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QuAcK/src/eDFT/build_grid.f90

108 lines
3.2 KiB
Fortran

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