From 3781ca757e9bdf0cff6d5e8c1f22d2d4af5fa676 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 30 May 2016 00:29:37 +0200 Subject: [PATCH 1/3] Introduces full_ci_dressed --- plugins/Full_CI/H_apply.irp.f | 21 +--------- plugins/Generators_full/generators.irp.f | 2 +- scripts/generate_h_apply.py | 18 +++++++-- src/Determinants/davidson.irp.f | 51 ++++++++++++++++++++++++ src/Determinants/slater_rules.irp.f | 2 +- 5 files changed, 70 insertions(+), 24 deletions(-) diff --git a/plugins/Full_CI/H_apply.irp.f b/plugins/Full_CI/H_apply.irp.f index 596c947a..1d750738 100644 --- a/plugins/Full_CI/H_apply.irp.f +++ b/plugins/Full_CI/H_apply.irp.f @@ -30,25 +30,8 @@ s.unset_openmp() print s -s = H_apply("select_mono_delta_rho") -s.unset_double_excitations() -s.set_selection_pt2("delta_rho_one_point") -s.unset_openmp() -print s - -s = H_apply("pt2_mono_delta_rho") -s.unset_double_excitations() -s.set_perturbation("delta_rho_one_point") -s.unset_openmp() -print s - -s = H_apply("select_mono_di_delta_rho") -s.set_selection_pt2("delta_rho_one_point") -s.unset_openmp() -print s - -s = H_apply("pt2_mono_di_delta_rho") -s.set_perturbation("delta_rho_one_point") +s = H_apply_zmq("FCI_PT2_dressed") +s.set_perturbation_dressed("epstein_nesbet_2x2") s.unset_openmp() print s diff --git a/plugins/Generators_full/generators.irp.f b/plugins/Generators_full/generators.irp.f index a61fc5c5..14bc18d4 100644 --- a/plugins/Generators_full/generators.irp.f +++ b/plugins/Generators_full/generators.irp.f @@ -30,7 +30,7 @@ END_PROVIDER ! Hartree-Fock determinant END_DOC integer :: i, k - do i=1,N_det + do i=1,N_det_generators do k=1,N_int psi_det_generators(k,1,i) = psi_det_sorted(k,1,i) psi_det_generators(k,2,i) = psi_det_sorted(k,2,i) diff --git a/scripts/generate_h_apply.py b/scripts/generate_h_apply.py index 90f997ed..0a024cab 100755 --- a/scripts/generate_h_apply.py +++ b/scripts/generate_h_apply.py @@ -393,13 +393,10 @@ class H_apply_zmq(H_apply): double precision, intent(inout):: pt2(N_st) double precision, intent(inout):: norm_pert(N_st) double precision, intent(inout):: H_pert_diag(N_st) - double precision :: delta_pt2(N_st), norm_psi(N_st), pt2_old(N_st) - PROVIDE N_det_generators do k=1,N_st pt2(k) = 0.d0 norm_pert(k) = 0.d0 H_pert_diag(k) = 0.d0 - norm_psi(k) = 0.d0 enddo """ self.data["copy_buffer"] = """ @@ -412,6 +409,21 @@ class H_apply_zmq(H_apply): enddo """ + def set_perturbation_dressed(self,pert): + H_apply.set_perturbation(self,pert) + self.data["printout_now"] = "" + self.data["printout_always"] = "" + self.data["decls_main"] = """ integer, intent(in) :: N_st + double precision, intent(inout):: pt2(N_st*N_det_generators) + double precision, intent(inout):: norm_pert(N_st*N_det_generators) + double precision, intent(inout):: H_pert_diag(N_st*N_det_generators) + """ + self.data["copy_buffer"] = """ + pt2 = reshape(pt2_generators, (/ N_states * N_det_generators /)) + norm_pert = reshape(norm_pert_generators, (/ N_states * N_det_generators /)) + H_pert_diag = reshape(H_pert_diag_generators, (/ N_states * N_det_generators /)) + """ + def set_selection_pt2(self,pert): H_apply.set_selection_pt2(self,pert) self.data["skip"] = """ diff --git a/src/Determinants/davidson.irp.f b/src/Determinants/davidson.irp.f index 7c1f43c2..8c72a724 100644 --- a/src/Determinants/davidson.irp.f +++ b/src/Determinants/davidson.irp.f @@ -65,6 +65,57 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit) deallocate (H_jj) end +subroutine davidson_diag_dressed(dressing,dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit) + use bitmasks + implicit none + BEGIN_DOC + ! Davidson diagonalization with diagonal dressing. + ! + ! dets_in : bitmasks corresponding to determinants + ! + ! u_in : guess coefficients on the various states. Overwritten + ! on exit + ! + ! dim_in : leftmost dimension of u_in + ! + ! sze : Number of determinants + ! + ! N_st : Number of eigenstates + ! + ! iunit : Unit number for the I/O + ! + ! Initial guess vectors are not necessarily orthonormal + END_DOC + integer, intent(in) :: dim_in, sze, N_st, Nint, iunit + double precision, intent(in) :: dressing(dim_in) + integer(bit_kind), intent(in) :: dets_in(Nint,2,sze) + double precision, intent(inout) :: u_in(dim_in,N_st) + double precision, intent(out) :: energies(N_st) + double precision, allocatable :: H_jj(:) + + double precision :: diag_h_mat_elem + integer :: i + ASSERT (N_st > 0) + ASSERT (sze > 0) + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + PROVIDE mo_bielec_integrals_in_map + allocate(H_jj(sze)) + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP SHARED(sze,H_jj,dets_in,dressing,Nint) & + !$OMP PRIVATE(i) + !$OMP DO SCHEDULE(guided) + do i=1,sze + H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint) + dressing(i) + enddo + !$OMP END DO + !$OMP END PARALLEL + + call davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit) + deallocate (H_jj) +end + logical function det_inf(key1, key2, Nint) use bitmasks diff --git a/src/Determinants/slater_rules.irp.f b/src/Determinants/slater_rules.irp.f index 9bcc95f9..ada29e16 100644 --- a/src/Determinants/slater_rules.irp.f +++ b/src/Determinants/slater_rules.irp.f @@ -1628,7 +1628,7 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint) !$OMP PARALLEL DEFAULT(NONE) & !$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i)& - !$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version) + !$OMP SHARED(n,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version) allocate(vt(n)) Vt = 0.d0 From 3eaec5521569085a3c6c77308d965edef10fa5bd Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 30 May 2016 00:42:39 +0200 Subject: [PATCH 2/3] Forgot file --- plugins/Full_CI/full_ci_dressed.irp.f | 127 ++++++++++++++++++++++++++ 1 file changed, 127 insertions(+) create mode 100644 plugins/Full_CI/full_ci_dressed.irp.f diff --git a/plugins/Full_CI/full_ci_dressed.irp.f b/plugins/Full_CI/full_ci_dressed.irp.f new file mode 100644 index 00000000..6af3077f --- /dev/null +++ b/plugins/Full_CI/full_ci_dressed.irp.f @@ -0,0 +1,127 @@ +program full_ci + implicit none + integer :: i,k + + + double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:) + double precision, allocatable :: pt2_generators(:,:), norm_pert_generators(:,:), H_pert_diag_generators(:,:) + integer :: N_st, degree + N_st = N_states + allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st)) + character*(64) :: perturbation + + pt2 = 1.d0 + diag_algorithm = "Lapack" + + if (N_det > N_det_max) then + call diagonalize_CI + call save_wavefunction + psi_det = psi_det_sorted + psi_coef = psi_coef_sorted + N_det = N_det_max + soft_touch N_det psi_det psi_coef + call diagonalize_CI + call save_wavefunction + print *, 'N_det = ', N_det + print *, 'N_states = ', N_states + print *, 'PT2 = ', pt2 + print *, 'E = ', CI_energy + print *, 'E+PT2 = ', CI_energy+pt2 + print *, '-----' + endif + double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states) + double precision :: E_CI_before(N_states) + if(read_wf)then + call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array) + h = diag_H_mat_elem(psi_det(1,1,N_det),N_int) + selection_criterion = dabs(psi_coef(N_det,1) * (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0 + soft_touch selection_criterion + endif + + + integer :: n_det_before + print*,'Beginning the selection ...' + E_CI_before = CI_energy + do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max) + n_det_before = N_det + call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st) + + PROVIDE psi_coef + PROVIDE psi_det + PROVIDE psi_det_sorted + + if (N_det > N_det_max) then + psi_det = psi_det_sorted + psi_coef = psi_coef_sorted + N_det = N_det_max + soft_touch N_det psi_det psi_coef + endif + call diagonalize_CI + call save_wavefunction + if(n_det_before == N_det)then + selection_criterion = selection_criterion * 0.5d0 + endif + print *, 'N_det = ', N_det + print *, 'N_states = ', N_states + do k = 1, N_states + print*,'State ',k + print *, 'PT2 = ', pt2(k) + print *, 'E = ', CI_energy(k) + print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k) + enddo + print *, '-----' + E_CI_before = CI_energy + if(N_states.gt.1)then + print*,'Variational Energy difference' + do i = 2, N_states + print*,'Delta E = ',CI_energy(i) - CI_energy(1) + enddo + endif + if(N_states.gt.1)then + print*,'Variational + perturbative Energy difference' + do i = 2, N_states + print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1)) + enddo + endif + E_CI_before = CI_energy + call ezfio_set_full_ci_energy(CI_energy) + enddo + N_det = min(N_det_max,N_det) + touch N_det psi_det psi_coef + call diagonalize_CI + if(do_pt2_end)then + threshold_selectors = 1.d0 + threshold_generators = 0.999d0 + TOUCH threshold_selectors threshold_generators + allocate (pt2_generators(N_st,N_det_generators), norm_pert_generators(N_st,N_det_generators),H_pert_diag_generators(N_st,N_det_generators)) + call H_apply_FCI_PT2_dressed(pt2_generators, norm_pert_generators, H_pert_diag_generators, N_st) + psi_det = psi_det_sorted + psi_coef = psi_coef_sorted + SOFT_TOUCH psi_det psi_coef + double precision, allocatable :: energy(:), dressing(:) + allocate(energy(N_states), dressing(N_det)) + do k=1,N_det_generators + dressing(k) = pt2_generators(1,k) + enddo + do k=N_det_generators+1,N_det + dressing(k) = 0.d0 + enddo + + print *, 'Final step' + print *, 'N_det = ', N_det + print *, 'N_states = ', N_states + print *, 'PT2 = ', sum(dressing) + print *, 'E = ', CI_energy + print *, 'E+PT2= ', CI_energy + sum(dressing) + + call davidson_diag_dressed(dressing,psi_det,psi_coef,energy, & + size(psi_det,1),N_det,N_states_diag,N_int,output_determinants) + + print *, 'E dressed = ', energy + print *, '----------- ' + call ezfio_set_full_ci_energy_pt2(energy) + deallocate(pt2_generators,norm_pert_generators) + endif + call save_wavefunction + deallocate(pt2,norm_pert) +end From caa3e3f6a66a78b1c145fff98b0b42620d5df0af Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 30 May 2016 01:37:08 +0200 Subject: [PATCH 3/3] Added nuclear repulsion --- plugins/Full_CI/full_ci_dressed.irp.f | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/plugins/Full_CI/full_ci_dressed.irp.f b/plugins/Full_CI/full_ci_dressed.irp.f index 6af3077f..086656aa 100644 --- a/plugins/Full_CI/full_ci_dressed.irp.f +++ b/plugins/Full_CI/full_ci_dressed.irp.f @@ -89,6 +89,7 @@ program full_ci N_det = min(N_det_max,N_det) touch N_det psi_det psi_coef call diagonalize_CI + call ezfio_set_full_ci_energy(CI_energy) if(do_pt2_end)then threshold_selectors = 1.d0 threshold_generators = 0.999d0 @@ -117,9 +118,10 @@ program full_ci call davidson_diag_dressed(dressing,psi_det,psi_coef,energy, & size(psi_det,1),N_det,N_states_diag,N_int,output_determinants) + energy = energy + nuclear_repulsion print *, 'E dressed = ', energy print *, '----------- ' - call ezfio_set_full_ci_energy_pt2(energy) + call ezfio_set_full_ci_energy_pt2(energy(1)) deallocate(pt2_generators,norm_pert_generators) endif call save_wavefunction