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fixed bugs with dummy atom and becke grid

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This commit is contained in:
Anthony Scemama 2019-05-28 18:49:21 +02:00
parent 982855eeb5
commit 96c17686b4
5 changed files with 16 additions and 11 deletions
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9
src/becke_numerical_grid/atomic_number.irp.f Normal file
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@ -0,0 +1,9 @@
BEGIN_PROVIDER [ integer, grid_atomic_number, (nucl_num) ]
implicit none
BEGIN_DOC
! Atomic number used to adjust the grid
END_DOC
grid_atomic_number(:) = max(1,int(nucl_charge(:)))
END_PROVIDER

6
src/becke_numerical_grid/grid_becke.irp.f
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@ -146,7 +146,7 @@ BEGIN_PROVIDER [double precision, grid_points_per_atom, (3,n_points_integration_
x = grid_points_radial(j) x = grid_points_radial(j)
! value of the radial coordinate for the integration ! value of the radial coordinate for the integration
r = knowles_function(alpha_knowles(int(nucl_charge(i))),m_knowles,x) r = knowles_function(alpha_knowles(grid_atomic_number(i)),m_knowles,x)
! explicit values of the grid points centered around each atom ! explicit values of the grid points centered around each atom
do k = 1, n_points_integration_angular do k = 1, n_points_integration_angular
@ -232,8 +232,8 @@ BEGIN_PROVIDER [double precision, final_weight_at_r, (n_points_integration_angul
do i = 1, n_points_radial_grid -1 !for each radial grid attached to the "jth" atom do i = 1, n_points_radial_grid -1 !for each radial grid attached to the "jth" atom
x = grid_points_radial(i) ! x value for the mapping of the [0, +\infty] to [0,1] x = grid_points_radial(i) ! x value for the mapping of the [0, +\infty] to [0,1]
do k = 1, n_points_integration_angular ! for each angular point attached to the "jth" atom do k = 1, n_points_integration_angular ! for each angular point attached to the "jth" atom
contrib_integration = derivative_knowles_function(alpha_knowles(int(nucl_charge(j))),m_knowles,x)& contrib_integration = derivative_knowles_function(alpha_knowles(grid_atomic_number(j)),m_knowles,x)&
*knowles_function(alpha_knowles(int(nucl_charge(j))),m_knowles,x)**2 *knowles_function(alpha_knowles(grid_atomic_number(j)),m_knowles,x)**2
final_weight_at_r(k,i,j) = weights_angular_points(k) * weight_at_r(k,i,j) * contrib_integration * dr_radial_integral final_weight_at_r(k,i,j) = weights_angular_points(k) * weight_at_r(k,i,j) * contrib_integration * dr_radial_integral
if(isnan(final_weight_at_r(k,i,j)))then if(isnan(final_weight_at_r(k,i,j)))then
print*,'isnan(final_weight_at_r(k,i,j))' print*,'isnan(final_weight_at_r(k,i,j))'

3
src/becke_numerical_grid/grid_becke_vector.irp.f
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@ -1,5 +1,6 @@
BEGIN_PROVIDER [integer, n_points_final_grid] BEGIN_PROVIDER [integer, n_points_final_grid]
implicit none
BEGIN_DOC BEGIN_DOC
! Number of points which are non zero ! Number of points which are non zero
END_DOC END_DOC
@ -8,7 +9,7 @@ BEGIN_PROVIDER [integer, n_points_final_grid]
do j = 1, nucl_num do j = 1, nucl_num
do i = 1, n_points_radial_grid -1 do i = 1, n_points_radial_grid -1
do k = 1, n_points_integration_angular do k = 1, n_points_integration_angular
if(dabs(final_weight_at_r(k,i,j)) < tresh_grid)then if(dabs(final_weight_at_r(k,i,j)) < thresh_grid)then
cycle cycle
endif endif
n_points_final_grid += 1 n_points_final_grid += 1

5
src/becke_numerical_grid/step_function_becke.irp.f
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@ -31,10 +31,6 @@ double precision function cell_function_becke(r,atom_number)
double precision :: mu_ij,nu_ij double precision :: mu_ij,nu_ij
double precision :: distance_i,distance_j,step_function_becke double precision :: distance_i,distance_j,step_function_becke
integer :: j integer :: j
if(int(nucl_charge(atom_number))==0)then
cell_function_becke = 0.d0
return
endif
distance_i = (r(1) - nucl_coord_transp(1,atom_number) ) * (r(1) - nucl_coord_transp(1,atom_number)) distance_i = (r(1) - nucl_coord_transp(1,atom_number) ) * (r(1) - nucl_coord_transp(1,atom_number))
distance_i += (r(2) - nucl_coord_transp(2,atom_number) ) * (r(2) - nucl_coord_transp(2,atom_number)) distance_i += (r(2) - nucl_coord_transp(2,atom_number) ) * (r(2) - nucl_coord_transp(2,atom_number))
distance_i += (r(3) - nucl_coord_transp(3,atom_number) ) * (r(3) - nucl_coord_transp(3,atom_number)) distance_i += (r(3) - nucl_coord_transp(3,atom_number) ) * (r(3) - nucl_coord_transp(3,atom_number))
@ -42,7 +38,6 @@ double precision function cell_function_becke(r,atom_number)
cell_function_becke = 1.d0 cell_function_becke = 1.d0
do j = 1, nucl_num do j = 1, nucl_num
if(j==atom_number)cycle if(j==atom_number)cycle
if(int(nucl_charge(j))==0)cycle
distance_j = (r(1) - nucl_coord_transp(1,j) ) * (r(1) - nucl_coord_transp(1,j)) distance_j = (r(1) - nucl_coord_transp(1,j) ) * (r(1) - nucl_coord_transp(1,j))
distance_j+= (r(2) - nucl_coord_transp(2,j) ) * (r(2) - nucl_coord_transp(2,j)) distance_j+= (r(2) - nucl_coord_transp(2,j) ) * (r(2) - nucl_coord_transp(2,j))
distance_j+= (r(3) - nucl_coord_transp(3,j) ) * (r(3) - nucl_coord_transp(3,j)) distance_j+= (r(3) - nucl_coord_transp(3,j) ) * (r(3) - nucl_coord_transp(3,j))

4
src/nuclei/atomic_radii.irp.f
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@ -66,7 +66,7 @@ BEGIN_PROVIDER [double precision, slater_bragg_radii_per_atom, (nucl_num)]
implicit none implicit none
integer :: i integer :: i
do i = 1, nucl_num do i = 1, nucl_num
slater_bragg_radii_per_atom(i) = slater_bragg_radii(int(nucl_charge(i))) slater_bragg_radii_per_atom(i) = slater_bragg_radii(max(1,int(nucl_charge(i))))
enddo enddo
END_PROVIDER END_PROVIDER
@ -74,7 +74,7 @@ BEGIN_PROVIDER [double precision, slater_bragg_radii_per_atom_ua, (nucl_num)]
implicit none implicit none
integer :: i integer :: i
do i = 1, nucl_num do i = 1, nucl_num
slater_bragg_radii_per_atom_ua(i) = slater_bragg_radii_ua(int(nucl_charge(i))) slater_bragg_radii_per_atom_ua(i) = slater_bragg_radii_ua(max(1,int(nucl_charge(i))))
enddo enddo
END_PROVIDER END_PROVIDER