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https://github.com/QuantumPackage/qp2.git
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@ -1,7 +1,7 @@
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! ---
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subroutine davidson_hs2_nonsym_b1space(u_in, H_jj, energies, sze, N_st, N_st_diag_in, converged, hcalc)
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subroutine davidson_hs2_nonsym_b1space(u_in, H_jj, s2_out,energies, sze, N_st, N_st_diag_in, converged, hcalc)
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use mmap_module
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@ -30,6 +30,7 @@ subroutine davidson_hs2_nonsym_b1space(u_in, H_jj, energies, sze, N_st, N_st_dia
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logical, intent(inout) :: converged
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double precision, intent(inout) :: u_in(sze,N_st_diag_in)
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double precision, intent(out) :: energies(N_st)
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double precision, intent(inout) :: s2_out(N_st)
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external hcalc
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character*(16384) :: write_buffer
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@ -528,6 +529,7 @@ subroutine davidson_hs2_nonsym_b1space(u_in, H_jj, energies, sze, N_st, N_st_dia
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do k = 1, N_st
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energies(k) = lambda(k)
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s2_out(k) = s2(k)
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enddo
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write_buffer = '====='
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do i = 1, N_st
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@ -1,3 +1,33 @@
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subroutine get_H_tc_s2_l0_r0(l_0,r_0,N_st,sze,energies, s2)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Computes $e_0 = \langle l_0 | H | r_0\rangle$.
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!
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! Computes $s_0 = \langle l_0 | S^2 | r_0\rangle$.
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!
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! Assumes that the determinants are in psi_det
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!
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! istart, iend, ishift, istep are used in ZMQ parallelization.
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END_DOC
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integer, intent(in) :: N_st,sze
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double precision, intent(in) :: l_0(sze,N_st), r_0(sze,N_st)
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double precision, intent(out) :: energies(N_st), s2(N_st)
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logical :: do_right
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integer :: istate
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double precision, allocatable :: s_0(:,:), v_0(:,:)
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double precision :: u_dot_v, norm
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allocate(s_0(sze,N_st), v_0(sze,N_st))
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do_right = .True.
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call H_tc_s2_u_0_opt(v_0,s_0,r_0,N_st,sze)
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do istate = 1, N_st
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norm = u_dot_v(l_0(1,istate),r_0(1,istate),sze)
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energies(istate) = u_dot_v(l_0(1,istate),v_0(1,istate),sze)/norm
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s2(istate) = u_dot_v(l_0(1,istate),s_0(1,istate),sze)/norm
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enddo
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end
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subroutine H_tc_s2_u_0_opt(v_0,s_0,u_0,N_st,sze)
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use bitmasks
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implicit none
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@ -35,6 +35,7 @@ end
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&BEGIN_PROVIDER [double precision, eigval_left_tc_bi_orth, (N_states)]
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&BEGIN_PROVIDER [double precision, reigvec_tc_bi_orth, (N_det,N_states)]
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&BEGIN_PROVIDER [double precision, leigvec_tc_bi_orth, (N_det,N_states)]
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&BEGIN_PROVIDER [double precision, s2_eigvec_tc_bi_orth, (N_states)]
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&BEGIN_PROVIDER [double precision, norm_ground_left_right_bi_orth ]
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BEGIN_DOC
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@ -46,16 +47,104 @@ end
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logical :: converged, dagger
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integer :: n_real_tc_bi_orth_eigval_right,igood_r,igood_l
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double precision, allocatable :: reigvec_tc_bi_orth_tmp(:,:),leigvec_tc_bi_orth_tmp(:,:),eigval_right_tmp(:)
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double precision, allocatable :: s2_values_tmp(:), H_prime(:,:), expect_e(:)
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double precision, parameter :: alpha = 0.1d0
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integer :: i_good_state,i_other_state, i_state
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integer, allocatable :: index_good_state_array(:)
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logical, allocatable :: good_state_array(:)
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double precision, allocatable :: coef_hf_r(:),coef_hf_l(:)
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integer, allocatable :: iorder(:)
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PROVIDE N_det N_int
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if(n_det.le.N_det_max_full)then
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allocate(reigvec_tc_bi_orth_tmp(N_det,N_det),leigvec_tc_bi_orth_tmp(N_det,N_det),eigval_right_tmp(N_det))
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call non_hrmt_real_diag(N_det,htilde_matrix_elmt_bi_ortho,&
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allocate(reigvec_tc_bi_orth_tmp(N_det,N_det),leigvec_tc_bi_orth_tmp(N_det,N_det),eigval_right_tmp(N_det),expect_e(N_det))
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allocate (H_prime(N_det,N_det),s2_values_tmp(N_det))
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H_prime(1:N_det,1:N_det) = htilde_matrix_elmt_bi_ortho(1:N_det,1:N_det)
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if(s2_eig)then
