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Unused routines removed 

It sees to me that the radial grid is quite useless except for the atomic code
and maybe PAW: the rest of QE may use only the grid in upf% and variable "msh"
This commit is contained in:
Paolo Giannozzi 2020-05-02 09:18:00 +02:00
parent 0329ffafe1
commit cd7b4b3adf
1 changed files with 2 additions and 52 deletions
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54
upflib/radial_grids.f90
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@ -26,11 +26,9 @@ MODULE radial_grids
!
! - hartree : a routine that solve the Poisson's equation on radial grid
!
! - series : a simple routine returning the coefficient of the polynomial
! - series : a simple routine returning the coefficient of the polynomial
! describing the leading behavior of a function f at small r.
!
! - write_grid_on_file, read_grid_from_file : I/O routines
!
!============================================================================
!
USE upf_kinds, ONLY: dp
@ -61,8 +59,7 @@ END TYPE radial_grid_type
PRIVATE
PUBLIC :: ndmx, radial_grid_type, &
do_mesh, check_mesh, hartree, series, &
write_grid_on_file, read_grid_from_file, &
do_mesh, check_mesh, hartree, series,&
allocate_radial_grid,&
deallocate_radial_grid,&
nullify_radial_grid,&
@ -423,52 +420,5 @@ subroutine series(f,r,r2,b)
b(0)=f(1)-r(1)*(b(1)+r(1)*(b(2)+r(1)*b(3)))
return
end subroutine series
!----------------------------------------------------------------------
!----------------------------------------------------------------------
!
! I/O routines
!
!----------------------------------------------------------------------
subroutine write_grid_on_file(iunit,grid)
implicit none
type(radial_grid_type), intent(in) :: grid
integer, intent(in) :: iunit
integer :: n
!
WRITE(iunit,'(i8)') grid%mesh
WRITE(iunit,'(e20.10)') grid%dx
WRITE(iunit,'(e20.10)') grid%xmin
WRITE(iunit,'(e20.10)') grid%zmesh
WRITE(iunit,'(e20.10)') (grid%r(n), n=1,grid%mesh)
WRITE(iunit,'(e20.10)') (grid%r2(n), n=1,grid%mesh)
WRITE(iunit,'(e20.10)') (grid%sqr(n), n=1,grid%mesh)
! WRITE(iunit,'(e20.10)') (grid%rab(n), n=1,grid%mesh)
return
end subroutine write_grid_on_file
subroutine read_grid_from_file(iunit,grid)
implicit none
type(radial_grid_type), intent(inout) :: grid
integer, intent(in) :: iunit
integer :: n
!
READ(iunit,'(i8)') grid%mesh
READ(iunit,'(e20.10)') grid%dx
READ(iunit,'(e20.10)') grid%xmin
READ(iunit,'(e20.10)') grid%zmesh
READ(iunit,'(e20.10)') (grid%r(n), n=1,grid%mesh)
READ(iunit,'(e20.10)') (grid%r2(n), n=1,grid%mesh)
READ(iunit,'(e20.10)') (grid%sqr(n), n=1,grid%mesh)
! READ(iunit,'(e20.10)') (grid%rab(n), n=1,grid%mesh)
grid%rab(1:grid%mesh) = grid%r(1:grid%mesh) * grid%dx
grid%rm1(1:grid%mesh) = 1._dp/grid%r(1:grid%mesh)
grid%rm2(1:grid%mesh) = 1._dp/grid%r2(1:grid%mesh)
grid%rm3(1:grid%mesh) = 1._dp/grid%r(1:grid%mesh)**3
return
end subroutine read_grid_from_file
!----------------------------------------------------------------------
END MODULE radial_grids