mirror of
https://github.com/pfloos/quack
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108 lines
3.2 KiB
Fortran
108 lines
3.2 KiB
Fortran
subroutine build_grid(nNuc,ZNuc,rNuc,max_ang_mom,min_exponent,max_exponent, &
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radial_precision,nRad,nAng,nGrid,weight,root)
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! Compute quadrature grid with numgrid (Radovan Bast)
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use numgrid
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use, intrinsic :: iso_c_binding, only: c_ptr
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nNuc
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double precision,intent(in) :: ZNuc(nNuc)
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double precision,intent(in) :: rNuc(nNuc,ncart)
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integer,intent(in) :: max_ang_mom(nNuc)
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double precision,intent(in) :: min_exponent(nNuc,maxL+1)
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double precision,intent(in) :: max_exponent(nNuc)
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double precision,intent(in) :: radial_precision
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integer,intent(in) :: nAng
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integer,intent(in) :: nGrid
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! Local variables
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logical :: dump_grid = .false.
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integer :: iNuc
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integer :: iG
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integer :: min_num_angular_points
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integer :: max_num_angular_points
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integer :: num_points
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integer :: num_radial_points
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integer :: center_index
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type(c_ptr) :: context
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! Output variables
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integer,intent(out) :: nRad
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double precision,intent(out) :: root(ncart,nGrid)
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double precision,intent(out) :: weight(nGrid)
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! Set useful variables
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min_num_angular_points = nAng
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max_num_angular_points = nAng
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!------------------------------------------------------------------------
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! Main loop over atoms
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!------------------------------------------------------------------------
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iG = 0
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nRad = 0
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do iNuc=1,nNuc
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context = numgrid_new_atom_grid(radial_precision,min_num_angular_points,max_num_angular_points, &
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int(ZNuc(iNuc)),max_exponent(iNuc),max_ang_mom(iNuc), &
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min_exponent(iNuc,1:max_ang_mom(iNuc)+1))
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center_index = iNuc - 1
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num_points = numgrid_get_num_grid_points(context)
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num_radial_points = numgrid_get_num_radial_grid_points(context)
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call numgrid_get_grid(context,nNuc,center_index,rNuc(:,1),rNuc(:,2),rNuc(:,3),int(ZNuc(:)), &
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root(1,iG+1:iG+num_points),root(2,iG+1:iG+num_points),root(3,iG+1:iG+num_points), &
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weight(iG+1:iG+num_points))
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iG = iG + num_points
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nRad = nRad + num_radial_points
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call numgrid_free_atom_grid(context)
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end do
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!------------------------------------------------------------------------
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! End main loop over atoms
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!------------------------------------------------------------------------
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! Print grid
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write(*,*)
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write(*,'(A30,E10.1)') 'Radial precision = ',radial_precision
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write(*,'(A30,I10)') 'Number of radial points = ',nRad
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write(*,'(A30,I10)') 'Number of angular points = ',nAng
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write(*,'(A30,I10)') 'Total number of points = ',nGrid
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write(*,*)
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if(dump_grid) then
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write(*,*) ' ***********************'
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write(*,*) ' *** QUADRATURE GRID ***'
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write(*,*) ' ***********************'
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write(*,'(A10,3X,3A15)') 'Grid point','X','Y','Z'
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do iG=1,nGrid
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write(*,'(I10,3X,4F15.10)') iG,weight(iG),root(:,iG)
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end do
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write(*,*)
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end if
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end subroutine build_grid
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