to closed GENERAL sets (#5173)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
This commit is contained in:
Dynamics of Condensed Matter
GitHub
parent
c77770f004
commit
02caa0904f
13 changed files with 1303 additions and 82 deletions
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@ -1,8 +1,115 @@
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# K-Points
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Unfortunately no one has gotten around to writing this page yet :-(
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Periodic Quickstep calculations can sample the Brillouin zone through the `&DFT%KPOINTS` section.
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The most common setup is a Monkhorst-Pack mesh:
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In the meantime, the following links might be helpful:
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```text
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&DFT
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&KPOINTS
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SCHEME MONKHORST-PACK 6 6 6
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WAVEFUNCTIONS COMPLEX
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&END KPOINTS
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&END DFT
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```
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`SCHEME GAMMA` uses only the Gamma point. `SCHEME MONKHORST-PACK` and `SCHEME MACDONALD` generate
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regular meshes. `SCHEME GENERAL` uses explicitly listed k-points:
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```text
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&KPOINTS
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SCHEME GENERAL
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KPOINT 0.0 0.0 0.0 1.0
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KPOINT 0.5 0.0 0.0 1.0
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&END KPOINTS
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```
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K-points are given in reciprocal lattice-vector coordinates by default (`UNITS B_VECTOR`). Cartesian
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coordinates can be selected with `UNITS CART_BOHR` or `UNITS CART_ANGSTROM`.
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## Symmetry Reduction
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Atomic symmetry can reduce the number of k-points that have to be solved explicitly:
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```text
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&KPOINTS
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SCHEME MONKHORST-PACK 8 8 8
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SYMMETRY ON
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SYMMETRY_BACKEND SPGLIB
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WAVEFUNCTIONS COMPLEX
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&END KPOINTS
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```
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`SYMMETRY_BACKEND` selects the backend that provides and applies atom and k-point symmetry
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operations:
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- `K290`: the established CP2K default.
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- `SPGLIB`: use the space-group operations returned by SPGLIB, including fractional translations.
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`SYMMETRY_REDUCTION_METHOD` selects the method used to build the irreducible k-point set. If
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`SYMMETRY_BACKEND` is set explicitly and `SYMMETRY_REDUCTION_METHOD` is omitted, the reduction
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method follows the backend. `SYMMETRY_REDUCTION_METHOD SPGLIB` with `SYMMETRY_BACKEND K290` can be
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used as a comparison mode: SPGLIB proposes the k-point orbits, while only mappings represented by
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the K290 backend are used for the actual transformations.
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`INVERSION_SYMMETRY_ONLY ON` restricts the reduction to time-reversal/inversion symmetry.
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`FULL_GRID ON` disables symmetry reduction while still generating the regular mesh.
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For general atomic k-point symmetry, use complex wavefunctions. Real wavefunctions are only valid
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for Gamma and special k-points with real Bloch phases.
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## Explicit K-Point Sets
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`SCHEME GENERAL` can be used with symmetry reduction when the explicit k-point set is equally
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weighted and closed under the requested symmetry operations:
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```text
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&KPOINTS
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SCHEME GENERAL
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SYMMETRY ON
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SYMMETRY_BACKEND SPGLIB
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KPOINT -0.25 -0.25 -0.25 1.0
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KPOINT -0.25 -0.25 0.25 1.0
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KPOINT -0.25 0.25 -0.25 1.0
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KPOINT -0.25 0.25 0.25 1.0
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KPOINT 0.25 -0.25 -0.25 1.0
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KPOINT 0.25 -0.25 0.25 1.0
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KPOINT 0.25 0.25 -0.25 1.0
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KPOINT 0.25 0.25 0.25 1.0
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&END KPOINTS
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```
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The same closure requirement applies to K290, SPGLIB, and mixed SPGLIB-reduction/K290-backend
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setups. For band paths or other intentionally nonuniform explicit lists, keep `SYMMETRY OFF`,
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because the order and weights of the points are part of the requested property.
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## Cell Convention
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CP2K's k-point machinery assumes the standard CP2K cell convention: vector `A` lies along the
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Cartesian X axis and vector `B` lies in the XY plane. Using `ABC` together with `ALPHA_BETA_GAMMA`,
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or reading a CIF file, lets CP2K construct the cell in that convention from orientation-independent
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lattice parameters.
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## Moving Geometries
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For moving geometries (`GEO_OPT`, `CELL_OPT`, `MD`, and related run types), atomic k-point symmetry
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is rebuilt from the current cell and coordinates instead of reusing operations from the initial
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geometry. This applies to regular Monkhorst-Pack/MacDonald meshes and to closed `GENERAL` k-point
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sets. If the current geometry no longer supports a symmetry operation, the reduced set changes
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accordingly or the explicit `GENERAL` set is rejected if it is no longer symmetry-closed.
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`KEEP_SPACE_GROUP T` is the safest way to combine geometry optimization with full atomic k-point
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symmetry. `KEEP_SYMMETRY T` constrains the cell metric, but does not by itself keep atoms on
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space-group-related positions.
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## Wannier90
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The Wannier90 interface already has its own k-point path controlled by
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`DFT%PRINT%WANNIER90%MP_GRID`. It builds and diagonalizes a full Monkhorst-Pack grid for the
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Wannier90 export. Atomic k-point symmetry from the SCF setup is not reused, because Wannier90
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expects the full mesh and its nearest-neighbour connectivity. Explicit `SCHEME GENERAL` lists and
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symmetry-reduced SCF k-point sets are therefore not exported directly to Wannier90.
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## Related Pages
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- <https://www.cp2k.org/faq:kpoints>
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- [](hartree-fock/ri_kpoints)
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718
src/cryssym.F
718
src/cryssym.F
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@ -32,7 +32,7 @@ MODULE cryssym
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IMPLICIT NONE
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PRIVATE
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PUBLIC :: csym_type, release_csym_type, print_crys_symmetry, print_kp_symmetry
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PUBLIC :: crys_sym_gen, kpoint_gen
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PUBLIC :: crys_sym_gen, kpoint_gen, kpoint_gen_general
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CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cryssym'
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@ -47,6 +47,7 @@ MODULE cryssym
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LOGICAL :: inversion_only = .FALSE.
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LOGICAL :: spglib_reduction = .FALSE.
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LOGICAL :: spglib_backend = .FALSE.
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LOGICAL :: spglib_requested = .TRUE.
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INTEGER :: plevel = 0
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INTEGER :: punit = -1
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INTEGER :: istriz = -1
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@ -138,20 +139,22 @@ CONTAINS
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!> \param hmat ...
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!> \param delta ...
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!> \param iounit ...
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!> \param use_spglib ...
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! **************************************************************************************************
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SUBROUTINE crys_sym_gen(csym, scoor, types, hmat, delta, iounit)
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SUBROUTINE crys_sym_gen(csym, scoor, types, hmat, delta, iounit, use_spglib)
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TYPE(csym_type) :: csym
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REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: scoor
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INTEGER, DIMENSION(:), INTENT(IN) :: types
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REAL(KIND=dp), INTENT(IN) :: hmat(3, 3)
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REAL(KIND=dp), INTENT(IN), OPTIONAL :: delta
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INTEGER, INTENT(IN), OPTIONAL :: iounit
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LOGICAL, INTENT(IN), OPTIONAL :: use_spglib
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CHARACTER(LEN=*), PARAMETER :: routineN = 'crys_sym_gen'
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INTEGER :: handle, ierr, major, micro, minor, nat, &
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nop, tra_mat(3, 3)
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LOGICAL :: spglib
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LOGICAL :: my_use_spglib, spglib
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CALL timeset(routineN, handle)
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@ -187,37 +190,44 @@ CONTAINS
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csym%n_operations = 0
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!..try spglib
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major = spg_get_major_version()
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minor = spg_get_minor_version()
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micro = spg_get_micro_version()
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IF (major == 0) THEN
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CALL cp_warn(__LOCATION__, "Symmetry library SPGLIB not available")
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my_use_spglib = .TRUE.
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IF (PRESENT(use_spglib)) my_use_spglib = use_spglib
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csym%spglib_requested = my_use_spglib
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IF (.NOT. my_use_spglib) THEN
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spglib = .FALSE.
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ELSE
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spglib = .TRUE.
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CALL cite_reference(Togo2018)
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ierr = spg_get_international(csym%international_symbol, TRANSPOSE(hmat), scoor, types, nat, delta)
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IF (ierr == 0) THEN
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CALL cp_warn(__LOCATION__, "Symmetry Library SPGLIB failed")
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major = spg_get_major_version()
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minor = spg_get_minor_version()
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micro = spg_get_micro_version()
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IF (major == 0) THEN
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CALL cp_warn(__LOCATION__, "Symmetry library SPGLIB not available")
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spglib = .FALSE.
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ELSE
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nop = spg_get_multiplicity(TRANSPOSE(hmat), scoor, types, nat, delta)
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ALLOCATE (csym%rotations(3, 3, nop), csym%translations(3, nop))
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csym%n_operations = nop
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ierr = spg_get_symmetry(csym%rotations, csym%translations, nop, &
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TRANSPOSE(hmat), scoor, types, nat, delta)
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! Schoenflies Symbol
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csym%schoenflies = ' '
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ierr = spg_get_schoenflies(csym%schoenflies, TRANSPOSE(hmat), scoor, types, nat, delta)
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! Point Group
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csym%pointgroup_symbol = ' '
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tra_mat = 0
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ierr = spg_get_pointgroup(csym%pointgroup_symbol, tra_mat, &
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csym%rotations, csym%n_operations)
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spglib = .TRUE.
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CALL cite_reference(Togo2018)
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ierr = spg_get_international(csym%international_symbol, TRANSPOSE(hmat), scoor, types, nat, delta)
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IF (ierr == 0) THEN
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CALL cp_warn(__LOCATION__, "Symmetry Library SPGLIB failed")
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spglib = .FALSE.
