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Bug in map_integrals.irp.d fixed
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8a966ed732
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@ -98,6 +98,7 @@ subroutine get_ao_bielec_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_
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PROVIDE ao_bielec_integrals_in_map
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PROVIDE ao_bielec_integrals_in_map
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thresh = ao_integrals_threshold
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thresh = ao_integrals_threshold
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non_zero_int = 0
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if (ao_overlap_abs(j,l) < thresh) then
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if (ao_overlap_abs(j,l) < thresh) then
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out_val = 0.d0
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out_val = 0.d0
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return
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return
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@ -6,5 +6,9 @@ from perturbation import perturbations
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s = H_apply("PT2",SingleRef=True)
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s = H_apply("PT2",SingleRef=True)
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s.set_perturbation("epstein_nesbet_sc2_projected")
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s.set_perturbation("epstein_nesbet_sc2_projected")
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print s
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print s
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s = H_apply("PT2_en_sc2",SingleRef=True)
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s.set_perturbation("epstein_nesbet_sc2")
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print s
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END_SHELL
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END_SHELL
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@ -11,9 +11,9 @@ program cisd_sc2_selected
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allocate (pt2(N_st), norm_pert(N_st), H_pert_diag(N_st),E_old(N_st))
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allocate (pt2(N_st), norm_pert(N_st), H_pert_diag(N_st),E_old(N_st))
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pt2 = 1.d0
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pt2 = 1.d0
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perturbation = "epstein_nesbet_sc2"
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perturbation = "epstein_nesbet_sc2_projected"
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E_old(1) = HF_energy
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E_old(1) = HF_energy
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davidson_threshold = 1.d-6
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davidson_threshold = 1.d-8
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if (N_det > n_det_max_cisd_sc2) then
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if (N_det > n_det_max_cisd_sc2) then
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call diagonalize_CI_SC2
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call diagonalize_CI_SC2
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call save_wavefunction
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call save_wavefunction
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@ -80,7 +80,8 @@ program cisd_sc2_selected
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integer :: imax
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integer :: imax
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print *, 'PT2(SC2) = ', pt2(i)
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print *, 'PT2(SC2) = ', pt2(i)
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print *, 'E(SC2) = ', CI_SC2_energy(i)
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print *, 'E(SC2) = ', CI_SC2_energy(i)
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print *, 'E_before(SC2)+PT2(SC2) = ', (CI_SC2_energy(i)+pt2(i))
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print *, 'E_before(SC2)+PT2(SC2) = ', CI_SC2_energy(i)+pt2(i)
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print *, 'E_before(SC2)+PT2(SC2)_new = ', CI_SC2_energy(i)+pt2(i)*(1.d0+norm_pert)
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print*,'greater coeficient of the state : ',dabs(psi_coef(imax,i))
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print*,'greater coeficient of the state : ',dabs(psi_coef(imax,i))
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call get_excitation_degree(ref_bitmask,psi_det(1,1,imax),degree,N_int)
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call get_excitation_degree(ref_bitmask,psi_det(1,1,imax),degree,N_int)
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@ -33,6 +33,7 @@ END_PROVIDER
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do j=1,N_states
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do j=1,N_states
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do i=1,N_det
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do i=1,N_det
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! CI_SC2_eigenvectors(i,j) = psi_coef(i,j)
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CI_SC2_eigenvectors(i,j) = CI_eigenvectors(i,j)
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CI_SC2_eigenvectors(i,j) = CI_eigenvectors(i,j)
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enddo
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enddo
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CI_SC2_electronic_energy(j) = CI_electronic_energy(j)
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CI_SC2_electronic_energy(j) = CI_electronic_energy(j)
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@ -571,6 +571,61 @@ subroutine i_H_psi_SC2(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx
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end
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end
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subroutine i_H_psi_SC2_verbose(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx_repeat)
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use bitmasks
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BEGIN_DOC
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! <key|H|psi> for the various Nstate
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!
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! returns in addition
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!
