Adding Atm_SymmetryConstraints.f90 as a submodule of CFML_Atoms and changing...

Adding Atm_SymmetryConstraints.f90 as a submodule of CFML_Atoms and changing accordingly CFML_Atoms.f90

Src08/CFML_Atoms.f90

@@ -56,7 +56,7 @@
     !---- List of public procedures ----!
     public :: Allocate_Atom_List, Extend_Atom_List, Init_Atom_Type, Read_Bin_Atom_List, &
               Write_Bin_atom_List, Write_Atom_List
-    public :: Equiv_Atm, Wrt_Lab
+    public :: Equiv_Atm, Wrt_Lab, Check_Symmetry_Constraints
 
 
     !---- Parameters ----!
@@ -289,6 +289,11 @@
           integer,             intent(in)       :: d    ! Number of k-vectors
        End Subroutine Allocate_Atom_List
 
+       Module Subroutine Check_Symmetry_Constraints(SpG,Atm)
+         class(SpG_Type),   intent(in)     :: SpG
+         type(AtList_Type), intent(in out) :: Atm
+       End Subroutine Check_Symmetry_Constraints
+
        Module Subroutine Read_Bin_Atom_List(filename, A, Type_Atm)
           !---- Arguments ----!
           character(len=*),   intent(in)     :: filename

Src08/CFML_Atoms/Atm_SymmetryConstraints.f90

+
+Submodule (CFML_Atoms) Atm_Symmetry_Constraints
+  contains
+     Module Subroutine Check_Symmetry_Constraints(SpG,Atm)
+       class(SpG_Type),   intent(in)     :: SpG
+       type(AtList_Type), intent(in out) :: Atm
+
+       !--- Local variables ---!
+       integer :: i,codini
+       real(kind=cp), dimension(3)   :: codes
+       real(kind=cp), dimension(6,8) :: codeT
+       codini=1
+       do i=1,Atm%natoms
+          if(Atm%Atom(i)%Magnetic) then
+            codes=1.0
+            call Get_moment_ctr(Atm%Atom(i)%x,Atm%Atom(i)%moment,SpG,codini,codes)
+          end if
+       end do
+       Select Type (SpG)
+         type is (SuperSpaceGroup_Type)
+            do i=1,Atm%natoms
+              Select Type(at => Atm%Atom(i))
+                class is (MAtm_Std_Type)
+                  if(at%n_mc > 0) then
+                    codeT=1.0
+                    call Get_TFourier_ctr(at%x,at%Mcs(:,1:at%n_mc),codeT(:,1:at%n_mc),SpG,codini,"M")
+                  end if
+                  if(at%n_dc > 0) then
+                    codeT=1.0
+                    call Get_TFourier_ctr(at%x,at%Dcs(:,1:at%n_dc),codeT(:,1:at%n_dc),SpG,codini,"D")
+                  end if
+              End Select
+            end do
+       End Select
+       Atm%symm_checked=.true.
+     End Subroutine Check_Symmetry_Constraints
+
+End Submodule Atm_Symmetry_Constraints