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ELSE
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nop = spg_get_multiplicity(TRANSPOSE(hmat), scoor, types, nat, delta)
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ALLOCATE (csym%rotations(3, 3, nop), csym%translations(3, nop))
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csym%n_operations = nop
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ierr = spg_get_symmetry(csym%rotations, csym%translations, nop, &
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TRANSPOSE(hmat), scoor, types, nat, delta)
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! Schoenflies Symbol
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csym%schoenflies = ' '
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ierr = spg_get_schoenflies(csym%schoenflies, TRANSPOSE(hmat), scoor, types, nat, delta)
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! Point Group
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csym%pointgroup_symbol = ' '
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tra_mat = 0
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ierr = spg_get_pointgroup(csym%pointgroup_symbol, tra_mat, &
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csym%rotations, csym%n_operations)
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CALL strip_control_codes(csym%international_symbol)
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CALL strip_control_codes(csym%schoenflies)
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CALL strip_control_codes(csym%pointgroup_symbol)
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CALL strip_control_codes(csym%international_symbol)
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CALL strip_control_codes(csym%schoenflies)
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CALL strip_control_codes(csym%pointgroup_symbol)
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END IF
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END IF
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END IF
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csym%symlib = spglib
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@ -254,9 +264,7 @@ CONTAINS
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INTEGER :: handle, i, ik, j, nkp, nkpts
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INTEGER, ALLOCATABLE, DIMENSION(:) :: kpop, xptr
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LOGICAL :: fullmesh, gamma_mesh, inversion_only, &
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orthorhombic_cell, spglib_backend, &
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spglib_reduction
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REAL(KIND=dp) :: cell_eps
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spglib_backend, spglib_reduction
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REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: wkp
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REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: xkp
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@ -307,15 +315,15 @@ CONTAINS
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END IF
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csym%spglib_backend = spglib_backend
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cell_eps = 10.0_dp*csym%delta*MAX(1.0_dp, MAXVAL(ABS(csym%hmat)))
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orthorhombic_cell = ABS(csym%hmat(1, 2)) + ABS(csym%hmat(1, 3)) + &
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ABS(csym%hmat(2, 1)) + ABS(csym%hmat(2, 3)) + &
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ABS(csym%hmat(3, 1)) + ABS(csym%hmat(3, 2)) <= cell_eps
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IF (spglib_backend .AND. .NOT. spglib_reduction) THEN
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CALL cp_abort(__LOCATION__, &
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"SYMMETRY_BACKEND SPGLIB requires SYMMETRY_REDUCTION_METHOD SPGLIB")
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END IF
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IF (csym%istriz == 1 .AND. .NOT. fullmesh .AND. .NOT. inversion_only .AND. &
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(spglib_backend .OR. spglib_reduction) .AND. .NOT. csym%symlib) THEN
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CALL cp_abort(__LOCATION__, &
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"SPGLIB k-point symmetry was requested, but SPGLIB is not available")
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END IF
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csym%nkpoint = 0
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csym%mesh(1:3) = nk(1:3)
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@ -362,9 +370,8 @@ CONTAINS
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ELSE
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! no symmetry library is available
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CALL full_grid_gen(nk, xkp, wkp, shift, gamma_centered=gamma_mesh)
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IF (csym%istriz == 1 .AND. .NOT. fullmesh .AND. .NOT. inversion_only .AND. &
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orthorhombic_cell) THEN
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! fall back to the K290 atom mapping for simple cells when SPGLIB is not linked
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IF (csym%istriz == 1 .AND. .NOT. fullmesh .AND. .NOT. inversion_only) THEN
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! fall back to the K290 atom mapping when SPGLIB is not linked
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CALL kp_symmetry(csym, xkp, wkp, kpop, use_spglib_reduction=.FALSE.)
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ELSE IF (csym%istriz /= 1 .AND. fullmesh) THEN
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! full kpoint mesh is used
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@ -439,6 +446,116 @@ CONTAINS
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END SUBROUTINE kpoint_gen
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! **************************************************************************************************
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!> \brief Reduce an explicitly supplied GENERAL k-point set.
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!> \param csym ...
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!> \param xkp_in explicit k-point coordinates in reciprocal lattice coordinates
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!> \param wkp_in explicit k-point weights
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!> \param symm ...
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!> \param full_grid ...
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!> \param inversion_symmetry_only ...
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!> \param use_spglib_reduction ...
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!> \param use_spglib_backend ...
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! **************************************************************************************************
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SUBROUTINE kpoint_gen_general(csym, xkp_in, wkp_in, symm, full_grid, &
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inversion_symmetry_only, use_spglib_reduction, use_spglib_backend)
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TYPE(csym_type) :: csym
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REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: xkp_in
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REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: wkp_in
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LOGICAL, INTENT(IN), OPTIONAL :: symm, full_grid, &
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inversion_symmetry_only, &
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use_spglib_reduction, &
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use_spglib_backend
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CHARACTER(LEN=*), PARAMETER :: routineN = 'kpoint_gen_general'
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INTEGER :: handle, i, nfull
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LOGICAL :: atomic_symmetry, fullmesh, &
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inversion_only, spglib_backend, &
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spglib_reduction
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REAL(KIND=dp) :: weight_eps
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CALL timeset(routineN, handle)
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nfull = SIZE(wkp_in)
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CPASSERT(SIZE(xkp_in, 1) == 3)
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CPASSERT(SIZE(xkp_in, 2) == nfull)
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atomic_symmetry = .FALSE.
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IF (PRESENT(symm)) atomic_symmetry = symm
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csym%istriz = -1
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IF (atomic_symmetry) csym%istriz = 1
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fullmesh = .FALSE.
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IF (PRESENT(full_grid)) fullmesh = full_grid
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inversion_only = .FALSE.
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IF (PRESENT(inversion_symmetry_only)) inversion_only = inversion_symmetry_only
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spglib_reduction = .FALSE.
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IF (PRESENT(use_spglib_reduction)) spglib_reduction = use_spglib_reduction
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spglib_backend = .FALSE.
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IF (PRESENT(use_spglib_backend)) spglib_backend = use_spglib_backend
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csym%fullgrid = fullmesh
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csym%inversion_only = inversion_only
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csym%spglib_reduction = spglib_reduction
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csym%spglib_backend = spglib_backend
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csym%nkpoint = 0
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csym%mesh(1:3) = 0
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csym%nrtot = 0
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IF (ALLOCATED(csym%rt)) DEALLOCATE (csym%rt)
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IF (ALLOCATED(csym%vt)) DEALLOCATE (csym%vt)
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IF (ALLOCATED(csym%ibrot)) DEALLOCATE (csym%ibrot)
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IF (ALLOCATED(csym%f0)) DEALLOCATE (csym%f0)
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ALLOCATE (csym%rt(3, 3, 0), csym%vt(3, 0), csym%ibrot(0), csym%f0(csym%nat, 0))
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IF (ALLOCATED(csym%xkpoint)) DEALLOCATE (csym%xkpoint)
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IF (ALLOCATED(csym%wkpoint)) DEALLOCATE (csym%wkpoint)
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IF (ALLOCATED(csym%kpmesh)) DEALLOCATE (csym%kpmesh)
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IF (ALLOCATED(csym%kplink)) DEALLOCATE (csym%kplink)
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IF (ALLOCATED(csym%kpop)) DEALLOCATE (csym%kpop)
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ALLOCATE (csym%kpmesh(3, nfull), csym%kplink(2, nfull), csym%kpop(nfull))
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csym%kpmesh(1:3, 1:nfull) = xkp_in(1:3, 1:nfull)
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csym%kplink = 0
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csym%kpop = 1
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IF (.NOT. atomic_symmetry .OR. fullmesh) THEN
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csym%nkpoint = nfull
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ALLOCATE (csym%xkpoint(3, nfull), csym%wkpoint(nfull))
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csym%xkpoint(1:3, 1:nfull) = xkp_in(1:3, 1:nfull)
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csym%wkpoint(1:nfull) = wkp_in(1:nfull)
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DO i = 1, nfull
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csym%kplink(1:2, i) = i
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END DO
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ELSE IF (inversion_only) THEN
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CALL reduce_general_inversion(csym, xkp_in, wkp_in)
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ELSE
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weight_eps = MAX(1.e-12_dp, 10.0_dp*csym%delta)
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IF (ANY(ABS(wkp_in(1:nfull) - wkp_in(1)) > weight_eps)) THEN
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CALL cp_abort(__LOCATION__, &
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"KPOINTS%SYMMETRY with SCHEME GENERAL requires equal explicit weights.")
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END IF
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IF (spglib_backend) THEN
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IF (.NOT. csym%symlib) THEN
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CALL cp_abort(__LOCATION__, &
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"SCHEME GENERAL with SYMMETRY_BACKEND SPGLIB requires SPGLIB.")
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END IF
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CALL reduce_general_spglib(csym, xkp_in)
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ELSE IF (spglib_reduction) THEN
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IF (.NOT. csym%symlib) THEN
|
||||
CALL cp_abort(__LOCATION__, &
|
||||
"SCHEME GENERAL with SYMMETRY_REDUCTION_METHOD SPGLIB requires SPGLIB.")
|
||||
END IF
|
||||
CALL setup_k290_operations(csym)
|
||||
CALL reduce_general_spglib_k290(csym, xkp_in)
|
||||
ELSE
|
||||
CALL setup_k290_operations(csym)
|
||||
CALL reduce_general_k290(csym, xkp_in)
|
||||
END IF
|
||||
END IF
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
END SUBROUTINE kpoint_gen_general
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param csym ...
|
||||
|
|
@ -539,7 +656,7 @@ CONTAINS
|
|||
END DO
|
||||
csym%ibrot(1:nc) = ib(1:nc)
|
||||
|
||||
IF (csym%n_operations > nc) THEN
|
||||
IF (csym%n_operations > nc .AND. .NOT. spglib_reduction) THEN
|
||||
IF (ALLOCATED(srot)) DEALLOCATE (srot)
|
||||
ALLOCATE (srot(3, 3, csym%n_operations))
|
||||
CALL setup_spglib_operations(csym, srot, nrot)
|
||||
|
|
@ -599,6 +716,128 @@ CONTAINS
|
|||
|
||||
END SUBROUTINE kp_symmetry_spglib
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Store K290 atomic symmetry operations without reducing a generated mesh.
|
||||
!> \param csym ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE setup_k290_operations(csym)
|
||||
TYPE(csym_type) :: csym
|
||||
|
||||
INTEGER :: i, ihc, ihg, indpg, iou, iq1, iq2, iq3, &
|
||||
isy, li, nat, nc, nhash, nkpoint, nsp, &
|
||||
ntvec
|
||||
INTEGER, ALLOCATABLE, DIMENSION(:) :: includ, isc, list, lwght, ty
|
||||
INTEGER, ALLOCATABLE, DIMENSION(:, :) :: f0, lrot
|
||||
INTEGER, DIMENSION(48) :: ib
|
||||
REAL(KIND=dp) :: alat
|
||||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: rlist, rx, tvec, wvkl, xkapa
|
||||
REAL(KIND=dp), DIMENSION(3) :: a1, a2, a3, b1, b2, b3, origin, wvk0
|
||||
REAL(KIND=dp), DIMENSION(3, 3) :: strain
|
||||
REAL(KIND=dp), DIMENSION(3, 3, 48) :: r
|
||||
REAL(KIND=dp), DIMENSION(3, 48) :: vt
|
||||
|
||||
iou = csym%punit
|
||||
nat = csym%nat
|
||||
CALL setup_k290_lattice(csym, a1, a2, a3, b1, b2, b3, alat)
|
||||
iq1 = MAX(1, csym%mesh(1))
|
||||
iq2 = MAX(1, csym%mesh(2))
|
||||
iq3 = MAX(1, csym%mesh(3))
|
||||
nkpoint = MAX(10, 10*iq1*iq2*iq3)
|
||||
strain = 0.0_dp
|
||||
wvk0 = 0.0_dp
|
||||
|
||||
ALLOCATE (xkapa(3, nat), rx(3, nat), tvec(3, 200), ty(nat), isc(nat), f0(49, nat))
|
||||
ty(1:nat) = csym%atype(1:nat)
|
||||
nsp = MAXVAL(ty)
|
||||
DO i = 1, nat
|
||||
xkapa(1:3, i) = MATMUL(csym%hmat, csym%scoord(1:3, i))
|
||||
END DO
|
||||
nhash = 1000
|
||||
ALLOCATE (wvkl(3, nkpoint), rlist(3, nkpoint), includ(nkpoint), list(nhash + nkpoint))
|
||||
ALLOCATE (lrot(48, nkpoint), lwght(nkpoint))
|
||||
|
||||
IF (iou > 0) THEN
|
||||
WRITE (iou, '(/,(T2,A79))') &
|
||||
"*******************************************************************************", &
|
||||
"** Special K-Point Generation by K290 **", &
|
||||
"*******************************************************************************"
|
||||
END IF
|
||||
CALL cite_reference(Worlton1972)
|
||||
|
||||
CALL K290s(iou, nat, nkpoint, nsp, iq1, iq2, iq3, csym%istriz, &
|
||||
a1, a2, a3, alat, strain, xkapa, rx, tvec, &
|
||||
ty, isc, f0, ntvec, wvk0, wvkl, lwght, lrot, &
|
||||
nhash, includ, list, rlist, csym%delta)
|
||||
|
||||
CALL GROUP1s(0, a1, a2, a3, nat, ty, xkapa, b1, b2, b3, &
|
||||
ihg, ihc, isy, li, nc, indpg, ib, ntvec, &
|
||||
vt, f0, r, tvec, origin, rx, isc, csym%delta)
|
||||
|
||||
IF (iou > 0) THEN
|
||||
WRITE (iou, '((T2,A79))') &
|
||||
"*******************************************************************************", &
|
||||
"** Finished K290 **", &
|
||||
"*******************************************************************************"
|
||||
END IF
|
||||
|
||||
csym%nrtot = nc
|
||||
IF (ALLOCATED(csym%rt)) DEALLOCATE (csym%rt)
|
||||
IF (ALLOCATED(csym%vt)) DEALLOCATE (csym%vt)
|
||||
IF (ALLOCATED(csym%ibrot)) DEALLOCATE (csym%ibrot)
|
||||
IF (ALLOCATED(csym%f0)) DEALLOCATE (csym%f0)
|
||||
ALLOCATE (csym%rt(3, 3, nc), csym%vt(3, nc), csym%ibrot(nc))
|
||||
csym%vt(1:3, 1:nc) = vt(1:3, 1:nc)
|
||||
ALLOCATE (csym%f0(nat, nc))
|
||||
DO i = 1, nc
|
||||
csym%rt(1:3, 1:3, i) = r(1:3, 1:3, ib(i))
|
||||
csym%f0(1:nat, i) = f0(i, 1:nat)
|
||||
END DO
|
||||
csym%ibrot(1:nc) = ib(1:nc)
|
||||
|
||||
DEALLOCATE (xkapa, rx, tvec, ty, isc, f0)
|
||||
DEALLOCATE (wvkl, rlist, includ, list)
|
||||
DEALLOCATE (lrot, lwght)
|
||||
|
||||
END SUBROUTINE setup_k290_operations
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Return K290 lattice vectors and reciprocal vectors.
