mirror of
https://github.com/pfloos/quack
synced 2024-12-26 14:23:38 +01:00
105 lines
3.3 KiB
Fortran
105 lines
3.3 KiB
Fortran
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subroutine build_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent, &
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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) :: nShell
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integer,intent(in) :: TotAngMomShell(maxShell)
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double precision,intent(in) :: ExpShell(maxShell,maxK)
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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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integer,intent(in) :: nGrid
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! Local variables
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integer :: iNuc
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integer :: iG
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double precision :: radial_precision
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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 :: center_index
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type(c_ptr) :: context
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! Output variables
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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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radial_precision = 1d-12
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min_num_angular_points = 6 ! SG-0
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max_num_angular_points = 170 ! SG-3
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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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do iNuc=1,nNuc
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context = numgrid_new_atom_grid(radial_precision, &
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min_num_angular_points, &
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max_num_angular_points, &
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int(ZNuc(iNuc)), &
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max_exponent(iNuc), &
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max_ang_mom(iNuc), &
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min_exponent(iNuc,:) )
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center_index = iNuc - 1
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num_points = numgrid_get_num_grid_points(context)
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call numgrid_get_grid(context, &
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nNuc, &
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center_index, &
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rNuc(:,1), &
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rNuc(:,2), &
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rNuc(:,3), &
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int(ZNuc(:)), &
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root(1,iG+1:num_points), &
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root(3,iG+1:num_points), &
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root(3,iG+1:num_points), &
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weight(iG+1:num_points) )
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iG = iG + num_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(*,*) ' *** 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 subroutine build_grid
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