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https://github.com/pfloos/quack
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build and allocate numgrid
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parent
23e752f5d1
commit
f6323a55e4
19
input/basis
19
input/basis
@ -1,18 +1,9 @@
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1 3
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S 3
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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1 38.3600000 0.0238090
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2 5.7700000 0.1548910
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3 1.2400000 0.4699870
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S 1
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1 0.1220000 1.0000000
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1 0.2976000 1.0000000
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P 1
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1 0.7270000 1.0000000
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2 3
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S 3
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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S 1
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1 0.1220000 1.0000000
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P 1
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1 0.7270000 1.0000000
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1 1.2750000 1.0000000
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@ -1,5 +1,4 @@
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# nAt nEla nElb nCore nRyd
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2 1 1 0 0
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1 1 1 0 0
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# Znuc x y z
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H 0. 0. 0.
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H 0. 0. 1.4
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He 0.0 0.0 0.0
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@ -1,4 +1,3 @@
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2
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1
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H 0.0000000000 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 0.7408481486
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He 0.0000000000 0.0000000000 0.0000000000
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19
input/weight
19
input/weight
@ -1,18 +1,9 @@
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1 3
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S 3
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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1 38.3600000 0.0238090
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2 5.7700000 0.1548910
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3 1.2400000 0.4699870
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S 1
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1 0.1220000 1.0000000
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1 0.2976000 1.0000000
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P 1
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1 0.7270000 1.0000000
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2 3
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S 3
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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S 1
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1 0.1220000 1.0000000
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P 1
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1 0.7270000 1.0000000
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1 1.2750000 1.0000000
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67
src/eDFT/allocate_grid.f90
Normal file
67
src/eDFT/allocate_grid.f90
Normal file
@ -0,0 +1,67 @@
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subroutine allocate_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent,nGrid)
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! Allocate 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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! Local variables
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integer :: iNuc
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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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integer,intent(out) :: 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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! Get total number of grid points
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nGrid = 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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nGrid = nGrid + numgrid_get_num_grid_points(context)
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call numgrid_free_atom_grid(context)
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end do
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end subroutine allocate_grid
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104
src/eDFT/build_grid.f90
Normal file
104
src/eDFT/build_grid.f90
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@ -0,0 +1,104 @@
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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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@ -128,14 +128,16 @@ program eDFT
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!------------------------------------------------------------------------
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! Construct quadrature grid
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!------------------------------------------------------------------------
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call read_grid(SGn,nRad,nAng,nGrid)
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! call read_grid(SGn,nRad,nAng,nGrid)
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call allocate_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent,nGrid)
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allocate(root(ncart,nGrid),weight(nGrid))
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call quadrature_grid(nRad,nAng,nGrid,root,weight)
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! Test numgrid
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call 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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call test_numgrid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent)
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! call quadrature_grid(nRad,nAng,nGrid,root,weight)
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!------------------------------------------------------------------------
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! Calculate AO values at grid points
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