|
||||
!> \param csym ...
|
||||
!> \param a1 first lattice vector
|
||||
!> \param a2 second lattice vector
|
||||
!> \param a3 third lattice vector
|
||||
!> \param b1 first reciprocal lattice vector
|
||||
!> \param b2 second reciprocal lattice vector
|
||||
!> \param b3 third reciprocal lattice vector
|
||||
!> \param alat lattice scaling used by K290
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE setup_k290_lattice(csym, a1, a2, a3, b1, b2, b3, alat)
|
||||
TYPE(csym_type), INTENT(IN) :: csym
|
||||
REAL(KIND=dp), DIMENSION(3), INTENT(OUT) :: a1, a2, a3, b1, b2, b3
|
||||
REAL(KIND=dp), INTENT(OUT) :: alat
|
||||
|
||||
REAL(KIND=dp) :: volum
|
||||
|
||||
a1(1:3) = csym%hmat(1:3, 1)
|
||||
a2(1:3) = csym%hmat(1:3, 2)
|
||||
a3(1:3) = csym%hmat(1:3, 3)
|
||||
alat = csym%hmat(1, 1)
|
||||
volum = a1(1)*a2(2)*a3(3) + a2(1)*a3(2)*a1(3) + &
|
||||
a3(1)*a1(2)*a2(3) - a1(3)*a2(2)*a3(1) - &
|
||||
a2(3)*a3(2)*a1(1) - a3(3)*a1(2)*a2(1)
|
||||
volum = ABS(volum)
|
||||
b1(1) = (a2(2)*a3(3) - a2(3)*a3(2))/volum
|
||||
b1(2) = (a2(3)*a3(1) - a2(1)*a3(3))/volum
|
||||
b1(3) = (a2(1)*a3(2) - a2(2)*a3(1))/volum
|
||||
b2(1) = (a3(2)*a1(3) - a3(3)*a1(2))/volum
|
||||
b2(2) = (a3(3)*a1(1) - a3(1)*a1(3))/volum
|
||||
b2(3) = (a3(1)*a1(2) - a3(2)*a1(1))/volum
|
||||
b3(1) = (a1(2)*a2(3) - a1(3)*a2(2))/volum
|
||||
b3(2) = (a1(3)*a2(1) - a1(1)*a2(3))/volum
|
||||
b3(3) = (a1(1)*a2(2) - a1(2)*a2(1))/volum
|
||||
|
||||
END SUBROUTINE setup_k290_lattice
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Store usable SPGLIB space-group operations for k-point symmetry
|
||||
!> \param csym ...
|
||||
|
|
@ -879,6 +1118,372 @@ CONTAINS
|
|||
|
||||
END SUBROUTINE reduce_spglib_kpoint_mesh
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Reduce an explicit k-point set by inversion/time-reversal.
|
||||
!> \param csym ...
|
||||
!> \param xkp_full explicit k-point coordinates
|
||||
!> \param wkp_full explicit k-point weights
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE reduce_general_inversion(csym, xkp_full, wkp_full)
|
||||
TYPE(csym_type) :: csym
|
||||
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: xkp_full
|
||||
REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: wkp_full
|
||||
|
||||
INTEGER :: i, j, nfull, nred
|
||||
INTEGER, ALLOCATABLE, DIMENSION(:) :: rep
|
||||
LOGICAL, ALLOCATABLE, DIMENSION(:) :: used
|
||||
REAL(KIND=dp) :: eps
|
||||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: wred
|
||||
REAL(KIND=dp), DIMENSION(3) :: diff
|
||||
|
||||
nfull = SIZE(wkp_full)
|
||||
eps = MAX(1.e-12_dp, 10.0_dp*csym%delta)
|
||||
ALLOCATE (rep(nfull), used(nfull), wred(nfull))
|
||||
used = .FALSE.
|
||||
rep = 0
|
||||
wred = 0.0_dp
|
||||
nred = 0
|
||||
|
||||
DO i = 1, nfull
|
||||
IF (used(i)) CYCLE
|
||||
nred = nred + 1
|
||||
rep(nred) = i
|
||||
used(i) = .TRUE.
|
||||
csym%kplink(1, i) = i
|
||||
csym%kpop(i) = 1
|
||||
wred(nred) = wkp_full(i)
|
||||
DO j = i + 1, nfull
|
||||
IF (used(j)) CYCLE
|
||||
diff(1:3) = xkp_full(1:3, j) + xkp_full(1:3, i)
|
||||
diff(1:3) = diff(1:3) - ANINT(diff(1:3))
|
||||
IF (ALL(ABS(diff(1:3)) < eps)) THEN
|
||||
IF (ABS(wkp_full(j) - wkp_full(i)) > eps) THEN
|
||||
CALL cp_abort(__LOCATION__, &
|
||||
"KPOINTS%INVERSION_SYMMETRY_ONLY with SCHEME GENERAL requires "// &
|
||||
"equal weights for inversion-related k-points.")
|
||||
END IF
|
||||
used(j) = .TRUE.
|
||||
csym%kplink(1, j) = i
|
||||
csym%kpop(j) = -1
|
||||
wred(nred) = wred(nred) + wkp_full(j)
|
||||
END IF
|
||||
END DO
|
||||
END DO
|
||||
|
||||
csym%nkpoint = nred
|
||||
ALLOCATE (csym%xkpoint(3, nred), csym%wkpoint(nred))
|
||||
DO i = 1, nred
|
||||
csym%xkpoint(1:3, i) = xkp_full(1:3, rep(i))
|
||||
csym%wkpoint(i) = wred(i)
|
||||
END DO
|
||||
DO i = 1, nfull
|
||||
DO j = 1, nred
|
||||
IF (csym%kplink(1, i) == rep(j)) THEN
|
||||
csym%kplink(2, i) = j
|
||||
EXIT
|
||||
END IF
|
||||
END DO
|
||||
END DO
|
||||
|
||||
DEALLOCATE (rep, used, wred)
|
||||
|
||||
END SUBROUTINE reduce_general_inversion
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Reduce an explicit k-point set with K290 symmetry operations.
|
||||
!> \param csym ...
|
||||
!> \param xkp_full explicit k-point coordinates
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE reduce_general_k290(csym, xkp_full)
|
||||
TYPE(csym_type) :: csym
|
||||
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: xkp_full
|
||||
|
||||
INTEGER :: i, ibsign, iop, j, kr, nfull, nred
|
||||
INTEGER, ALLOCATABLE, DIMENSION(:) :: rep
|
||||
LOGICAL :: found
|
||||
LOGICAL, ALLOCATABLE, DIMENSION(:) :: used
|
||||
REAL(KIND=dp) :: alat, eps
|
||||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: wred
|
||||
REAL(KIND=dp), DIMENSION(3) :: a1, a2, a3, b1, b2, b3, diff, rr, wcart
|
||||
|
||||
nfull = SIZE(xkp_full, 2)
|
||||
eps = MAX(1.e-12_dp, 10.0_dp*csym%delta)
|
||||
CALL setup_k290_lattice(csym, a1, a2, a3, b1, b2, b3, alat)
|
||||
|
||||
ALLOCATE (rep(nfull), used(nfull), wred(nfull))
|
||||
used = .FALSE.
|
||||
rep = 0
|
||||
wred = 0.0_dp
|
||||
nred = 0
|
||||
|
||||
DO i = 1, nfull
|
||||
IF (used(i)) CYCLE
|
||||
nred = nred + 1
|
||||
rep(nred) = i
|
||||
used(i) = .TRUE.
|
||||
csym%kplink(1, i) = i
|
||||
csym%kpop(i) = 1
|
||||
wred(nred) = 1.0_dp
|
||||
|
||||
DO iop = 1, csym%nrtot
|
||||
DO ibsign = 1, 2
|
||||
kr = csym%ibrot(iop)
|
||||
wcart(1:3) = alat*(xkp_full(1, i)*b1(1:3) + &
|
||||
xkp_full(2, i)*b2(1:3) + &
|
||||
xkp_full(3, i)*b3(1:3))
|
||||
wcart(1:3) = kp_apply_operation(wcart(1:3), csym%rt(1:3, 1:3, iop))
|
||||
IF (ibsign == 2) THEN
|
||||
wcart(1:3) = -wcart(1:3)
|
||||
kr = -kr
|
||||
END IF
|
||||
rr(1) = DOT_PRODUCT(a1(1:3), wcart(1:3))/alat
|
||||
rr(2) = DOT_PRODUCT(a2(1:3), wcart(1:3))/alat
|
||||
rr(3) = DOT_PRODUCT(a3(1:3), wcart(1:3))/alat
|
||||
|
||||
found = .FALSE.
|
||||
DO j = 1, nfull
|
||||
diff(1:3) = xkp_full(1:3, j) - rr(1:3)
|
||||
diff(1:3) = diff(1:3) - ANINT(diff(1:3))
|
||||
IF (ALL(ABS(diff(1:3)) < eps)) THEN
|
||||
found = .TRUE.
