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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-11 22:23:31 +01:00

fixed bug for X atoms in grid DFT

This commit is contained in:
Emmanuel Giner 2019-03-27 13:14:55 +01:00
parent 02968f569e
commit 2cd5694e0f

View File

@ -31,6 +31,10 @@ double precision function cell_function_becke(r,atom_number)
double precision :: mu_ij,nu_ij
double precision :: distance_i,distance_j,step_function_becke
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(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))
@ -38,6 +42,7 @@ double precision function cell_function_becke(r,atom_number)
cell_function_becke = 1.d0
do j = 1, nucl_num
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(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))