From 12297812207d772c3ff17c29a1f093f204aeefcf Mon Sep 17 00:00:00 2001 From: Manu Date: Thu, 21 Aug 2014 11:14:30 +0200 Subject: [PATCH] Bug in map_integrals.irp.d fixed --- src/BiInts/map_integrals.irp.f | 3 +- src/CISD_SC2_selected/H_apply.irp.f | 4 ++ .../cisd_sc2_selection.irp.f | 7 ++- src/Dets/diagonalize_CI_SC2.irp.f | 1 + src/Dets/slater_rules.irp.f | 55 +++++++++++++++++++ src/Perturbation/pert_sc2.irp.f | 15 ++--- src/Selectors_full/e_corr_selectors.irp.f | 18 +++++- 7 files changed, 87 insertions(+), 16 deletions(-) diff --git a/src/BiInts/map_integrals.irp.f b/src/BiInts/map_integrals.irp.f index 1b8c511a..dfcca27c 100644 --- a/src/BiInts/map_integrals.irp.f +++ b/src/BiInts/map_integrals.irp.f @@ -98,11 +98,12 @@ subroutine get_ao_bielec_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_ PROVIDE ao_bielec_integrals_in_map thresh = ao_integrals_threshold + non_zero_int = 0 if (ao_overlap_abs(j,l) < thresh) then out_val = 0.d0 return endif - + non_zero_int = 0 do i=1,sze !DIR$ FORCEINLINE diff --git a/src/CISD_SC2_selected/H_apply.irp.f b/src/CISD_SC2_selected/H_apply.irp.f index 79668af7..c40d6d4a 100644 --- a/src/CISD_SC2_selected/H_apply.irp.f +++ b/src/CISD_SC2_selected/H_apply.irp.f @@ -6,5 +6,9 @@ from perturbation import perturbations s = H_apply("PT2",SingleRef=True) s.set_perturbation("epstein_nesbet_sc2_projected") print s + +s = H_apply("PT2_en_sc2",SingleRef=True) +s.set_perturbation("epstein_nesbet_sc2") +print s END_SHELL diff --git a/src/CISD_SC2_selected/cisd_sc2_selection.irp.f b/src/CISD_SC2_selected/cisd_sc2_selection.irp.f index 8c90c755..acce82f8 100644 --- a/src/CISD_SC2_selected/cisd_sc2_selection.irp.f +++ b/src/CISD_SC2_selected/cisd_sc2_selection.irp.f @@ -11,9 +11,9 @@ program cisd_sc2_selected allocate (pt2(N_st), norm_pert(N_st), H_pert_diag(N_st),E_old(N_st)) pt2 = 1.d0 - perturbation = "epstein_nesbet_sc2" + perturbation = "epstein_nesbet_sc2_projected" E_old(1) = HF_energy - davidson_threshold = 1.d-6 + davidson_threshold = 1.d-8 if (N_det > n_det_max_cisd_sc2) then call diagonalize_CI_SC2 call save_wavefunction @@ -80,7 +80,8 @@ program cisd_sc2_selected integer :: imax print *, 'PT2(SC2) = ', pt2(i) print *, 'E(SC2) = ', CI_SC2_energy(i) - print *, 'E_before(SC2)+PT2(SC2) = ', (CI_SC2_energy(i)+pt2(i)) + print *, 'E_before(SC2)+PT2(SC2) = ', CI_SC2_energy(i)+pt2(i) + print *, 'E_before(SC2)+PT2(SC2)_new = ', CI_SC2_energy(i)+pt2(i)*(1.d0+norm_pert) print*,'greater coeficient of the state : ',dabs(psi_coef(imax,i)) call get_excitation_degree(ref_bitmask,psi_det(1,1,imax),degree,N_int) diff --git a/src/Dets/diagonalize_CI_SC2.irp.f b/src/Dets/diagonalize_CI_SC2.irp.f index c1b67e54..987586b2 100644 --- a/src/Dets/diagonalize_CI_SC2.irp.f +++ b/src/Dets/diagonalize_CI_SC2.irp.f @@ -33,6 +33,7 @@ END_PROVIDER do j=1,N_states do i=1,N_det +! CI_SC2_eigenvectors(i,j) = psi_coef(i,j) CI_SC2_eigenvectors(i,j) = CI_eigenvectors(i,j) enddo