Documentation for module cryssym

K-points and crystal symmetry routines

source: cryssym.F
Loading...

public Types:

csym_type
CSM type

public Subroutines/Functions:

...
...
...
...
SUBROUTINE
print_kp_symmetry (csym)
...
SUBROUTINE
release_csym_type (csym)
Release the CSYM type

public Types:

TYPE :: csym_type

CSM type


LOGICAL
:: symlib = .FALSE. ...
LOGICAL
:: fullgrid = .FALSE. ...
INTEGER
:: plevel = 0 ...
INTEGER
:: punit = -1 ...
INTEGER
:: istriz = -1 ...
REAL(dp)
:: delta = 1.0E-8_DP ...
REAL(dp),
DIMENSION(3,3) :: hmat ...
REAL(dp),
DIMENSION(3) :: wvk0 = 0.0_DP ...
INTEGER,
DIMENSION(3) :: mesh ...
INTEGER
:: nkpoint ...
INTEGER
:: nat ...
INTEGER,
DIMENSION(:), ALLOCATABLE :: atype ...
REAL(dp),
DIMENSION(:,:), ALLOCATABLE :: scoord ...
REAL(dp),
DIMENSION(:,:), ALLOCATABLE :: xkpoint ...
REAL(dp),
DIMENSION(:), ALLOCATABLE :: wkpoint ...
REAL(dp),
DIMENSION(:,:), ALLOCATABLE :: kpmesh ...
INTEGER,
DIMENSION(:,:), ALLOCATABLE :: kplink ...
INTEGER,
DIMENSION(:), ALLOCATABLE :: kpop ...
CHARACTER(11)
:: international_symbol ...
CHARACTER(6)
:: pointgroup_symbol ...
CHARACTER(10)
:: schoenflies ...
INTEGER
:: n_operations ...
INTEGER,
DIMENSION(:,:,:), ALLOCATABLE :: rotations ...
REAL(dp),
DIMENSION(:,:), ALLOCATABLE :: translations ...

SUBROUTINEapply_rotation_coord(f0, csym, ir)

...

Arguments:
INTEGER,
INTENT(inout)
:: f0(:) ...
TYPE(csym_type)
:: csym ...
INTEGER,
INTENT(in)
:: ir ...

SUBROUTINEcrys_sym_gen(csym, scoor, types, hmat, delta, iounit)

...

Arguments:
TYPE(csym_type)
:: csym ...
REAL(dp),
INTENT(in)
:: scoor(:,:) ...
INTEGER,
INTENT(in)
:: types(:) ...
REAL(dp),
INTENT(in)
:: hmat(3,3) ...
REAL(dp),
INTENT(in),
OPTIONAL
:: delta ...
INTEGER,
INTENT(in),
OPTIONAL
:: iounit ...

SUBROUTINEkpoint_gen(csym, nk, symm, shift, full_grid)

...

Arguments:
TYPE(csym_type)
:: csym ...
INTEGER,
INTENT(in)
:: nk(3) ...
LOGICAL,
INTENT(in),
OPTIONAL
:: symm ...
REAL(dp),
INTENT(in),
OPTIONAL
:: shift(3) ...
LOGICAL,
INTENT(in),
OPTIONAL
:: full_grid ...

SUBROUTINErelease_csym_type(csym)

Release the CSYM type

Arguments:
TYPE(csym_type)
:: csym The CSYM type