mirror of
https://github.com/pfloos/quack
synced 2024-06-02 03:15:31 +02:00
build and allocate numgrid
This commit is contained in:
parent
23e752f5d1
commit
f6323a55e4
19
input/basis
19
input/basis
|
|
@ -1,18 +1,9 @@
|
|||
1 3
|
||||
S 3
|
||||
1 13.0100000 0.0196850
|
||||
2 1.9620000 0.1379770
|
||||
3 0.4446000 0.4781480
|
||||
1 38.3600000 0.0238090
|
||||
2 5.7700000 0.1548910
|
||||
3 1.2400000 0.4699870
|
||||
S 1
|
||||
1 0.1220000 1.0000000
|
||||
1 0.2976000 1.0000000
|
||||
P 1
|
||||
1 0.7270000 1.0000000
|
||||
2 3
|
||||
S 3
|
||||
1 13.0100000 0.0196850
|
||||
2 1.9620000 0.1379770
|
||||
3 0.4446000 0.4781480
|
||||
S 1
|
||||
1 0.1220000 1.0000000
|
||||
P 1
|
||||
1 0.7270000 1.0000000
|
||||
1 1.2750000 1.0000000
|
||||
|
|
|
|||
|
|
@ -1,5 +1,4 @@
|
|||
# nAt nEla nElb nCore nRyd
|
||||
2 1 1 0 0
|
||||
1 1 1 0 0
|
||||
# Znuc x y z
|
||||
H 0. 0. 0.
|
||||
H 0. 0. 1.4
|
||||
He 0.0 0.0 0.0
|
||||
|
|
|
|||
|
|
@ -1,4 +1,3 @@
|
|||
2
|
||||
1
|
||||
|
||||
H 0.0000000000 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.7408481486
|
||||
He 0.0000000000 0.0000000000 0.0000000000
|
||||
|
|
|
|||
19
input/weight
19
input/weight
|
|
@ -1,18 +1,9 @@
|
|||
1 3
|
||||
S 3
|
||||
1 13.0100000 0.0196850
|
||||
2 1.9620000 0.1379770
|
||||
3 0.4446000 0.4781480
|
||||
1 38.3600000 0.0238090
|
||||
2 5.7700000 0.1548910
|
||||
3 1.2400000 0.4699870
|
||||
S 1
|
||||
1 0.1220000 1.0000000
|
||||
1 0.2976000 1.0000000
|
||||
P 1
|
||||
1 0.7270000 1.0000000
|
||||
2 3
|
||||
S 3
|
||||
1 13.0100000 0.0196850
|
||||
2 1.9620000 0.1379770
|
||||
3 0.4446000 0.4781480
|
||||
S 1
|
||||
1 0.1220000 1.0000000
|
||||
P 1
|
||||
1 0.7270000 1.0000000
|
||||
1 1.2750000 1.0000000
|
||||
|
|
|
|||
67
src/eDFT/allocate_grid.f90
Normal file
67
src/eDFT/allocate_grid.f90
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
subroutine allocate_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent,nGrid)
|
||||
|
||||
! Allocate 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) :: nShell
|
||||
integer,intent(in) :: TotAngMomShell(maxShell)
|
||||
double precision,intent(in) :: ExpShell(maxShell,maxK)
|
||||
|
||||
integer,intent(in) :: max_ang_mom(nNuc)
|
||||
double precision,intent(in) :: min_exponent(nNuc,maxL+1)
|
||||
double precision,intent(in) :: max_exponent(nNuc)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: iNuc
|
||||
|
||||
double precision :: radial_precision
|
||||
integer :: min_num_angular_points
|
||||
integer :: max_num_angular_points
|
||||
integer :: num_points
|
||||
|
||||
integer :: center_index
|
||||
type(c_ptr) :: context
|
||||
|
||||
! Output variables
|
||||
|
||||
integer,intent(out) :: nGrid
|
||||
|
||||
! Set useful variables
|
||||
|
||||
radial_precision = 1d-12
|
||||
min_num_angular_points = 6 ! SG-0
|
||||
max_num_angular_points = 170 ! SG-3
|
||||
|
||||
! Get total number of grid points
|
||||
|
||||
nGrid = 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,:) )
|
||||
|
||||
nGrid = nGrid + numgrid_get_num_grid_points(context)
|
||||
|
||||
call numgrid_free_atom_grid(context)
|
||||
|
||||
end do
|
||||
|
||||
end subroutine allocate_grid
|
||||
104
src/eDFT/build_grid.f90
Normal file
104
src/eDFT/build_grid.f90
Normal file
|
|
@ -0,0 +1,104 @@
|
|||
subroutine build_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent, &
|
||||
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) :: nShell
|
||||
integer,intent(in) :: TotAngMomShell(maxShell)
|
||||
double precision,intent(in) :: ExpShell(maxShell,maxK)
|
||||
|
||||
integer,intent(in) :: max_ang_mom(nNuc)
|
||||
double precision,intent(in) :: min_exponent(nNuc,maxL+1)
|
||||
double precision,intent(in) :: max_exponent(nNuc)
|
||||
|
||||
integer,intent(in) :: nGrid
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: iNuc
|
||||
integer :: iG
|
||||
|
||||
double precision :: radial_precision
|
||||
integer :: min_num_angular_points
|
||||
integer :: max_num_angular_points
|
||||
integer :: num_points
|
||||
|
||||
integer :: center_index
|
||||
type(c_ptr) :: context
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: root(ncart,nGrid)
|
||||
double precision,intent(out) :: weight(nGrid)
|
||||
|
||||
! Set useful variables
|
||||
|
||||
radial_precision = 1d-12
|
||||
min_num_angular_points = 6 ! SG-0
|
||||
max_num_angular_points = 170 ! SG-3
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Main loop over atoms
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
iG = 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,:) )
|
||||
|
||||
center_index = iNuc - 1
|
||||
num_points = numgrid_get_num_grid_points(context)
|
||||
|
||||
call numgrid_get_grid(context, &
|
||||
nNuc, &
|
||||
center_index, &
|
||||
rNuc(:,1), &
|
||||
rNuc(:,2), &
|
||||
rNuc(:,3), &
|
||||
int(ZNuc(:)), &
|
||||
root(1,iG+1:num_points), &
|
||||
root(3,iG+1:num_points), &
|
||||
root(3,iG+1:num_points), &
|
||||
weight(iG+1:num_points) )
|
||||
|
||||
iG = iG + num_points
|
||||
|
||||
call numgrid_free_atom_grid(context)
|
||||
|
||||
end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! End main loop over atoms
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
! Print grid
|
||||
|
||||
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 subroutine build_grid
|
||||
|
|
@ -128,14 +128,16 @@ program eDFT
|
|||
!------------------------------------------------------------------------
|
||||
! Construct quadrature grid
|
||||
!------------------------------------------------------------------------
|
||||
call read_grid(SGn,nRad,nAng,nGrid)
|
||||
! call read_grid(SGn,nRad,nAng,nGrid)
|
||||
|
||||
call allocate_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent,nGrid)
|
||||
|
||||
allocate(root(ncart,nGrid),weight(nGrid))
|
||||
call quadrature_grid(nRad,nAng,nGrid,root,weight)
|
||||
|
||||
! Test numgrid
|
||||
call build_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent, &
|
||||
nGrid,weight,root)
|
||||
|
||||
call test_numgrid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent)
|
||||
! call quadrature_grid(nRad,nAng,nGrid,root,weight)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Calculate AO values at grid points
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user