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fixed bug for dummy atoms X
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@ -195,6 +195,20 @@ BEGIN_PROVIDER [double precision, weight_at_r, (n_points_integration_angular,n_p
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enddo
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accu = 1.d0/accu
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weight_at_r(l,k,j) = tmp_array(j) * accu
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if(isnan(weight_at_r(l,k,j)))then
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print*,'isnan(weight_at_r(l,k,j))'
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print*,l,k,j
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accu = 0.d0
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do i = 1, nucl_num
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! function defined for each atom "i" by equation (13) and (21) with k == 3
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tmp_array(i) = cell_function_becke(r,i) ! P_n(r)
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print*,i,tmp_array(i)
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! Then you compute the summ the P_n(r) function for each of the "r" points
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accu += tmp_array(i)
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enddo
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write(*,'(100(F16.10,X))')tmp_array(j) , accu
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stop
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endif
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enddo
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enddo
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enddo
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@ -221,6 +235,12 @@ BEGIN_PROVIDER [double precision, final_weight_at_r, (n_points_integration_angul
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contrib_integration = derivative_knowles_function(alpha_knowles(int(nucl_charge(j))),m_knowles,x)&
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*knowles_function(alpha_knowles(int(nucl_charge(j))),m_knowles,x)**2
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final_weight_at_r(k,i,j) = weights_angular_points(k) * weight_at_r(k,i,j) * contrib_integration * dr_radial_integral
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if(isnan(final_weight_at_r(k,i,j)))then
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print*,'isnan(final_weight_at_r(k,i,j))'
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print*,k,i,j
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write(*,'(100(F16.10,X))')weights_angular_points(k) , weight_at_r(k,i,j) , contrib_integration , dr_radial_integral
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stop
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endif
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enddo
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enddo
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enddo
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@ -227,6 +227,8 @@ END_PROVIDER
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BEGIN_PROVIDER [double precision, one_e_dm_alpha_at_r, (n_points_final_grid,N_states) ]
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&BEGIN_PROVIDER [double precision, one_e_dm_beta_at_r, (n_points_final_grid,N_states) ]
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&BEGIN_PROVIDER [double precision, elec_beta_num_grid_becke , (N_states) ]
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&BEGIN_PROVIDER [double precision, elec_alpha_num_grid_becke , (N_states) ]
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implicit none
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BEGIN_DOC
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! one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
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@ -1,4 +1,4 @@
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BEGIN_PROVIDER [ double precision, slater_bragg_radii, (100)]
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BEGIN_PROVIDER [ double precision, slater_bragg_radii, (0:100)]
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implicit none
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BEGIN_DOC
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! atomic radii in Angstrom defined in table I of JCP 41, 3199 (1964) Slater
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@ -54,10 +54,10 @@ BEGIN_PROVIDER [ double precision, slater_bragg_radii, (100)]
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END_PROVIDER
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BEGIN_PROVIDER [double precision, slater_bragg_radii_ua, (100)]
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BEGIN_PROVIDER [double precision, slater_bragg_radii_ua, (0:100)]
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implicit none
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integer :: i
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do i = 1, 100
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do i = 0, 100
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slater_bragg_radii_ua(i) = slater_bragg_radii(i) * 1.889725989d0
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enddo
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END_PROVIDER
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