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105 lines
2.1 KiB
Fortran
105 lines
2.1 KiB
Fortran
program print_2rdm
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implicit none
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BEGIN_DOC
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! get the active part of the bielectronic energy on a given wave function.
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!
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! useful to test the active part of the spin trace 2 rdms
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END_DOC
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!no_vvvv_integrals = .True.
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read_wf = .True.
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!touch read_wf no_vvvv_integrals
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!call routine
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!call routine_bis
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call print_grad
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end
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subroutine print_grad
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implicit none
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integer :: i
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do i = 1, nMonoEx
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if(dabs(gradvec2(i)).gt.1.d-5)then
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print*,''
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print*,i,gradvec2(i),excit(:,i)
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endif
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enddo
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end
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subroutine routine_bis
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implicit none
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integer :: i,j
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double precision :: accu_d,accu_od
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!accu_d = 0.d0
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!accu_od = 0.d0
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!print*,''
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!print*,''
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!print*,''
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!do i = 1, mo_num
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! write(*,'(100(F8.5,X))')super_ci_dm(i,:)
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! accu_d += super_ci_dm(i,i)
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! do j = i+1, mo_num
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! accu_od += dabs(super_ci_dm(i,j) - super_ci_dm(j,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*,'accu_d = ',accu_d
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!print*,'n_elec = ',elec_num
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!print*,'accu_od= ',accu_od
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!print*,''
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!accu_d = 0.d0
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!do i = 1, N_det
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! accu_d += psi_coef(i,1)**2
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!enddo
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!print*,'accu_d = ',accu_d
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!provide superci_natorb
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provide switch_mo_coef
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mo_coef = switch_mo_coef
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call save_mos
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end
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subroutine routine
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integer :: i,j,k,l
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integer :: ii,jj,kk,ll
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double precision :: accu(4),twodm,thr,act_twodm2,integral,get_two_e_integral
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thr = 1.d-10
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accu = 0.d0
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do ll = 1, n_act_orb
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l = list_act(ll)
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do kk = 1, n_act_orb
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k = list_act(kk)
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do jj = 1, n_act_orb
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j = list_act(jj)
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do ii = 1, n_act_orb
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i = list_act(ii)
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integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
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accu(1) += state_av_act_two_rdm_spin_trace_mo(ii,jj,kk,ll) * integral
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enddo
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enddo
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enddo
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enddo
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print*,'accu = ',accu(1)
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accu = 0.d0
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do ll = 1, n_act_orb
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l = list_act(ll)
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do kk = 1, n_act_orb
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k = list_act(kk)
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do jj = 1, n_act_orb
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j = list_act(jj)
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do ii = 1, n_act_orb
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i = list_act(ii)
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integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
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accu(1) += state_av_act_two_rdm_openmp_spin_trace_mo(ii,jj,kk,ll) * integral
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enddo
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enddo
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enddo
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enddo
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print*,'accu = ',accu(1)
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print*,'psi_energy_two_e = ',psi_energy_two_e
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print *, psi_energy_with_nucl_rep
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end
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