|
||||
IF (.NOT. used(j)) THEN
|
||||
used(j) = .TRUE.
|
||||
csym%kplink(1, j) = i
|
||||
csym%kpop(j) = kr
|
||||
wred(nred) = wred(nred) + 1.0_dp
|
||||
ELSE
|
||||
CPASSERT(csym%kplink(1, j) == i)
|
||||
END IF
|
||||
EXIT
|
||||
END IF
|
||||
END DO
|
||||
IF (.NOT. found) THEN
|
||||
CALL cp_abort(__LOCATION__, &
|
||||
"KPOINTS%SYMMETRY with SCHEME GENERAL requires the explicit k-point set "// &
|
||||
"to be closed under the K290 symmetry operations.")
|
||||
END IF
|
||||
END DO
|
||||
END DO
|
||||
END DO
|
||||
|
||||
CALL store_general_reduction(csym, xkp_full, rep, wred, nred)
|
||||
|
||||
DEALLOCATE (rep, used, wred)
|
||||
|
||||
END SUBROUTINE reduce_general_k290
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Reduce an explicit k-point set with SPGLIB symmetry operations.
|
||||
!> \param csym ...
|
||||
!> \param xkp_full explicit k-point coordinates
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE reduce_general_spglib(csym, xkp_full)
|
||||
TYPE(csym_type) :: csym
|
||||
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: xkp_full
|
||||
|
||||
INTEGER :: i, iop, isign, j, kr, nfull, nred, nrot
|
||||
INTEGER, ALLOCATABLE, DIMENSION(:) :: rep
|
||||
INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: srot
|
||||
INTEGER, DIMENSION(3, 3) :: krot
|
||||
LOGICAL :: found
|
||||
LOGICAL, ALLOCATABLE, DIMENSION(:) :: used
|
||||
REAL(KIND=dp) :: eps
|
||||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: wred
|
||||
REAL(KIND=dp), DIMENSION(3) :: diff, rr
|
||||
|
||||
nfull = SIZE(xkp_full, 2)
|
||||
eps = MAX(1.e-12_dp, 10.0_dp*csym%delta)
|
||||
ALLOCATE (srot(3, 3, csym%n_operations))
|
||||
CALL setup_spglib_operations(csym, srot, nrot)
|
||||
|
||||
ALLOCATE (rep(nfull), used(nfull), wred(nfull))
|
||||
used = .FALSE.
|
||||
rep = 0
|
||||
wred = 0.0_dp
|
||||
nred = 0
|
||||
|
||||
DO i = 1, nfull
|
||||
IF (used(i)) CYCLE
|
||||
nred = nred + 1
|
||||
rep(nred) = i
|
||||
used(i) = .TRUE.
|
||||
csym%kplink(1, i) = i
|
||||
csym%kpop(i) = 1
|
||||
wred(nred) = 1.0_dp
|
||||
|
||||
DO iop = 1, nrot
|
||||
kr = csym%ibrot(iop)
|
||||
krot = reciprocal_rotation(srot(:, :, kr))
|
||||
DO isign = 1, 2
|
||||
rr(1:3) = MATMUL(REAL(krot(1:3, 1:3), KIND=dp), xkp_full(1:3, i))
|
||||
IF (isign == 2) THEN
|
||||
rr(1:3) = -rr(1:3)
|
||||
kr = -csym%ibrot(iop)
|
||||
ELSE
|
||||
kr = csym%ibrot(iop)
|
||||
END IF
|
||||
|
||||
found = .FALSE.
|
||||
DO j = 1, nfull
|
||||
diff(1:3) = xkp_full(1:3, j) - rr(1:3)
|
||||
diff(1:3) = diff(1:3) - ANINT(diff(1:3))
|
||||
IF (ALL(ABS(diff(1:3)) < eps)) THEN
|
||||
found = .TRUE.
|
||||
IF (.NOT. used(j)) THEN
|
||||
used(j) = .TRUE.
|
||||
csym%kplink(1, j) = i
|
||||
csym%kpop(j) = kr
|
||||
wred(nred) = wred(nred) + 1.0_dp
|
||||
ELSE
|
||||
CPASSERT(csym%kplink(1, j) == i)
|
||||
END IF
|
||||
EXIT
|
||||
END IF
|
||||
END DO
|
||||
IF (.NOT. found) THEN
|
||||
CALL cp_abort(__LOCATION__, &
|
||||
"KPOINTS%SYMMETRY with SCHEME GENERAL requires the explicit k-point set "// &
|
||||
"to be closed under the requested symmetry operations.")
|
||||
END IF
|
||||
END DO
|
||||
END DO
|
||||
END DO
|
||||
|
||||
CALL store_general_reduction(csym, xkp_full, rep, wred, nred)
|
||||
|
||||
DEALLOCATE (rep, srot, used, wred)
|
||||
|
||||
END SUBROUTINE reduce_general_spglib
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Reduce an explicit k-point set with SPGLIB rotations and K290 operations.
|
||||
!> \param csym ...
|
||||
!> \param xkp_full explicit k-point coordinates
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE reduce_general_spglib_k290(csym, xkp_full)
|
||||
TYPE(csym_type) :: csym
|
||||
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: xkp_full
|
||||
|
||||
INTEGER :: i, iop, isign, j, k290_op, nfull, nred, &
|
||||
nrot, nskipped
|
||||
INTEGER, ALLOCATABLE, DIMENSION(:) :: rep
|
||||
INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: srot
|
||||
INTEGER, DIMENSION(3, 3) :: krot
|
||||
LOGICAL :: found, valid
|
||||
LOGICAL, ALLOCATABLE, DIMENSION(:) :: used
|
||||
REAL(KIND=dp) :: alat, eps
|
||||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: wred
|
||||
REAL(KIND=dp), DIMENSION(3) :: a1, a2, a3, b1, b2, b3, diff, rr
|
||||
|
||||
nfull = SIZE(xkp_full, 2)
|
||||
eps = MAX(1.e-12_dp, 10.0_dp*csym%delta)
|
||||
CALL setup_k290_lattice(csym, a1, a2, a3, b1, b2, b3, alat)
|
||||
ALLOCATE (srot(3, 3, csym%n_operations))
|
||||
CALL setup_spglib_reduction_rotations(csym, srot, nrot)
|
||||
|
||||
ALLOCATE (rep(nfull), used(nfull), wred(nfull))
|
||||
used = .FALSE.
|
||||
rep = 0
|
||||
wred = 0.0_dp
|
||||
nred = 0
|
||||
nskipped = 0
|
||||
|
||||
DO i = 1, nfull
|
||||
IF (used(i)) CYCLE
|
||||
nred = nred + 1
|
||||
rep(nred) = i
|
||||
used(i) = .TRUE.
|
||||
csym%kplink(1, i) = i
|
||||
csym%kpop(i) = 1
|
||||
wred(nred) = 1.0_dp
|
||||
|
||||
DO iop = 1, nrot
|
||||
krot = reciprocal_rotation(srot(:, :, iop))
|
||||
DO isign = 1, 2
|
||||
rr(1:3) = MATMUL(REAL(krot(1:3, 1:3), KIND=dp), xkp_full(1:3, i))
|
||||
IF (isign == 2) rr(1:3) = -rr(1:3)
|
||||
|
||||
found = .FALSE.
|
||||
DO j = 1, nfull
|
||||
diff(1:3) = xkp_full(1:3, j) - rr(1:3)
|
||||
diff(1:3) = diff(1:3) - ANINT(diff(1:3))
|
||||
IF (ALL(ABS(diff(1:3)) < eps)) THEN
|
||||
found = .TRUE.
|
||||
CALL find_k290_kpoint_operation(csym, xkp_full(1:3, i), xkp_full(1:3, j), &
|
||||
a1, a2, a3, b1, b2, b3, alat, &
|
||||
k290_op, valid)
|
||||
IF (.NOT. valid) THEN
|
||||
nskipped = nskipped + 1
|
||||
EXIT
|
||||
END IF
|
||||
IF (.NOT. used(j)) THEN
|
||||
used(j) = .TRUE.
|
||||
csym%kplink(1, j) = i
|
||||
csym%kpop(j) = k290_op
|
||||
wred(nred) = wred(nred) + 1.0_dp
|
||||
ELSE
|
||||
CPASSERT(csym%kplink(1, j) == i)
|
||||
END IF
|
||||
EXIT
|
||||
END IF
|
||||
END DO
|
||||
IF (.NOT. found) THEN
|
||||
CALL cp_abort(__LOCATION__, &
|
||||
"KPOINTS%SYMMETRY with SCHEME GENERAL requires the explicit k-point set "// &
|
||||
"to be closed under the SPGLIB symmetry operations.")
|
||||
END IF
|
||||
END DO
|
||||
END DO
|
||||
END DO
|
||||
|
||||
IF (nskipped > 0) THEN
|
||||
CALL cp_warn(__LOCATION__, &
|
||||
"Some SPGLIB k-point mappings are not represented by the K290 backend; "// &
|
||||
"the GENERAL k-point set was reduced only by the compatible mappings.")
|
||||
END IF
|
||||
|
||||
CALL store_general_reduction(csym, xkp_full, rep, wred, nred)
|
||||
|
||||
DEALLOCATE (rep, srot, used, wred)
|
||||
|
||||
END SUBROUTINE reduce_general_spglib_k290
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Store reduced GENERAL k-point representatives.
|
||||
!> \param csym ...
|
||||
!> \param xkp_full explicit k-point coordinates
|
||||
!> \param rep representative indices
|
||||
!> \param wred representative multiplicities
|
||||
!> \param nred number of reduced representatives
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE store_general_reduction(csym, xkp_full, rep, wred, nred)
|
||||
TYPE(csym_type) :: csym
|
||||
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: xkp_full
|
||||
INTEGER, DIMENSION(:), INTENT(IN) :: rep
|
||||
REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: wred
|
||||
INTEGER, INTENT(IN) :: nred
|
||||
|
||||
INTEGER :: i, j, nfull
|
||||
|
||||
nfull = SIZE(xkp_full, 2)
|
||||
csym%nkpoint = nred
|
||||
ALLOCATE (csym%xkpoint(3, nred), csym%wkpoint(nred))
|
||||
DO i = 1, nred
|
||||
csym%xkpoint(1:3, i) = xkp_full(1:3, rep(i))
|
||||
csym%wkpoint(i) = wred(i)
|
||||
END DO
|
||||
DO i = 1, nfull
|
||||
DO j = 1, nred
|
||||
IF (csym%kplink(1, i) == rep(j)) THEN
|
||||
csym%kplink(2, i) = j
|
||||
EXIT
|
||||
END IF
|
||||
END DO
|
||||
CPASSERT(csym%kplink(2, i) /= 0)
|
||||
END DO
|
||||
|
||||
END SUBROUTINE store_general_reduction
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Reduce a k-point mesh with SPGLIB rotations and K290 operations
|
||||
!> \param csym ...
