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fixed bug for X atoms in grid DFT

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This commit is contained in:
Emmanuel Giner 2019-03-27 13:14:55 +01:00
parent 02968f569e
commit 2cd5694e0f
1 changed files with 5 additions and 0 deletions
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src/becke_numerical_grid/step_function_becke.irp.f
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@ -31,6 +31,10 @@ 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))
@ -38,6 +42,7 @@ 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))