diff --git a/src/symmetry.f90 b/src/symmetry.f90 index 6cb2d478..cd54bf52 100644 --- a/src/symmetry.f90 +++ b/src/symmetry.f90 @@ -883,20 +883,27 @@ subroutine symmetry pgop_direct= 0d0; pgop_cart= 0d0 pggen_cart= 0d0; pggen_direct= 0d0 tau_cart= 0d0; tau_direct= 0d0 ; spatial_inversion= 0d0 - !if (.not.Symmetry_Import_calc) return - !> define 18 basic operations - call DefineBasicOperations(BasicOperations_space, BasicOperations_spin, BasicOperations_inversion) - - !> get generators for the space group - call FindGenerators(BasicOperations_space, BasicOperations_inversion, number_group_generators, generators_find, tau_find) + !> This is the unitary operation (unchange) + do j=1, 3 + pggen_cart(j, j, 1)= 1d0 + enddo - !> setup pggen_direct, pggen_cart, pgop_direct, pgop_cart, tau_cart, tau_direct - !> get all the space group operators and the number of operators number_group_operators - call FindSymmetryOperators(BasicOperations_space, BasicOperations_inversion) + if (Symmetry_Import_calc) then - !> Reconsider the space group operators according to the atom's magnetic moment - call Magnetic_adapted_Operators() + !> define 18 basic operations + call DefineBasicOperations(BasicOperations_space, BasicOperations_spin, BasicOperations_inversion) + + !> get generators for the space group + call FindGenerators(BasicOperations_space, BasicOperations_inversion, number_group_generators, generators_find, tau_find) + + !> setup pggen_direct, pggen_cart, pgop_direct, pgop_cart, tau_cart, tau_direct + !> get all the space group operators and the number of operators number_group_operators + call FindSymmetryOperators(BasicOperations_space, BasicOperations_inversion) + + !> Reconsider the space group operators according to the atom's magnetic moment + call Magnetic_adapted_Operators() + endif if (.not.Symmetry_Import_calc) number_group_operators = 1