|
||||
|
|
@ -906,7 +1511,8 @@ CONTAINS
|
|||
REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: a1, a2, a3, b1, b2, b3
|
||||
REAL(KIND=dp), INTENT(IN) :: alat
|
||||
|
||||
INTEGER :: i, iop, isign, j, k290_op, nkpts
|
||||
INTEGER :: i, iop, isign, j, k290_op, nkpts, &
|
||||
nskipped
|
||||
INTEGER, DIMENSION(3, 3) :: krot
|
||||
LOGICAL :: valid
|
||||
REAL(KIND=dp) :: eps
|
||||
|
|
@ -914,6 +1520,7 @@ CONTAINS
|
|||
|
||||
nkpts = SIZE(wkp)
|
||||
eps = MAX(1.e-12_dp, 10.0_dp*csym%delta)
|
||||
nskipped = 0
|
||||
|
||||
wkp = 0.0_dp
|
||||
kpop = 0
|
||||
|
|
@ -946,8 +1553,8 @@ CONTAINS
|
|||
a1, a2, a3, b1, b2, b3, alat, &
|
||||
k290_op, valid)
|
||||
IF (.NOT. valid) THEN
|
||||
CALL cp_abort(__LOCATION__, &
|
||||
"SPGLIB k-point mapping is not represented by K290 backend")
|
||||
nskipped = nskipped + 1
|
||||
EXIT
|
||||
END IF
|
||||
csym%kplink(1, j) = i
|
||||
wkp(i) = wkp(i) + 1.0_dp
|
||||
|
|
@ -964,6 +1571,11 @@ CONTAINS
|
|||
CPASSERT(csym%kplink(1, i) /= 0)
|
||||
CPASSERT(kpop(i) /= 0)
|
||||
END DO
|
||||
IF (nskipped > 0) THEN
|
||||
CALL cp_warn(__LOCATION__, &
|
||||
"Some SPGLIB k-point mappings are not represented by the K290 backend; "// &
|
||||
"the mesh was reduced only by the compatible mappings.")
|
||||
END IF
|
||||
|
||||
END SUBROUTINE reduce_spglib_kpoint_mesh_k290
|
||||
|
||||
|
|
@ -1293,7 +1905,11 @@ CONTAINS
|
|||
END DO
|
||||
END IF
|
||||
ELSE
|
||||
WRITE (iunit, "(T2,A)") "SPGLIB for Crystal Symmetry Information determination is not availale"
|
||||
IF (csym%spglib_requested) THEN
|
||||
WRITE (iunit, "(T2,A)") "SPGLIB for Crystal Symmetry Information determination is not available"
|
||||
ELSE
|
||||
WRITE (iunit, "(T2,A)") "SPGLIB Crystal Symmetry Information was not requested"
|
||||
END IF
|
||||
END IF
|
||||
END IF
|
||||
|
||||
|
|
@ -1306,7 +1922,7 @@ CONTAINS
|
|||
SUBROUTINE print_kp_symmetry(csym)
|
||||
TYPE(csym_type), INTENT(IN) :: csym
|
||||
|
||||
INTEGER :: i, iunit, nat, plevel
|
||||
INTEGER :: i, iunit, nat, nmesh, plevel
|
||||
|
||||
iunit = csym%punit
|
||||
IF (iunit >= 0) THEN
|
||||
|
|
@ -1317,9 +1933,15 @@ CONTAINS
|
|||
DO i = 1, csym%nkpoint
|
||||
WRITE (iunit, '(T2,i10,3F10.5,T71,I10)') i, csym%xkpoint(1:3, i), NINT(csym%wkpoint(i))
|
||||
END DO
|
||||
WRITE (iunit, '(/,A,T63,3I6)') " K-point Mesh: ", csym%mesh(1), csym%mesh(2), csym%mesh(3)
|
||||
nmesh = csym%mesh(1)*csym%mesh(2)*csym%mesh(3)
|
||||
IF (nmesh > 0) THEN
|
||||
WRITE (iunit, '(/,A,T63,3I6)') " K-point Mesh: ", csym%mesh(1), csym%mesh(2), csym%mesh(3)
|
||||
ELSE
|
||||
nmesh = SIZE(csym%kpmesh, 2)
|
||||
WRITE (iunit, '(/,A,T70,I10)') " Explicit K-point Set: ", nmesh
|
||||
END IF
|
||||
WRITE (iunit, '(T19,A,T54,A)') " Wavevector Basis ", " Special Points Rotation"
|
||||
DO i = 1, csym%mesh(1)*csym%mesh(2)*csym%mesh(3)
|
||||
DO i = 1, nmesh
|
||||
WRITE (iunit, '(T2,i10,3F10.5,T45,3I12)') i, csym%kpmesh(1:3, i), &
|
||||
csym%kplink(1:2, i), csym%kpop(i)
|
||||
END DO
|
||||
|
|
|
|||
|
|
@ -592,7 +592,8 @@ CONTAINS
|
|||
CALL get_kpoint_info(kpoints, kp_scheme=kp_scheme, symmetry=kpoint_symmetry, full_grid=full_grid, &
|
||||
inversion_symmetry_only=inversion_symmetry_only)
|
||||
IF (.NOT. kpoint_symmetry) RETURN
|
||||
IF (TRIM(kp_scheme) /= "MONKHORST-PACK" .AND. TRIM(kp_scheme) /= "MACDONALD") RETURN
|
||||
IF (TRIM(kp_scheme) /= "MONKHORST-PACK" .AND. TRIM(kp_scheme) /= "MACDONALD" .AND. &
|
||||
TRIM(kp_scheme) /= "GENERAL") RETURN
|
||||
|
||||
input_full_grid = full_grid
|
||||
input_inversion_symmetry_only = inversion_symmetry_only
|
||||
|
|
|
|||
|
|
@ -92,8 +92,8 @@ CONTAINS
|
|||
"For `MONKHORST-PACK` the number of k points in all 3 dimensions has to"// &
|
||||
" be supplied along with the keyword. For `MACDONALD` also the list of shifts."// &
|
||||
" E.g. `MONKHORST-PACK 12 12 8`, `MACDONALD 4 4 4 0.25 0.25 0.25`."// &
|
||||
" `GENERAL` uses the explicitly listed k-points as supplied and does not apply"// &
|
||||
" SYMMETRY_BACKEND or SYMMETRY_REDUCTION_METHOD.", &
|
||||
" `GENERAL` uses explicitly listed k-points. If symmetry reduction is requested,"// &
|
||||
" the explicit set must be equally weighted and closed under the selected operations.", &
|
||||
usage="SCHEME {KPMETHOD} {integer} {integer} ..", &
|
||||
citations=[Monkhorst1976, MacDonald1978], &
|
||||
n_var=-1, type_of_var=char_t)
|
||||
|
|
@ -164,8 +164,8 @@ CONTAINS
|
|||
description="Select the backend used to provide and apply atomic "// &
|
||||
"k-point symmetry operations. K290 is the established default. "// &
|
||||
"SPGLIB uses the symmetry operations returned by SPGLIB, including "// &
|
||||
"their fractional translations. This applies to Monkhorst-Pack and MacDonald "// &
|
||||
"meshes. For GENERAL, the explicit k-point list is used as supplied. If "// &
|
||||
"their fractional translations. This applies to Monkhorst-Pack, MacDonald, and "// &
|
||||
"closed GENERAL k-point sets. If "// &
|
||||
"SYMMETRY_REDUCTION_METHOD is not specified, it follows the selected backend.", &
|
||||
usage="SYMMETRY_BACKEND K290", type_of_var=enum_t, &
|
||||
enum_c_vals=s2a("K290", "SPGLIB"), &
|
||||
|
|
@ -180,7 +180,8 @@ CONTAINS
|
|||
description="Select the method used to reduce Monkhorst-Pack and MacDonald "// &
|
||||
"k-point meshes when atomic symmetry is enabled. K290 is the established "// &
|
||||
"default. SPGLIB uses the symmetry operations returned by SPGLIB for the "// &
|
||||
"k-point reduction. GENERAL k-point lists are not reduced. With "// &
|
||||
"k-point reduction. GENERAL k-point lists can be reduced when the explicit set is "// &
|
||||
"equally weighted and closed under the selected operations. With "// &
|
||||
"SYMMETRY_BACKEND K290 this can be used as a comparison mode using K290 "// &
|
||||
"operations for SPGLIB-generated mappings.", &
|
||||
usage="SYMMETRY_REDUCTION_METHOD K290", type_of_var=enum_t, &
|
||||
|
|
|
|||
|
|
@ -46,6 +46,7 @@ MODULE kpoint_methods
|
|||
USE cryssym, ONLY: crys_sym_gen,&
|
||||
csym_type,&
|
||||
kpoint_gen,&
|
||||
kpoint_gen_general,&
|
||||
print_crys_symmetry,&
|
||||
print_kp_symmetry,&
|
||||
release_csym_type
|
||||
|
|
@ -54,9 +55,7 @@ MODULE kpoint_methods
|
|||
smear_gaussian,&
|
||||
smear_mp,&
|
||||
smear_mv
|
||||
USE input_cp2k_kpoints, ONLY: use_k290_kpoint_backend,&
|
||||
use_k290_kpoint_symmetry,&
|
||||
use_spglib_kpoint_backend,&
|
||||
USE input_cp2k_kpoints, ONLY: use_spglib_kpoint_backend,&
|
||||
use_spglib_kpoint_symmetry
|
||||
USE kinds, ONLY: dp
|
||||
USE kpoint_types, ONLY: get_kpoint_info,&
|
||||
|
|
@ -134,6 +133,8 @@ CONTAINS
|
|||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: coord, scoord
|
||||
REAL(KIND=dp), DIMENSION(3) :: srot
|
||||
REAL(KIND=dp), DIMENSION(3, 3) :: srotmat
|
||||
REAL(KIND=dp), DIMENSION(:), POINTER :: wkp_full
|
||||
REAL(KIND=dp), DIMENSION(:, :), POINTER :: xkp_full
|
||||
TYPE(csym_type) :: crys_sym
|
||||
TYPE(kpoint_sym_type), POINTER :: kpsym
|
||||
|
||||
|
|
@ -187,7 +188,8 @@ CONTAINS
|
|||
agauge(1:3, i) = -FLOOR(scoord(1:3, i) + 0.5_dp - kpoint%eps_geo)
|
||||
END DO
|
||||
|
||||
CALL crys_sym_gen(crys_sym, scoord, atype, cell%hmat, delta=kpoint%eps_geo, iounit=iounit)
|
||||
CALL crys_sym_gen(crys_sym, scoord, atype, cell%hmat, delta=kpoint%eps_geo, iounit=iounit, &
|
||||
use_spglib=kpoint%symmetry)
|
||||
CALL kpoint_gen(crys_sym, kpoint%nkp_grid, symm=kpoint%symmetry, shift=kpoint%kp_shift, &
|
||||
full_grid=kpoint%full_grid, gamma_centered=kpoint%gamma_centered, &
|
||||
inversion_symmetry_only=kpoint%inversion_symmetry_only, &
|
||||
|
|
@ -276,23 +278,145 @@ CONTAINS
|
|||
DEALLOCATE (agauge)
|
||||
|
||||
CASE ("GENERAL")
|
||||
IF (kpoint%symmetry) THEN
|
||||
CALL cp_abort(__LOCATION__, &
|
||||
"KPOINTS%SYMMETRY is not supported with SCHEME GENERAL; "// &
|
||||
"explicit k-points are used as supplied.")
