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https://github.com/QuantumPackage/qp2.git
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203 lines
6.4 KiB
Fortran
203 lines
6.4 KiB
Fortran
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subroutine test_f_HF_valence_ab
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implicit none
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BEGIN_DOC
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! routine to test the function f_HF(r1,r2)
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!
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! the integral over r1,r2 should be equal to the alpha/beta interaction of HF determinant
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END_DOC
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integer :: ipoint,i,j,i_i,j_j,jpoint
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double precision :: accu_val,accu_ful, weight1,weight2, r1(3),integral_psi_val,integral_psi,r2(3),two_bod
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accu_2 = 0.d0
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! You compute the coulomb repulsion between alpha-beta electrons for HF
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do i = 1, n_occ_val_orb_for_hf(1)
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i_i = list_valence_orb_for_hf(i,1)
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do j = 1, n_occ_val_orb_for_hf(2)
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j_j = list_valence_orb_for_hf(j,2)
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accu_2 += mo_two_e_integrals_jj(j_j,i_i)
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enddo
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enddo
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print*,''
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print*,''
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print*,''
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print*,'**************************'
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print*,'**************************'
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print*,'Routine to test the f_HF(r1,r2) function'
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print*,'**************************'
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print*,''
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print*,''
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print*,''
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print*,'**************************'
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print*,'<HF| We_ee^{ab}|HF> = ',accu_2
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print*,'**************************'
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print*,'semi analytical form '
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accu_val = 0.d0
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! You integrate on r2 the analytical integral over r1 of f_HF(r1,r2)
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do ipoint = 1, n_points_final_grid
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weight1 =final_weight_at_r_vector(ipoint)
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r2(1) = final_grid_points(1,ipoint)
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r2(2) = final_grid_points(2,ipoint)
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r2(3) = final_grid_points(3,ipoint)
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call integral_f_HF_valence_ab(r2,integral_psi_val)
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accu_val += integral_psi_val * weight1
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enddo
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print*,'**************************'
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! Should give you the alpha-beta repulsion of HF, excluding core contributions,
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print*,'int dr1 dr2 f_HF(r1,r2) = ',accu_val
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double precision :: accu_2
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print*,'pure numerical form (might take quite some time as it grows as N_g^2 * N_e^2 * N_b^2 ...)'
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! You integrate brut force on r1 and r2
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accu_val = 0.d0
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do jpoint = 1, n_points_final_grid
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weight1 =final_weight_at_r_vector(jpoint)
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r1(1) = final_grid_points(1,jpoint)
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r1(2) = final_grid_points(2,jpoint)
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r1(3) = final_grid_points(3,jpoint)
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do ipoint = 1, n_points_final_grid
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weight2 =final_weight_at_r_vector(ipoint)
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r2(1) = final_grid_points(1,ipoint)
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r2(2) = final_grid_points(2,ipoint)
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r2(3) = final_grid_points(3,ipoint)
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call f_HF_valence_ab(r1,r2,integral_psi_val,two_bod)
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accu_val += integral_psi_val * weight1 * weight2
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enddo
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enddo
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print*,'int dr1 dr2 f_HF(r1,r2) = ',accu_val
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print*,'**************************'
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print*,'**************************'
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print*,'**************************'
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accu_val = 0.d0
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r1 = 0.d0
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r1(1) = 0.5d0
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print*,'r1 = ',r1
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! You compute the integral over r2 of f_HF(r1,r2)
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call integral_f_HF_valence_ab(r1,integral_psi)
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do ipoint = 1, n_points_final_grid
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weight1 =final_weight_at_r_vector(ipoint)
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r2(1) = final_grid_points(1,ipoint)
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r2(2) = final_grid_points(2,ipoint)
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r2(3) = final_grid_points(3,ipoint)
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call f_HF_valence_ab(r1,r2,integral_psi_val,two_bod)
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accu_val += integral_psi_val * weight1
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enddo
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print*,'int dr2 f_HF(r1,r2) = ',integral_psi
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print*,'analytical form = ',accu_val
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print*,'**************************'
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end
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subroutine test_f_ii_valence_ab
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implicit none
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BEGIN_DOC
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! routine to test the function f_ii(r1,r2)
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!