CI_SC2_electronic_energy(j) = CI_electronic_energy(j) diff --git a/src/Dets/slater_rules.irp.f b/src/Dets/slater_rules.irp.f index 741a1e01..d14c30d9 100644 --- a/src/Dets/slater_rules.irp.f +++ b/src/Dets/slater_rules.irp.f @@ -571,6 +571,61 @@ subroutine i_H_psi_SC2(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx end +subroutine i_H_psi_SC2_verbose(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx_repeat) + use bitmasks + BEGIN_DOC + ! for the various Nstate + ! + ! returns in addition + ! + ! the array of the index of the non connected determinants to key1 + ! + ! in order to know what double excitation can be repeated on key1 + ! + ! idx_repeat(0) is the number of determinants that can be used + ! + ! to repeat the excitations + END_DOC + implicit none + integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate + integer(bit_kind), intent(in) :: keys(Nint,2,Ndet) + integer(bit_kind), intent(in) :: key(Nint,2) + double precision, intent(in) :: coef(Ndet_max,Nstate) + double precision, intent(out) :: i_H_psi_array(Nstate) + integer , intent(out) :: idx_repeat(0:Ndet) + + integer :: i, ii,j + double precision :: phase + integer :: exc(0:2,2,2) + double precision :: hij + integer :: idx(0:Ndet) + + ASSERT (Nint > 0) + ASSERT (N_int == Nint) + ASSERT (Nstate > 0) + ASSERT (Ndet > 0) + ASSERT (Ndet_max >= Ndet) + i_H_psi_array = 0.d0 + call filter_connected_i_H_psi0_SC2(keys,key,Nint,Ndet,idx,idx_repeat) + print*,'--------' + do ii=1,idx(0) + print*,'--' + i = idx(ii) + !DEC$ FORCEINLINE + call i_H_j(keys(1,1,i),key,Nint,hij) + if (i==1)then + print*,'i==1 !!' + endif + print*,coef(i,1) * hij,coef(i,1),hij + do j = 1, Nstate + i_H_psi_array(j) = i_H_psi_array(j) + coef(i,j)*hij + enddo + print*,i_H_psi_array(1) + enddo + print*,'------' +end + + subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx) use bitmasks diff --git a/src/Perturbation/pert_sc2.irp.f b/src/Perturbation/pert_sc2.irp.f index e4e4dbfc..e5094a2a 100644 --- a/src/Perturbation/pert_sc2.irp.f +++ b/src/Perturbation/pert_sc2.irp.f @@ -39,14 +39,14 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag ASSERT (Nint == N_int) ASSERT (Nint > 0) - double precision :: tmp 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) accu_e_corr = 0.d0 !$IVDEP do i = 1, idx_repeat(0) accu_e_corr = accu_e_corr + E_corr_per_selectors(idx_repeat(i)) enddo - h = diag_H_mat_elem(det_pert,Nint) + accu_e_corr + h = diag_H_mat_elem(det_pert,Nint) + accu_e_corr + delta_E = 1.d0/(CI_SC2_electronic_energy(1) - h) c_pert(1) = i_H_psi_array(1) /(CI_SC2_electronic_energy(1) - h) @@ -54,10 +54,6 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag do i =2,N_st H_pert_diag(i) = h -! if(CI_SC2_electronic_energy(i)>h.and.CI_SC2_electronic_energy(i).ne.0.d0)then -! c_pert(i) = -1.d0 -! e_2_pert(i) = -2.d0 -! else if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then c_pert(i) = i_H_psi_array(i) / (-dabs(CI_SC2_electronic_energy(i) - h)) e_2_pert(i) = (c_pert(i) * i_H_psi_array(i)) @@ -68,17 +64,16 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag enddo degree = popcnt(xor( ref_bitmask(1,1), det_pert(1,1))) + & - popcnt(xor( ref_bitmask(1,2), det_pert(1,2))) + popcnt(xor( ref_bitmask(1,2), det_pert(1,2))) !DEC$ NOUNROLL do l=2,Nint degree = degree+ popcnt(xor( ref_bitmask(l,1), det_pert(l,1))) + & - popcnt(xor( ref_bitmask(l,2), det_pert(l,2))) + popcnt(xor( ref_bitmask(l,2), det_pert(l,2))) enddo if(degree==4)then ! - call i_H_j(ref_bitmask,det_pert,Nint,h0j) H_pert_diag(1) = e_2_pert(1) - e_2_pert_fonda = H_pert_diag(1) + e_2_pert_fonda = H_pert_diag(1) do i = 1, N_st do j = 1, idx_repeat(0) e_2_pert(i) += e_2_pert_fonda * psi_selectors_coef(idx_repeat(j),i) * psi_selectors_coef(idx_repeat(j),i) diff --git a/src/Selectors_full/e_corr_selectors.irp.f b/src/Selectors_full/e_corr_selectors.irp.f index 3ea78540..e210c482 100644 --- a/src/Selectors_full/e_corr_selectors.irp.f +++ b/src/Selectors_full/e_corr_selectors.irp.f @@ -25,7 +25,13 @@ use bitmasks enddo END_PROVIDER BEGIN_PROVIDER[double precision, coef_hf_selector] + &BEGIN_PROVIDER[double precision, inv_selectors_coef_hf] + &BEGIN_PROVIDER[double precision, inv_selectors_coef_hf_squared] &BEGIN_PROVIDER[double precision, E_corr_per_selectors, (N_det_selectors)] + &BEGIN_PROVIDER[double precision, i_H_HF_per_selectors, (N_det_selectors)] + &BEGIN_PROVIDER[double precision, Delta_E_per_selector, (N_det_selectors)] + &BEGIN_PROVIDER[double precision, E_corr_double_only ] + &BEGIN_PROVIDER[double precision, E_corr_second_order ] implicit none BEGIN_DOC ! energy of correlation per determinant respect to the Hartree Fock determinant @@ -39,25 +45,33 @@ END_PROVIDER ! coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants END_DOC integer :: i,degree - double precision :: hij,inv_selectors_coef_hf + double precision :: hij,diag_H_mat_elem + E_corr_double_only = 0.d0 + E_corr_second_order = 0.d0 do i = 1, N_det_selectors if(exc_degree_per_selectors(i)==2)then call i_H_j(ref_bitmask,psi_selectors(1,1,i),N_int,hij) + i_H_HF_per_selectors(i) = hij E_corr_per_selectors(i) = psi_selectors_coef(i,1) * hij + E_corr_double_only += E_corr_per_selectors(i) + E_corr_second_order += hij * hij /(ref_bitmask_energy - diag_H_mat_elem(psi_selectors(1,1,i),N_int)) elseif(exc_degree_per_selectors(i) == 0)then coef_hf_selector = psi_selectors_coef(i,1) E_corr_per_selectors(i) = -1000.d0 + Delta_E_per_selector(i) = 0.d0 else E_corr_per_selectors(i) = -1000.d0 endif enddo if (dabs(coef_hf_selector) > 1.d-8) then inv_selectors_coef_hf = 1.d0/coef_hf_selector + inv_selectors_coef_hf_squared = inv_selectors_coef_hf * inv_selectors_coef_hf else inv_selectors_coef_hf = 0.d0 + inv_selectors_coef_hf_squared = 0.d0 endif do i = 1,n_double_selectors E_corr_per_selectors(double_index_selectors(i)) *=inv_selectors_coef_hf enddo - + E_corr_double_only = E_corr_double_only * inv_selectors_coef_hf END_PROVIDER