|
||||
NULLIFY (xkp_full, wkp_full)
|
||||
IF (ASSOCIATED(kpoint%xkp_input)) THEN
|
||||
xkp_full => kpoint%xkp_input
|
||||
wkp_full => kpoint%wkp_input
|
||||
ELSE
|
||||
xkp_full => kpoint%xkp
|
||||
wkp_full => kpoint%wkp
|
||||
END IF
|
||||
IF (kpoint%symmetry_backend /= use_k290_kpoint_backend .OR. &
|
||||
kpoint%symmetry_reduction_method /= use_k290_kpoint_symmetry) THEN
|
||||
CALL cp_warn(__LOCATION__, &
|
||||
"KPOINTS%SYMMETRY_BACKEND and SYMMETRY_REDUCTION_METHOD are ignored with "// &
|
||||
"SCHEME GENERAL; explicit k-points are used as supplied.")
|
||||
CPASSERT(ASSOCIATED(xkp_full))
|
||||
CPASSERT(ASSOCIATED(wkp_full))
|
||||
IF (.NOT. ASSOCIATED(kpoint%xkp_input)) THEN
|
||||
ALLOCATE (kpoint%xkp_input(3, SIZE(wkp_full)), kpoint%wkp_input(SIZE(wkp_full)))
|
||||
kpoint%xkp_input(1:3, 1:SIZE(wkp_full)) = xkp_full(1:3, 1:SIZE(wkp_full))
|
||||
kpoint%wkp_input(1:SIZE(wkp_full)) = wkp_full(1:SIZE(wkp_full))
|
||||
xkp_full => kpoint%xkp_input
|
||||
wkp_full => kpoint%wkp_input
|
||||
END IF
|
||||
IF (.NOT. kpoint%symmetry) THEN
|
||||
IF (.NOT. ASSOCIATED(kpoint%xkp)) THEN
|
||||
kpoint%nkp = SIZE(wkp_full)
|
||||
ALLOCATE (kpoint%xkp(3, kpoint%nkp), kpoint%wkp(kpoint%nkp))
|
||||
kpoint%xkp(1:3, 1:kpoint%nkp) = xkp_full(1:3, 1:kpoint%nkp)
|
||||
kpoint%wkp(1:kpoint%nkp) = wkp_full(1:kpoint%nkp)
|
||||
END IF
|
||||
! default: no symmetry settings
|
||||
ALLOCATE (kpoint%kp_sym(kpoint%nkp))
|
||||
DO i = 1, kpoint%nkp
|
||||
NULLIFY (kpoint%kp_sym(i)%kpoint_sym)
|
||||
CALL kpoint_sym_create(kpoint%kp_sym(i)%kpoint_sym)
|
||||
END DO
|
||||
ELSE
|
||||
IF (kpoint%verbose) THEN
|
||||
iounit = cp_logger_get_default_io_unit()
|
||||
ELSE
|
||||
iounit = -1
|
||||
END IF
|
||||
natom = SIZE(particle_set)
|
||||
ALLOCATE (scoord(3, natom), atype(natom))
|
||||
DO i = 1, natom
|
||||
CALL get_atomic_kind(atomic_kind=particle_set(i)%atomic_kind, kind_number=atype(i))
|
||||
CALL real_to_scaled(scoord(1:3, i), particle_set(i)%r(1:3), cell)
|
||||
END DO
|
||||
ALLOCATE (kpoint%atype(natom))
|
||||
kpoint%atype = atype
|
||||
ALLOCATE (agauge(3, natom))
|
||||
DO i = 1, natom
|
||||
agauge(1:3, i) = -FLOOR(scoord(1:3, i) + 0.5_dp - kpoint%eps_geo)
|
||||
END DO
|
||||
|
||||
CALL crys_sym_gen(crys_sym, scoord, atype, cell%hmat, delta=kpoint%eps_geo, iounit=iounit, &
|
||||
use_spglib=(kpoint%symmetry_backend == use_spglib_kpoint_backend .OR. &
|
||||
kpoint%symmetry_reduction_method == use_spglib_kpoint_symmetry))
|
||||
CALL kpoint_gen_general(crys_sym, xkp_full, wkp_full, symm=kpoint%symmetry, &
|
||||
full_grid=kpoint%full_grid, &
|
||||
inversion_symmetry_only=kpoint%inversion_symmetry_only, &
|
||||
use_spglib_reduction= &
|
||||
kpoint%symmetry_reduction_method == use_spglib_kpoint_symmetry, &
|
||||
use_spglib_backend=kpoint%symmetry_backend == use_spglib_kpoint_backend)
|
||||
IF (ASSOCIATED(kpoint%xkp)) THEN
|
||||
DEALLOCATE (kpoint%xkp)
|
||||
NULLIFY (kpoint%xkp)
|
||||
END IF
|
||||
IF (ASSOCIATED(kpoint%wkp)) THEN
|
||||
DEALLOCATE (kpoint%wkp)
|
||||
NULLIFY (kpoint%wkp)
|
||||
END IF
|
||||
kpoint%nkp = crys_sym%nkpoint
|
||||
ALLOCATE (kpoint%xkp(3, kpoint%nkp), kpoint%wkp(kpoint%nkp))
|
||||
wsum = SUM(crys_sym%wkpoint)
|
||||
DO ik = 1, kpoint%nkp
|
||||
kpoint%xkp(1:3, ik) = crys_sym%xkpoint(1:3, ik)
|
||||
kpoint%wkp(ik) = crys_sym%wkpoint(ik)/wsum
|
||||
END DO
|
||||
|
||||
CALL print_crys_symmetry(crys_sym)
|
||||
CALL print_kp_symmetry(crys_sym)
|
||||
|
||||
ALLOCATE (kpoint%kp_sym(kpoint%nkp))
|
||||
DO ik = 1, kpoint%nkp
|
||||
NULLIFY (kpoint%kp_sym(ik)%kpoint_sym)
|
||||
CALL kpoint_sym_create(kpoint%kp_sym(ik)%kpoint_sym)
|
||||
kpsym => kpoint%kp_sym(ik)%kpoint_sym
|
||||
IF (crys_sym%nrtot > 0 .AND. .NOT. crys_sym%fullgrid .AND. &
|
||||
crys_sym%istriz == 1 .AND. .NOT. crys_sym%inversion_only) THEN
|
||||
kpsym%nwght = NINT(crys_sym%wkpoint(ik))
|
||||
ns = kpsym%nwght
|
||||
IF (ns > 1) THEN
|
||||
kpsym%apply_symmetry = .TRUE.
|
||||
ALLOCATE (kpsym%rot(3, 3, ns))
|
||||
ALLOCATE (kpsym%xkp(3, ns))
|
||||
ALLOCATE (kpsym%rotp(ns))
|
||||
ALLOCATE (kpsym%f0(natom, ns))
|
||||
ALLOCATE (kpsym%fcell(3, natom, ns))
|
||||
nr = 0
|
||||
DO is = 1, SIZE(crys_sym%kplink, 2)
|
||||
IF (crys_sym%kplink(2, is) == ik) THEN
|
||||
nr = nr + 1
|
||||
ir = crys_sym%kpop(is)
|
||||
ira = ABS(ir)
|
||||
DO ic = 1, crys_sym%nrtot
|
||||
IF (crys_sym%ibrot(ic) == ira) THEN
|
||||
kpsym%rotp(nr) = ir
|
||||
kpsym%rot(1:3, 1:3, nr) = crys_sym%rt(1:3, 1:3, ic)
|
||||
srotmat = MATMUL(cell%h_inv, MATMUL(crys_sym%rt(1:3, 1:3, ic), cell%hmat))
|
||||
frot(1:3, 1:3) = NINT(srotmat(1:3, 1:3))
|
||||
kpsym%xkp(1:3, nr) = crys_sym%kpmesh(1:3, is)
|
||||
kpsym%f0(1:natom, nr) = crys_sym%f0(1:natom, ic)
|
||||
DO j = 1, natom
|
||||
srot(1:3) = MATMUL(srotmat, scoord(1:3, j)) + crys_sym%vt(1:3, ic)
|
||||
kpsym%fcell(1:3, j, nr) = &
|
||||
NINT(srot(1:3) - scoord(1:3, kpsym%f0(j, nr))) + &
|
||||
MATMUL(frot(1:3, 1:3), agauge(1:3, j)) - &
|
||||
agauge(1:3, kpsym%f0(j, nr))
|
||||
END DO
|
||||
EXIT
|
||||
END IF
|
||||
END DO
|
||||
CPASSERT(ic <= crys_sym%nrtot)
|
||||
END IF
|
||||
END DO
|
||||
kpsym%nwred = nr
|
||||
END IF
|
||||
END IF
|
||||
END DO
|
||||
nkind = MAXVAL(atype)
|
||||
ns = crys_sym%nrtot
|
||||
ALLOCATE (kpoint%kind_rotmat(ns, nkind))
|
||||
DO i = 1, ns
|
||||
DO j = 1, nkind
|
||||
NULLIFY (kpoint%kind_rotmat(i, j)%rmat)
|
||||
END DO
|
||||
END DO
|
||||
ALLOCATE (kpoint%ibrot(ns))
|
||||
kpoint%ibrot(1:ns) = crys_sym%ibrot(1:ns)
|
||||
|
||||
CALL release_csym_type(crys_sym)
|
||||
DEALLOCATE (scoord, atype)
|
||||
DEALLOCATE (agauge)
|
||||
END IF
|
||||
! default: no symmetry settings
|
||||
ALLOCATE (kpoint%kp_sym(kpoint%nkp))
|
||||
DO i = 1, kpoint%nkp
|
||||
NULLIFY (kpoint%kp_sym(i)%kpoint_sym)
|
||||
CALL kpoint_sym_create(kpoint%kp_sym(i)%kpoint_sym)
|
||||
END DO
|
||||
CASE DEFAULT
|
||||
CPASSERT(.FALSE.)