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! it should be the same that f_HF(r1,r2) only for inactive orbitals
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END_DOC
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integer :: ipoint
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double precision :: accu_f, accu_n2, weight, r1(3),r2(3)
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double precision :: accu_f_on_top
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double precision :: f_HF_val_ab,two_bod_dens_hf,f_ii_val_ab,two_bod_dens_ii
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accu_f = 0.d0
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accu_n2 = 0.d0
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do ipoint = 1, n_points_final_grid
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weight = final_weight_at_r_vector(ipoint)
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r1(1) = final_grid_points(1,ipoint)
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r1(2) = final_grid_points(2,ipoint)
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r1(3) = final_grid_points(3,ipoint)
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r2 = r1
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call f_HF_valence_ab(r1,r2,f_HF_val_ab,two_bod_dens_hf)
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call give_f_ii_val_ab(r1,r2,f_ii_val_ab,two_bod_dens_ii)
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accu_f += dabs(f_HF_val_ab - f_ii_val_ab) * weight
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accu_n2+= dabs(two_bod_dens_hf - two_bod_dens_ii) * weight
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accu_f_on_top += dabs(two_bod_dens_hf) * weight
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enddo
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print*,'**************************'
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print*,''
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print*,'accu_f = ',accu_f
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print*,'accu_n2 = ',accu_n2
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print*,''
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print*,'accu_f_on_top = ',accu_f_on_top
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end
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subroutine test_f_ia_valence_ab
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implicit none
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BEGIN_DOC
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! routine to test the function f_ii(r1,r2), f_ia(r1,r2) and f_aa(r1,r2)
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END_DOC
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integer :: ipoint,istate
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double precision :: accu_f, accu_n2, weight, r1(3),r2(3)
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double precision :: accu_f_on_top
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double precision :: f_ref,f_comp,on_top_ref,on_top_comp
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double precision :: f_ii_val_ab,two_bod_dens_ii,f_ia_val_ab,two_bod_dens_ia,f_aa_val_ab,two_bod_dens_aa
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double precision :: accu
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accu_f = 0.d0
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accu_n2 = 0.d0
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accu = 0.d0
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istate = 1
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do ipoint = 1, n_points_final_grid
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weight = final_weight_at_r_vector(ipoint)
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r1(1) = final_grid_points(1,ipoint)
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r1(2) = final_grid_points(2,ipoint)
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r1(3) = final_grid_points(3,ipoint)
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r2 = r1
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call give_f_ii_val_ab(r1,r2,f_ii_val_ab,two_bod_dens_ii)
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call give_f_ia_val_ab(r1,r2,f_ia_val_ab,two_bod_dens_ia,istate)
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call give_f_aa_val_ab(r1,r2,f_aa_val_ab,two_bod_dens_aa,istate)
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f_ref = f_psi_cas_ab_old(ipoint,istate)
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f_comp = f_ii_val_ab + f_ia_val_ab + f_aa_val_ab
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on_top_ref = total_cas_on_top_density(ipoint,istate)
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on_top_comp= two_bod_dens_ii + two_bod_dens_ia + two_bod_dens_aa
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accu_f += dabs(f_ref - f_comp) * weight
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accu_n2+= dabs(on_top_ref - on_top_comp) * weight
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accu += f_ref * weight
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enddo
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print*,'**************************'
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print*,''
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print*,'accu_f = ',accu_f
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print*,'accu_n2 = ',accu_n2
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print*,''
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print*,'accu = ',accu
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end
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subroutine test_f_ii_ia_aa_valence_ab
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implicit none
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BEGIN_DOC
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! routine to test the function f_Psi(r1,r2) based on core/inactive/active orbitals
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END_DOC
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integer :: ipoint,istate
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double precision :: accu_f, accu_n2, weight, r1(3),r2(3)
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double precision :: accu_f_on_top
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double precision :: f_ref,f_comp,on_top_ref,on_top_comp
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double precision :: f_ii_val_ab,two_bod_dens_ii,f_ia_val_ab,two_bod_dens_ia,f_aa_val_ab,two_bod_dens_aa
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double precision :: accu
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accu_f = 0.d0
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accu_n2 = 0.d0
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accu = 0.d0
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istate = 1
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do ipoint = 1, n_points_final_grid
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weight = final_weight_at_r_vector(ipoint)
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f_ref = f_psi_cas_ab(ipoint,istate)
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f_comp = f_psi_cas_ab_old(ipoint,istate)
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on_top_ref = total_cas_on_top_density(ipoint,istate)
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on_top_comp= on_top_cas_mu_r(ipoint,istate)
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accu_f += dabs(f_ref - f_comp) * weight
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accu_n2+= dabs(on_top_ref - on_top_comp) * weight
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accu += f_ref * weight
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enddo
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print*,'**************************'
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print*,''
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print*,'accu_f = ',accu_f
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print*,'accu_n2 = ',accu_n2
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print*,''
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print*,'accu = ',accu
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end
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