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! the array of the index of the non connected determinants to key1
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!
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! in order to know what double excitation can be repeated on key1
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!
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! idx_repeat(0) is the number of determinants that can be used
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!
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! to repeat the excitations
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END_DOC
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implicit none
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integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate
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integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
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integer(bit_kind), intent(in) :: key(Nint,2)
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double precision, intent(in) :: coef(Ndet_max,Nstate)
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double precision, intent(out) :: i_H_psi_array(Nstate)
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integer , intent(out) :: idx_repeat(0:Ndet)
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integer :: i, ii,j
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double precision :: phase
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integer :: exc(0:2,2,2)
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double precision :: hij
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integer :: idx(0:Ndet)
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ASSERT (Nint > 0)
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ASSERT (N_int == Nint)
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ASSERT (Nstate > 0)
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ASSERT (Ndet > 0)
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ASSERT (Ndet_max >= Ndet)
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i_H_psi_array = 0.d0
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call filter_connected_i_H_psi0_SC2(keys,key,Nint,Ndet,idx,idx_repeat)
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print*,'--------'
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do ii=1,idx(0)
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print*,'--'
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i = idx(ii)
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!DEC$ FORCEINLINE
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call i_H_j(keys(1,1,i),key,Nint,hij)
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if (i==1)then
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print*,'i==1 !!'
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endif
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print*,coef(i,1) * hij,coef(i,1),hij
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do j = 1, Nstate
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i_H_psi_array(j) = i_H_psi_array(j) + coef(i,j)*hij
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enddo
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print*,i_H_psi_array(1)
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enddo
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print*,'------'
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end
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subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)
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subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)
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use bitmasks
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use bitmasks
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@ -39,7 +39,6 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
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ASSERT (Nint == N_int)
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ASSERT (Nint == N_int)
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ASSERT (Nint > 0)
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ASSERT (Nint > 0)
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double precision :: tmp
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call i_H_psi_SC2(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array,idx_repeat)
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call i_H_psi_SC2(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array,idx_repeat)
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accu_e_corr = 0.d0
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accu_e_corr = 0.d0
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!$IVDEP
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!$IVDEP
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@ -47,6 +46,7 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
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accu_e_corr = accu_e_corr + E_corr_per_selectors(idx_repeat(i))
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accu_e_corr = accu_e_corr + E_corr_per_selectors(idx_repeat(i))
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enddo
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enddo
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h = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
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h = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
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delta_E = 1.d0/(CI_SC2_electronic_energy(1) - h)
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c_pert(1) = i_H_psi_array(1) /(CI_SC2_electronic_energy(1) - h)
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c_pert(1) = i_H_psi_array(1) /(CI_SC2_electronic_energy(1) - h)
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@ -54,10 +54,6 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
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do i =2,N_st
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do i =2,N_st
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H_pert_diag(i) = h
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H_pert_diag(i) = h
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! if(CI_SC2_electronic_energy(i)>h.and.CI_SC2_electronic_energy(i).ne.0.d0)then
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! c_pert(i) = -1.d0
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! e_2_pert(i) = -2.d0
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! else if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
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if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
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if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
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c_pert(i) = i_H_psi_array(i) / (-dabs(CI_SC2_electronic_energy(i) - h))
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c_pert(i) = i_H_psi_array(i) / (-dabs(CI_SC2_electronic_energy(i) - h))
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e_2_pert(i) = (c_pert(i) * i_H_psi_array(i))
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e_2_pert(i) = (c_pert(i) * i_H_psi_array(i))
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@ -76,7 +72,6 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
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enddo