|
||||
END SELECT
|
||||
|
|
@ -307,7 +431,6 @@ CONTAINS
|
|||
CPASSERT(kpoint%wkp(1) == 1.0_dp)
|
||||
CPASSERT(.NOT. kpoint%symmetry)
|
||||
CASE ("GENERAL")
|
||||
CPASSERT(.NOT. kpoint%symmetry)
|
||||
CPASSERT(kpoint%nkp >= 1)
|
||||
CASE ("MONKHORST-PACK", "MACDONALD")
|
||||
CPASSERT(kpoint%nkp >= 1)
|
||||
|
|
|
|||
|
|
@ -150,6 +150,8 @@ MODULE kpoint_types
|
|||
!> \param nkp number of kpoints
|
||||
!> \param xkp kpoint coordinates
|
||||
!> \param wkp kpoint weights
|
||||
!> \param xkp_input explicit GENERAL kpoint coordinates as read from the input
|
||||
!> \param wkp_input explicit GENERAL kpoint weights as read from the input
|
||||
!> \param para_env 'global' parallel environment
|
||||
!> \param para_env_kp parallel environment of the kpoint calculation
|
||||
!> \param para_env_inter_kp parallel environment between kpoints
|
||||
|
|
@ -180,6 +182,8 @@ MODULE kpoint_types
|
|||
INTEGER :: nkp = -1
|
||||
REAL(KIND=dp), DIMENSION(:, :), POINTER :: xkp => Null()
|
||||
REAL(KIND=dp), DIMENSION(:), POINTER :: wkp => Null()
|
||||
REAL(KIND=dp), DIMENSION(:, :), POINTER :: xkp_input => Null()
|
||||
REAL(KIND=dp), DIMENSION(:), POINTER :: wkp_input => Null()
|
||||
! parallel environment
|
||||
TYPE(mp_para_env_type), POINTER :: para_env => Null()
|
||||
TYPE(cp_blacs_env_type), POINTER :: blacs_env_all => Null()
|
||||
|
|
@ -246,6 +250,7 @@ CONTAINS
|
|||
kpoint%nkp = 0
|
||||
|
||||
NULLIFY (kpoint%xkp, kpoint%wkp)
|
||||
NULLIFY (kpoint%xkp_input, kpoint%wkp_input)
|
||||
NULLIFY (kpoint%kp_dist)
|
||||
|
||||
NULLIFY (kpoint%para_env)
|
||||
|
|
@ -285,6 +290,12 @@ CONTAINS
|
|||
IF (ASSOCIATED(kpoint%wkp)) THEN
|
||||
DEALLOCATE (kpoint%wkp)
|
||||
END IF
|
||||
IF (ASSOCIATED(kpoint%xkp_input)) THEN
|
||||
DEALLOCATE (kpoint%xkp_input)
|
||||
END IF
|
||||
IF (ASSOCIATED(kpoint%wkp_input)) THEN
|
||||
DEALLOCATE (kpoint%wkp_input)
|
||||
END IF
|
||||
IF (ASSOCIATED(kpoint%kp_dist)) THEN
|
||||
DEALLOCATE (kpoint%kp_dist)
|
||||
END IF
|
||||
|
|
@ -366,6 +377,13 @@ CONTAINS
|
|||
DEALLOCATE (kpoint%wkp)
|
||||
NULLIFY (kpoint%wkp)
|
||||
END IF
|
||||
IF (kpoint%kp_scheme == "GENERAL" .AND. ASSOCIATED(kpoint%xkp_input) .AND. &
|
||||
ASSOCIATED(kpoint%wkp_input)) THEN
|
||||
kpoint%nkp = SIZE(kpoint%wkp_input)
|
||||
ALLOCATE (kpoint%xkp(3, kpoint%nkp), kpoint%wkp(kpoint%nkp))
|
||||
kpoint%xkp(1:3, 1:kpoint%nkp) = kpoint%xkp_input(1:3, 1:kpoint%nkp)
|
||||
kpoint%wkp(1:kpoint%nkp) = kpoint%wkp_input(1:kpoint%nkp)
|
||||
END IF
|
||||
IF (ASSOCIATED(kpoint%kp_dist)) THEN
|
||||
DEALLOCATE (kpoint%kp_dist)
|
||||
NULLIFY (kpoint%kp_dist)
|
||||
|
|
@ -451,7 +469,7 @@ CONTAINS
|
|||
ALLOCATE (kpoint%index_to_cell(0:0, 0:0))
|
||||
kpoint%index_to_cell(:, :) = 0
|
||||
|
||||
kpoint%nkp = 0
|
||||
IF (.NOT. ASSOCIATED(kpoint%wkp)) kpoint%nkp = 0
|
||||
kpoint%nkp_groups = 0
|
||||
kpoint%kp_range = 0
|
||||
kpoint%iogrp = .FALSE.
|
||||
|
|
@ -749,6 +767,14 @@ CONTAINS
|
|||
CALL uppercase(ustr)
|
||||
CALL section_vals_val_get(kpoint_section, "KPOINT", n_rep_val=n_rep)
|
||||
kpoint%nkp = n_rep
|
||||
IF (ASSOCIATED(kpoint%xkp_input)) THEN
|
||||
DEALLOCATE (kpoint%xkp_input)
|
||||
NULLIFY (kpoint%xkp_input)
|
||||
END IF
|
||||
IF (ASSOCIATED(kpoint%wkp_input)) THEN
|
||||
DEALLOCATE (kpoint%wkp_input)
|
||||
NULLIFY (kpoint%wkp_input)
|
||||
END IF
|
||||
ALLOCATE (kpoint%xkp(3, n_rep), kpoint%wkp(n_rep))
|
||||
DO i = 1, n_rep
|
||||
CALL section_vals_val_get(kpoint_section, "KPOINT", i_rep_val=i, &
|
||||
|
|
@ -773,6 +799,9 @@ CONTAINS
|
|||
END DO
|
||||
ff = 1.0_dp/SUM(kpoint%wkp(:))
|
||||
kpoint%wkp(:) = ff*kpoint%wkp(:)
|
||||
ALLOCATE (kpoint%xkp_input(3, n_rep), kpoint%wkp_input(n_rep))
|
||||
kpoint%xkp_input(1:3, 1:n_rep) = kpoint%xkp(1:3, 1:n_rep)
|
||||
kpoint%wkp_input(1:n_rep) = kpoint%wkp(1:n_rep)
|
||||
CASE DEFAULT
|
||||
CPABORT("")
|
||||
END SELECT
|
||||
|
|
@ -911,7 +940,8 @@ CONTAINS
|
|||
END IF
|
||||
IF (kpoint%symmetry .AND. .NOT. kpoint%full_grid .AND. &
|
||||
.NOT. kpoint%inversion_symmetry_only .AND. &
|
||||
(kpoint%kp_scheme == "MONKHORST-PACK" .OR. kpoint%kp_scheme == "MACDONALD")) THEN
|
||||
(kpoint%kp_scheme == "MONKHORST-PACK" .OR. kpoint%kp_scheme == "MACDONALD" .OR. &
|
||||
kpoint%kp_scheme == "GENERAL")) THEN
|
||||
SELECT CASE (kpoint%symmetry_backend)
|
||||
CASE (use_k290_kpoint_backend)
|
||||
WRITE (punit, '(A,T73,A)') ' BRILLOUIN| Symmetry backend', ' K290'
|
||||
|
|
|
|||
|
|
@ -166,7 +166,8 @@ CONTAINS
|
|||
INTEGER, DIMENSION(:), POINTER :: invals
|
||||
INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
|
||||
LOGICAL :: diis_step, do_kpoints, gamma_only, &
|
||||
my_kpgrp, mygrp, spinors
|
||||
input_kpoint_symmetry, my_kpgrp, &
|
||||
mygrp, spinors
|
||||
REAL(KIND=dp) :: cmmn, ksign, rmmn
|
||||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eigval
|
||||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: atoms_cart, b_latt, kpt_latt
|
||||
|
|
@ -185,7 +186,7 @@ CONTAINS
|
|||
TYPE(dbcsr_type), POINTER :: cmatrix, rmatrix
|
||||
TYPE(dft_control_type), POINTER :: dft_control
|
||||
TYPE(kpoint_env_type), POINTER :: kp
|
||||
TYPE(kpoint_type), POINTER :: kpoint
|
||||
TYPE(kpoint_type), POINTER :: kpoint, qs_kpoint
|
||||
TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
|
||||
TYPE(mp_para_env_type), POINTER :: para_env
|
||||
TYPE(neighbor_list_set_p_type), DIMENSION(:), &
|
||||
|
|
@ -231,7 +232,7 @@ CONTAINS
|
|||
! k-points
|
||||
ALLOCATE (kpt_latt(3, num_kpts))
|
||||
CALL get_qs_env(qs_env, particle_set=particle_set)
|
||||
NULLIFY (kpoint)
|
||||
NULLIFY (kpoint, qs_kpoint)
|
||||
CALL kpoint_create(kpoint)
|
||||
kpoint%kp_scheme = "MONKHORST-PACK"
|
||||
kpoint%symmetry = .FALSE.
|
||||
|
|
@ -331,7 +332,17 @@ CONTAINS
|
|||
|
||||
! calculate bands
|
||||
NULLIFY (qs_env_kp)
|
||||
CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
|
||||
CALL get_qs_env(qs_env, do_kpoints=do_kpoints, kpoints=qs_kpoint)
|
||||
input_kpoint_symmetry = .FALSE.
|
||||
IF (do_kpoints .AND. ASSOCIATED(qs_kpoint)) THEN
|
||||
CALL get_kpoint_info(qs_kpoint, symmetry=input_kpoint_symmetry)
|
||||
END IF
|
||||
IF (input_kpoint_symmetry .AND. iw > 0) THEN
|
||||
WRITE (iw, '(T2,A)') &
|
||||
"WANNIER90| Atomic k-point symmetry from the SCF calculation is not reused."
|
||||
WRITE (iw, '(T2,A)') &
|
||||
"WANNIER90| A full Monkhorst-Pack grid is generated for the Wannier90 interface."
