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numgrid works

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This commit is contained in:
Pierre-Francois Loos 2020-03-25 11:25:48 +01:00
parent f6323a55e4
commit 1e65d1cf1f
3 changed files with 26 additions and 15 deletions
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13
src/eDFT/allocate_grid.f90
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@ -1,4 +1,5 @@
subroutine allocate_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent,nGrid) subroutine allocate_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent, &
radial_precision,nRad,nAng,nGrid)
! Allocate quadrature grid with numgrid (Radovan Bast) ! Allocate quadrature grid with numgrid (Radovan Bast)
@ -22,11 +23,14 @@ subroutine allocate_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_m
double precision,intent(in) :: min_exponent(nNuc,maxL+1) double precision,intent(in) :: min_exponent(nNuc,maxL+1)
double precision,intent(in) :: max_exponent(nNuc) double precision,intent(in) :: max_exponent(nNuc)
double precision :: radial_precision
integer,intent(in) :: nRad
integer,intent(in) :: nAng
! Local variables ! Local variables
integer :: iNuc integer :: iNuc
double precision :: radial_precision
integer :: min_num_angular_points integer :: min_num_angular_points
integer :: max_num_angular_points integer :: max_num_angular_points
integer :: num_points integer :: num_points
@ -40,9 +44,8 @@ subroutine allocate_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_m
! Set useful variables ! Set useful variables
radial_precision = 1d-12 min_num_angular_points = nAng
min_num_angular_points = 6 ! SG-0 max_num_angular_points = nAng
max_num_angular_points = 170 ! SG-3
! Get total number of grid points ! Get total number of grid points

13
src/eDFT/build_grid.f90
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@ -1,5 +1,5 @@
subroutine build_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent, & subroutine build_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent, &
nGrid,weight,root) radial_precision,nRad,nAng,nGrid,weight,root)
! Compute quadrature grid with numgrid (Radovan Bast) ! Compute quadrature grid with numgrid (Radovan Bast)
@ -23,6 +23,9 @@ subroutine build_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,
double precision,intent(in) :: min_exponent(nNuc,maxL+1) double precision,intent(in) :: min_exponent(nNuc,maxL+1)
double precision,intent(in) :: max_exponent(nNuc) double precision,intent(in) :: max_exponent(nNuc)
double precision,intent(in) :: radial_precision
integer,intent(in) :: nRad
integer,intent(in) :: nAng
integer,intent(in) :: nGrid integer,intent(in) :: nGrid
! Local variables ! Local variables
@ -30,7 +33,6 @@ subroutine build_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,
integer :: iNuc integer :: iNuc
integer :: iG integer :: iG
double precision :: radial_precision
integer :: min_num_angular_points integer :: min_num_angular_points
integer :: max_num_angular_points integer :: max_num_angular_points
integer :: num_points integer :: num_points
@ -45,9 +47,8 @@ subroutine build_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,
! Set useful variables ! Set useful variables
radial_precision = 1d-12 min_num_angular_points = nAng
min_num_angular_points = 6 ! SG-0 max_num_angular_points = nAng
max_num_angular_points = 170 ! SG-3
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Main loop over atoms ! Main loop over atoms
@ -76,7 +77,7 @@ subroutine build_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,
rNuc(:,3), & rNuc(:,3), &
int(ZNuc(:)), & int(ZNuc(:)), &
root(1,iG+1:num_points), & root(1,iG+1:num_points), &
root(3,iG+1:num_points), & root(2,iG+1:num_points), &
root(3,iG+1:num_points), & root(3,iG+1:num_points), &
weight(iG+1:num_points) ) weight(iG+1:num_points) )

15
src/eDFT/eDFT.f90
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@ -32,10 +32,15 @@ program eDFT
character(len=7) :: method character(len=7) :: method
integer :: x_rung,c_rung integer :: x_rung,c_rung
character(len=12) :: x_DFA ,c_DFA character(len=12) :: x_DFA ,c_DFA
integer :: SGn integer :: SGn
integer :: nRad,nAng,nGrid double precision :: radial_precision
integer :: nRad
integer :: nAng
integer :: nGrid
double precision,allocatable :: root(:,:) double precision,allocatable :: root(:,:)
double precision,allocatable :: weight(:) double precision,allocatable :: weight(:)
double precision,allocatable :: AO(:,:) double precision,allocatable :: AO(:,:)
double precision,allocatable :: dAO(:,:,:) double precision,allocatable :: dAO(:,:,:)
@ -128,14 +133,16 @@ program eDFT
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Construct quadrature grid ! Construct quadrature grid
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! call read_grid(SGn,nRad,nAng,nGrid) call read_grid(SGn,nRad,nAng,nGrid)
radial_precision = 1d-7
call allocate_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent,nGrid) call allocate_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent, &
radial_precision,nRad,nAng,nGrid)
allocate(root(ncart,nGrid),weight(nGrid)) allocate(root(ncart,nGrid),weight(nGrid))
call build_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent, & call build_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent, &
nGrid,weight,root) radial_precision,nRad,nAng,nGrid,weight,root)
! call quadrature_grid(nRad,nAng,nGrid,root,weight) ! call quadrature_grid(nRad,nAng,nGrid,root,weight)