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enddo
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if(degree==4)then
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if(degree==4)then
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! <psi|delta_H|psi>
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! <psi|delta_H|psi>
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call i_H_j(ref_bitmask,det_pert,Nint,h0j)
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H_pert_diag(1) = e_2_pert(1)
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H_pert_diag(1) = e_2_pert(1)
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e_2_pert_fonda = H_pert_diag(1)
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e_2_pert_fonda = H_pert_diag(1)
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do i = 1, N_st
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do i = 1, N_st
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@ -25,7 +25,13 @@ use bitmasks
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enddo
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enddo
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER[double precision, coef_hf_selector]
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BEGIN_PROVIDER[double precision, coef_hf_selector]
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&BEGIN_PROVIDER[double precision, inv_selectors_coef_hf]
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&BEGIN_PROVIDER[double precision, inv_selectors_coef_hf_squared]
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&BEGIN_PROVIDER[double precision, E_corr_per_selectors, (N_det_selectors)]
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&BEGIN_PROVIDER[double precision, E_corr_per_selectors, (N_det_selectors)]
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&BEGIN_PROVIDER[double precision, i_H_HF_per_selectors, (N_det_selectors)]
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&BEGIN_PROVIDER[double precision, Delta_E_per_selector, (N_det_selectors)]
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&BEGIN_PROVIDER[double precision, E_corr_double_only ]
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&BEGIN_PROVIDER[double precision, E_corr_second_order ]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! energy of correlation per determinant respect to the Hartree Fock determinant
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! energy of correlation per determinant respect to the Hartree Fock determinant
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@ -39,25 +45,33 @@ END_PROVIDER
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! coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
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! coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
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END_DOC
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END_DOC
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integer :: i,degree
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integer :: i,degree
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double precision :: hij,inv_selectors_coef_hf
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double precision :: hij,diag_H_mat_elem
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E_corr_double_only = 0.d0
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E_corr_second_order = 0.d0
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do i = 1, N_det_selectors
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do i = 1, N_det_selectors
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if(exc_degree_per_selectors(i)==2)then
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if(exc_degree_per_selectors(i)==2)then
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call i_H_j(ref_bitmask,psi_selectors(1,1,i),N_int,hij)
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call i_H_j(ref_bitmask,psi_selectors(1,1,i),N_int,hij)
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i_H_HF_per_selectors(i) = hij
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E_corr_per_selectors(i) = psi_selectors_coef(i,1) * hij
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E_corr_per_selectors(i) = psi_selectors_coef(i,1) * hij
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E_corr_double_only += E_corr_per_selectors(i)
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E_corr_second_order += hij * hij /(ref_bitmask_energy - diag_H_mat_elem(psi_selectors(1,1,i),N_int))
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elseif(exc_degree_per_selectors(i) == 0)then
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elseif(exc_degree_per_selectors(i) == 0)then
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coef_hf_selector = psi_selectors_coef(i,1)
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coef_hf_selector = psi_selectors_coef(i,1)
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E_corr_per_selectors(i) = -1000.d0
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E_corr_per_selectors(i) = -1000.d0
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Delta_E_per_selector(i) = 0.d0
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else
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else
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E_corr_per_selectors(i) = -1000.d0
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E_corr_per_selectors(i) = -1000.d0
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endif
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endif
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enddo
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enddo
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if (dabs(coef_hf_selector) > 1.d-8) then
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if (dabs(coef_hf_selector) > 1.d-8) then
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inv_selectors_coef_hf = 1.d0/coef_hf_selector
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inv_selectors_coef_hf = 1.d0/coef_hf_selector
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inv_selectors_coef_hf_squared = inv_selectors_coef_hf * inv_selectors_coef_hf
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else
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else
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inv_selectors_coef_hf = 0.d0
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inv_selectors_coef_hf = 0.d0
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inv_selectors_coef_hf_squared = 0.d0
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endif
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endif
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do i = 1,n_double_selectors
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do i = 1,n_double_selectors
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E_corr_per_selectors(double_index_selectors(i)) *=inv_selectors_coef_hf
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E_corr_per_selectors(double_index_selectors(i)) *=inv_selectors_coef_hf
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enddo
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enddo
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E_corr_double_only = E_corr_double_only * inv_selectors_coef_hf
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END_PROVIDER
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END_PROVIDER
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