|
||||
END IF
|
||||
IF (do_kpoints) THEN
|
||||
! we already do kpoints
|
||||
qs_env_kp => qs_env
|
||||
|
|
|
|||
|
|
@ -17,6 +17,12 @@
|
|||
{matcher="N_special_kpoints", tol=0.0, ref=1}]
|
||||
"h_fcc_macdonald_spglib_backend.inp" = [{matcher="E_total", tol=1e-13, ref=-4.35025489265897},
|
||||
{matcher="N_special_kpoints", tol=0.0, ref=1}]
|
||||
"h_fcc_general_spglib_backend.inp" = [{matcher="E_total", tol=1e-13, ref=-4.34524388359536},
|
||||
{matcher="N_special_kpoints", tol=0.0, ref=1}]
|
||||
"h_fcc_general_spglib_method_k290_backend.inp" = [{matcher="E_total", tol=1e-13, ref=-4.34524388359536},
|
||||
{matcher="N_special_kpoints", tol=0.0, ref=1}]
|
||||
"h_fcc_general_geo_opt_spglib_backend.inp" = [{matcher="E_total", tol=1e-8, ref=-4.34524388162712},
|
||||
{matcher="N_special_kpoints", tol=0.0, ref=1}]
|
||||
"h_fcc_spglib_backend_4.inp" = [{matcher="E_total", tol=1e-13, ref=-4.31445892211372},
|
||||
{matcher="N_special_kpoints", tol=0.0, ref=4}]
|
||||
#EOF
|
||||
|
|
|
|||
|
|
@ -0,0 +1,86 @@
|
|||
&GLOBAL
|
||||
PRINT_LEVEL LOW
|
||||
PROJECT H_FCC_GENERAL_GEO_OPT_SPGLIB_BACKEND
|
||||
RUN_TYPE GEO_OPT
|
||||
&END GLOBAL
|
||||
|
||||
&MOTION
|
||||
&GEO_OPT
|
||||
KEEP_SPACE_GROUP T
|
||||
MAX_ITER 1
|
||||
&END GEO_OPT
|
||||
&END MOTION
|
||||
|
||||
&FORCE_EVAL
|
||||
METHOD Quickstep
|
||||
&DFT
|
||||
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
|
||||
POTENTIAL_FILE_NAME POTENTIAL_UZH
|
||||
&KPOINTS
|
||||
EPS_SYMMETRY 1.e-8
|
||||
FULL_GRID OFF
|
||||
KPOINT -0.25 -0.25 -0.25 1.0
|
||||
KPOINT -0.25 -0.25 0.25 1.0
|
||||
KPOINT -0.25 0.25 -0.25 1.0
|
||||
KPOINT -0.25 0.25 0.25 1.0
|
||||
KPOINT 0.25 -0.25 -0.25 1.0
|
||||
KPOINT 0.25 -0.25 0.25 1.0
|
||||
KPOINT 0.25 0.25 -0.25 1.0
|
||||
KPOINT 0.25 0.25 0.25 1.0
|
||||
PARALLEL_GROUP_SIZE -1
|
||||
SCHEME GENERAL
|
||||
SYMMETRY ON
|
||||
SYMMETRY_BACKEND SPGLIB
|
||||
VERBOSE T
|
||||
WAVEFUNCTIONS COMPLEX
|
||||
&END KPOINTS
|
||||
&MGRID
|
||||
CUTOFF 100
|
||||
REL_CUTOFF 30
|
||||
&END MGRID
|
||||
&QS
|
||||
EPS_DEFAULT 1.0E-10
|
||||
METHOD GPW
|
||||
&END QS
|
||||
&SCF
|
||||
CHOLESKY OFF
|
||||
EPS_EIGVAL 1.e-8
|
||||
EPS_SCF 1.0E-6
|
||||
IGNORE_CONVERGENCE_FAILURE
|
||||
MAX_SCF 6
|
||||
SCF_GUESS ATOMIC
|
||||
&MIXING
|
||||
ALPHA 0.70
|
||||
METHOD DIRECT_P_MIXING
|
||||
&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 3.56683 3.56683 3.56683
|
||||
&END CELL
|
||||
&COORD
|
||||
SCALED
|
||||
H 0.000000 0.000000 0.000000
|
||||
H 0.500000 0.500000 0.000000
|
||||
H 0.500000 0.000000 0.500000
|
||||
H 0.000000 0.500000 0.500000
|
||||
H 0.250000 0.250000 0.250000
|
||||
H 0.250000 0.750000 0.750000
|
||||
H 0.750000 0.250000 0.750000
|
||||
H 0.750000 0.750000 0.250000
|
||||
&END COORD
|
||||
&KIND H
|
||||
BASIS_SET ORB DZVP-MOLOPT-GGA-GTH-q1
|
||||
POTENTIAL GTH-GGA-q1
|
||||
&END KIND
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
|
|
@ -0,0 +1,77 @@
|
|||
&GLOBAL
|
||||
PRINT_LEVEL LOW
|
||||
PROJECT H_FCC_GENERAL_SPGLIB_BACKEND
|
||||
RUN_TYPE ENERGY
|
||||
&END GLOBAL
|
||||
|
||||
&FORCE_EVAL
|
||||
&DFT
|
||||
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
|
||||
POTENTIAL_FILE_NAME POTENTIAL_UZH
|
||||
&KPOINTS
|
||||
EPS_SYMMETRY 1.e-8
|
||||
FULL_GRID OFF
|
||||
KPOINT -0.25 -0.25 -0.25 1.0
|
||||
KPOINT -0.25 -0.25 0.25 1.0
|
||||
KPOINT -0.25 0.25 -0.25 1.0
|
||||
KPOINT -0.25 0.25 0.25 1.0
|
||||
KPOINT 0.25 -0.25 -0.25 1.0
|
||||
KPOINT 0.25 -0.25 0.25 1.0
|
||||
KPOINT 0.25 0.25 -0.25 1.0
|
||||
KPOINT 0.25 0.25 0.25 1.0
|
||||
PARALLEL_GROUP_SIZE -1
|
||||
SCHEME GENERAL
|
||||
SYMMETRY ON
|
||||
SYMMETRY_BACKEND SPGLIB
|
||||
VERBOSE T
|
||||
WAVEFUNCTIONS COMPLEX
|
||||
&END KPOINTS
|
||||
&MGRID
|
||||
CUTOFF 100
|
||||
REL_CUTOFF 30
|
||||
&END MGRID
|
||||
&QS
|
||||
EPS_DEFAULT 1.0E-10
|
||||
METHOD GPW
|
||||
&END QS
|
||||
&SCF
|
||||
CHOLESKY OFF
|
||||
EPS_EIGVAL 1.e-8
|
||||
EPS_SCF 1.0E-9
|
||||
MAX_SCF 100
|
||||
SCF_GUESS ATOMIC
|
||||
&MIXING
|
||||
ALPHA 0.50
|
||||
METHOD BROYDEN_MIXING
|
||||
&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 3.56683 3.56683 3.56683
|
||||
&END CELL
|
||||
&COORD
|
||||
SCALED
|
||||
H 0.000000 0.000000 0.000000
|
||||
H 0.500000 0.500000 0.000000
|
||||
H 0.500000 0.000000 0.500000
|
||||
H 0.000000 0.500000 0.500000
|
||||
H 0.250000 0.250000 0.250000
|
||||
H 0.250000 0.750000 0.750000
|
||||
H 0.750000 0.250000 0.750000
|
||||
H 0.750000 0.750000 0.250000
|
||||
&END COORD
|
||||
&KIND H
|
||||
BASIS_SET ORB DZVP-MOLOPT-GGA-GTH-q1
|
||||
POTENTIAL GTH-GGA-q1
|
||||
&END KIND
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
|
|
@ -0,0 +1,78 @@
|
|||
&GLOBAL
|
||||
PRINT_LEVEL LOW
|
||||
PROJECT H_FCC_GENERAL_SPGLIB_METHOD_K290_BACKEND
|
||||
RUN_TYPE ENERGY
|
||||
&END GLOBAL
|
||||
|
||||
&FORCE_EVAL
|
||||
&DFT
|
||||
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
|
||||
POTENTIAL_FILE_NAME POTENTIAL_UZH
|
||||
&KPOINTS
|
||||
EPS_SYMMETRY 1.e-8
|
||||
FULL_GRID OFF
|
||||
KPOINT -0.25 -0.25 -0.25 1.0
|
||||
KPOINT -0.25 -0.25 0.25 1.0
|
||||
KPOINT -0.25 0.25 -0.25 1.0
|
||||
KPOINT -0.25 0.25 0.25 1.0
|
||||
KPOINT 0.25 -0.25 -0.25 1.0
|
||||
KPOINT 0.25 -0.25 0.25 1.0
|
||||
KPOINT 0.25 0.25 -0.25 1.0
|
||||
KPOINT 0.25 0.25 0.25 1.0
|
||||
PARALLEL_GROUP_SIZE -1
|
||||
SCHEME GENERAL
|
||||
SYMMETRY ON
|
||||
SYMMETRY_BACKEND K290
|
||||
SYMMETRY_REDUCTION_METHOD SPGLIB
|
||||
VERBOSE T
|
||||
WAVEFUNCTIONS COMPLEX
|
||||
&END KPOINTS
|
||||
&MGRID
|
||||
CUTOFF 100
|
||||
REL_CUTOFF 30
|
||||
&END MGRID
|
||||
&QS
|
||||
EPS_DEFAULT 1.0E-10
|
||||
METHOD GPW
|
||||
&END QS
|
||||
&SCF
|
||||
CHOLESKY OFF
|
||||
EPS_EIGVAL 1.e-8
|
||||
EPS_SCF 1.0E-9
|
||||
MAX_SCF 100
|
||||
SCF_GUESS ATOMIC
|
||||
&MIXING
|
||||
ALPHA 0.50
|
||||
METHOD BROYDEN_MIXING
|
||||
&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 3.56683 3.56683 3.56683
|
||||
&END CELL
|
||||
&COORD
|
||||
SCALED
|
||||
H 0.000000 0.000000 0.000000
|
||||
H 0.500000 0.500000 0.000000
|
||||
H 0.500000 0.000000 0.500000
|
||||
H 0.000000 0.500000 0.500000
|
||||
H 0.250000 0.250000 0.250000
|
||||
H 0.250000 0.750000 0.750000
|
||||
H 0.750000 0.250000 0.750000
|
||||
H 0.750000 0.750000 0.250000
|
||||
&END COORD
|
||||
&KIND H
|
||||
BASIS_SET ORB DZVP-MOLOPT-GGA-GTH-q1
|
||||
POTENTIAL GTH-GGA-q1
|
||||
&END KIND
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
|
|
@ -36,5 +36,7 @@
|
|||
{matcher="N_special_kpoints", tol=0.0, ref=12}]
|
||||
"h_hex_c3_gamma_macdonald_spglib.inp" = [{matcher="E_total", tol=1e-7, ref=-9.41375200649571},
|
||||
{matcher="N_special_kpoints", tol=0.0, ref=12}]
|
||||
"h_fcc_general_k290.inp" = [{matcher="E_total", tol=1e-13, ref=-4.34524388359535},
|
||||
{matcher="N_special_kpoints", tol=0.0, ref=1}]
|
||||
"h_tetra_c4_sym_red.inp" = [{matcher="E_total", tol=1e-8, ref=-3.95113501866984}]
|
||||
#EOF
|
||||
|
|
|
|||
77
tests/QS/regtest-kp-1/h_fcc_general_k290.inp
Normal file
77
tests/QS/regtest-kp-1/h_fcc_general_k290.inp
Normal file
|
|
@ -0,0 +1,77 @@
|
|||
&GLOBAL
|
||||
PRINT_LEVEL LOW
|
||||
PROJECT H_FCC_GENERAL_K290
|
||||
RUN_TYPE ENERGY
|
||||
&END GLOBAL
|
||||
|
||||
&FORCE_EVAL
|
||||
&DFT
|
||||
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
|
||||
POTENTIAL_FILE_NAME POTENTIAL_UZH
|
||||
&KPOINTS
|
||||
EPS_SYMMETRY 1.e-8
|
||||
FULL_GRID OFF
|
||||
KPOINT -0.25 -0.25 -0.25 1.0
|
||||
KPOINT -0.25 -0.25 0.25 1.0
|
||||
KPOINT -0.25 0.25 -0.25 1.0
|
||||
KPOINT -0.25 0.25 0.25 1.0
|
||||
KPOINT 0.25 -0.25 -0.25 1.0
|
||||
KPOINT 0.25 -0.25 0.25 1.0
|
||||
KPOINT 0.25 0.25 -0.25 1.0
|
||||
KPOINT 0.25 0.25 0.25 1.0
|
||||
PARALLEL_GROUP_SIZE -1
|
||||
SCHEME GENERAL
|
||||
SYMMETRY ON
|
||||
SYMMETRY_BACKEND K290
|
||||
VERBOSE T
|
||||
WAVEFUNCTIONS COMPLEX
|
||||
&END KPOINTS
|
||||
&MGRID
|
||||
CUTOFF 100
|
||||
REL_CUTOFF 30
|
||||
&END MGRID
|
||||
&QS
|
||||
EPS_DEFAULT 1.0E-10
|
||||
METHOD GPW
|
||||
&END QS
|
||||
&SCF
|
||||
CHOLESKY OFF
|
||||
EPS_EIGVAL 1.e-8
|
||||
EPS_SCF 1.0E-9
|
||||
MAX_SCF 100
|
||||
SCF_GUESS ATOMIC
|
||||
&MIXING
|
||||
ALPHA 0.50
|
||||
METHOD BROYDEN_MIXING
|
||||
&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 3.56683 3.56683 3.56683
|
||||
&END CELL
|
||||
&COORD
|
||||
SCALED
|
||||
H 0.000000 0.000000 0.000000
|
||||
H 0.500000 0.500000 0.000000
|
||||
H 0.500000 0.000000 0.500000
|
||||
H 0.000000 0.500000 0.500000
|
||||
H 0.250000 0.250000 0.250000
|
||||
H 0.250000 0.750000 0.750000
|
||||
H 0.750000 0.250000 0.750000
|
||||
H 0.750000 0.750000 0.250000
|
||||
&END COORD
|
||||
&KIND H
|
||||
BASIS_SET ORB DZVP-MOLOPT-GGA-GTH-q1
|
||||
POTENTIAL GTH-GGA-q1
|
||||
&END KIND
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
Loading…
Add table
Add a link
Reference in a new issue