LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
Code Releases Activity

added all possible angular grid points as possible choices

Browse Source
This commit is contained in:
Emmanuel Giner 2020-06-17 13:00:09 +02:00
parent 0850fa6f72
commit 28605c76b9
1 changed files with 0 additions and 69 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

69
src/becke_numerical_grid/grid_becke.irp.f
View File

@ -39,75 +39,6 @@ BEGIN_PROVIDER [integer, n_points_grid_per_atom]
END_DOC END_DOC
n_points_grid_per_atom = n_points_integration_angular * n_points_radial_grid n_points_grid_per_atom = n_points_integration_angular * n_points_radial_grid
END_PROVIDER
BEGIN_PROVIDER [double precision, angular_quadrature_points, (n_points_integration_angular,3) ]
&BEGIN_PROVIDER [double precision, weights_angular_points, (n_points_integration_angular)]
implicit none
BEGIN_DOC
! weights and grid points for the integration on the angular variables on
! the unit sphere centered on (0,0,0)
! According to the LEBEDEV scheme
END_DOC
include 'constants.include.F'
integer :: i
double precision :: accu
double precision :: degre_rad
double precision :: x(n_points_integration_angular)
double precision :: y(n_points_integration_angular)
double precision :: z(n_points_integration_angular)
double precision :: w(n_points_integration_angular)
degre_rad = pi/180.d0
accu = 0.d0
select case (n_points_integration_angular)
case (5810)
call LD5810(X,Y,Z,W,n_points_integration_angular)
case (2030)
call LD2030(X,Y,Z,W,n_points_integration_angular)
case (1202)
call LD1202(X,Y,Z,W,n_points_integration_angular)
case (0590)
call LD0590(X,Y,Z,W,n_points_integration_angular)
case (302)
call LD0302(X,Y,Z,W,n_points_integration_angular)
case (266)
call LD0266(X,Y,Z,W,n_points_integration_angular)
case (194)
call LD0194(X,Y,Z,W,n_points_integration_angular)
case (170)
call LD0170(X,Y,Z,W,n_points_integration_angular)
case (74)
call LD0074(X,Y,Z,W,n_points_integration_angular)
case (50)
call LD0050(X,Y,Z,W,n_points_integration_angular)
case default
print *, irp_here//': wrong n_points_integration_angular. Expected:'
print *, '[ 50 | 74 | 170 | 194 | 266 | 302 | 590 | 1202 | 2030 | 5810 ]'
stop -1
end select
do i = 1, n_points_integration_angular
angular_quadrature_points(i,1) = x(i)
angular_quadrature_points(i,2) = y(i)
angular_quadrature_points(i,3) = z(i)
weights_angular_points(i) = w(i) * 4.d0 * pi
accu += w(i)
enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [integer , m_knowles] BEGIN_PROVIDER [integer , m_knowles]