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added all the angular integration grid

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This commit is contained in:
Emmanuel Giner 2020-06-27 13:31:29 +02:00
parent 28605c76b9
commit 2a4497d067
1 changed files with 104 additions and 0 deletions
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104
src/becke_numerical_grid/angular_grid_pts.irp.f Normal file
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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 (0006)
call LD0006(X,Y,Z,W,n_points_integration_angular)
case (0014)
call LD0014(X,Y,Z,W,n_points_integration_angular)
case (0026)
call LD0026(X,Y,Z,W,n_points_integration_angular)
case (0038)
call LD0038(X,Y,Z,W,n_points_integration_angular)
case (0050)
call LD0050(X,Y,Z,W,n_points_integration_angular)
case (0074)
call LD0074(X,Y,Z,W,n_points_integration_angular)
case (0086)
call LD0086(X,Y,Z,W,n_points_integration_angular)
case (0110)
call LD0110(X,Y,Z,W,n_points_integration_angular)
case (0146)
call LD0146(X,Y,Z,W,n_points_integration_angular)
case (0170)
call LD0170(X,Y,Z,W,n_points_integration_angular)
case (0194)
call LD0194(X,Y,Z,W,n_points_integration_angular)
case (0230)
call LD0230(X,Y,Z,W,n_points_integration_angular)
case (0266)
call LD0266(X,Y,Z,W,n_points_integration_angular)
case (0302)
call LD0302(X,Y,Z,W,n_points_integration_angular)
case (0350)
call LD0350(X,Y,Z,W,n_points_integration_angular)
case (0434)
call LD0434(X,Y,Z,W,n_points_integration_angular)
case (0590)
call LD0590(X,Y,Z,W,n_points_integration_angular)
case (0770)
call LD0770(X,Y,Z,W,n_points_integration_angular)
case (0974)
call LD0974(X,Y,Z,W,n_points_integration_angular)
case (1202)
call LD1202(X,Y,Z,W,n_points_integration_angular)
case (1454)
call LD1454(X,Y,Z,W,n_points_integration_angular)
case (1730)
call LD1730(X,Y,Z,W,n_points_integration_angular)
case (2030)
call LD2030(X,Y,Z,W,n_points_integration_angular)
case (2354)
call LD2354(X,Y,Z,W,n_points_integration_angular)
case (2702)
call LD2702(X,Y,Z,W,n_points_integration_angular)
case (3074)
call LD3074(X,Y,Z,W,n_points_integration_angular)
case (3470)
call LD3470(X,Y,Z,W,n_points_integration_angular)
case (3890)
call LD3890(X,Y,Z,W,n_points_integration_angular)
case (4334)
call LD4334(X,Y,Z,W,n_points_integration_angular)
case (4802)
call LD4802(X,Y,Z,W,n_points_integration_angular)
case (5294)
call LD5294(X,Y,Z,W,n_points_integration_angular)
case (5810)
call LD5810(X,Y,Z,W,n_points_integration_angular)
case default
print *, irp_here//': wrong n_points_integration_angular. See in ${QP_ROOT}/src/becke_numerical_grid/list_angular_grid to see the possible angular grid points. Ex: '
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