diff --git a/plugins/Full_CI/H_apply.irp.f b/plugins/Full_CI/H_apply.irp.f index 1d750738..596c947a 100644 --- a/plugins/Full_CI/H_apply.irp.f +++ b/plugins/Full_CI/H_apply.irp.f @@ -30,8 +30,25 @@ s.unset_openmp() print s -s = H_apply_zmq("FCI_PT2_dressed") -s.set_perturbation_dressed("epstein_nesbet_2x2") +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.unset_openmp() print s diff --git a/plugins/Full_CI/full_ci_dressed.irp.f b/plugins/Full_CI/full_ci_dressed.irp.f deleted file mode 100644 index 6af3077f..00000000 --- a/plugins/Full_CI/full_ci_dressed.irp.f +++ /dev/null @@ -1,127 +0,0 @@ -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 diff --git a/plugins/Generators_full/generators.irp.f b/plugins/Generators_full/generators.irp.f index 14bc18d4..a61fc5c5 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_generators + do i=1,N_det 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 244b090b..5a4d41de 100755 --- a/scripts/generate_h_apply.py +++ b/scripts/generate_h_apply.py @@ -393,10 +393,13 @@ 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"] = """ @@ -409,21 +412,6 @@ 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 8c72a724..7c1f43c2 100644 --- a/src/Determinants/davidson.irp.f +++ b/src/Determinants/davidson.irp.f @@ -65,57 +65,6 @@ 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 ada29e16..9bcc95f9 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)& - !$OMP SHARED(n,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version) + !$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version) allocate(vt(n)) Vt = 0.d0