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H_prime(1:N_det,1:N_det) += alpha * S2_matrix_all_dets(1:N_det,1:N_det)
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do j=1,N_det
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H_prime(j,j) = H_prime(j,j) - alpha*expected_s2
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enddo
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endif
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call non_hrmt_real_diag(N_det,H_prime,&
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leigvec_tc_bi_orth_tmp,reigvec_tc_bi_orth_tmp,&
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n_real_tc_bi_orth_eigval_right,eigval_right_tmp)
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double precision, allocatable :: coef_hf_r(:),coef_hf_l(:)
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integer, allocatable :: iorder(:)
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! do i = 1, N_det
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! call get_H_tc_s2_l0_r0(leigvec_tc_bi_orth_tmp(1,i),reigvec_tc_bi_orth_tmp(1,i),1,N_det,expect_e(i), s2_values_tmp(i))
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! enddo
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call get_H_tc_s2_l0_r0(leigvec_tc_bi_orth_tmp,reigvec_tc_bi_orth_tmp,N_det,N_det,expect_e, s2_values_tmp)
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allocate(index_good_state_array(N_det),good_state_array(N_det))
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i_state = 0
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good_state_array = .False.
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if(s2_eig)then
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if (only_expected_s2) then
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do j=1,N_det
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! Select at least n_states states with S^2 values closed to "expected_s2"
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! print*,'s2_values_tmp(j) = ',s2_values_tmp(j),eigval_right_tmp(j),expect_e(j)
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if(dabs(s2_values_tmp(j)-expected_s2).le.0.5d0)then
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i_state +=1
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index_good_state_array(i_state) = j
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good_state_array(j) = .True.
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endif
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if(i_state.eq.N_states) then
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exit
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endif
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enddo
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else
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do j=1,N_det
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index_good_state_array(j) = j
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good_state_array(j) = .True.
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enddo
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endif
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if(i_state .ne.0)then
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! Fill the first "i_state" states that have a correct S^2 value
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do j = 1, i_state
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do i=1,N_det
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reigvec_tc_bi_orth(i,j) = reigvec_tc_bi_orth_tmp(i,index_good_state_array(j))
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leigvec_tc_bi_orth(i,j) = leigvec_tc_bi_orth_tmp(i,index_good_state_array(j))
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enddo
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eigval_right_tc_bi_orth(j) = expect_e(index_good_state_array(j))
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eigval_left_tc_bi_orth(j) = expect_e(index_good_state_array(j))
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s2_eigvec_tc_bi_orth(j) = s2_values_tmp(index_good_state_array(j))
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enddo
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i_other_state = 0
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do j = 1, N_det
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if(good_state_array(j))cycle
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i_other_state +=1
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if(i_state+i_other_state.gt.n_states)then
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exit
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endif
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do i=1,N_det
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reigvec_tc_bi_orth(i,i_state+i_other_state) = reigvec_tc_bi_orth_tmp(i,j)
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leigvec_tc_bi_orth(i,i_state+i_other_state) = leigvec_tc_bi_orth_tmp(i,j)
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enddo
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eigval_right_tc_bi_orth(i_state+i_other_state) = eigval_right_tmp(j)
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eigval_left_tc_bi_orth (i_state+i_other_state) = eigval_right_tmp(j)
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s2_eigvec_tc_bi_orth(i_state+i_other_state) = s2_values_tmp(i_state+i_other_state)
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enddo
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else ! istate == 0
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print*,''
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print*,'!!!!!!!! WARNING !!!!!!!!!'
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print*,' Within the ',N_det,'determinants selected'
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print*,' and the ',N_states_diag,'states requested'
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print*,' We did not find only states with S^2 values close to ',expected_s2
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print*,' We will then set the first N_states eigenvectors of the H matrix'
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print*,' as the CI_eigenvectors'
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print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
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print*,''
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do j=1,min(N_states_diag,N_det)
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do i=1,N_det
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leigvec_tc_bi_orth(i,j) = leigvec_tc_bi_orth_tmp(i,j)
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reigvec_tc_bi_orth(i,j) = reigvec_tc_bi_orth_tmp(i,j)
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enddo
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eigval_right_tc_bi_orth(j) = eigval_right_tmp(j)
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eigval_left_tc_bi_orth (j) = eigval_right_tmp(j)
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s2_eigvec_tc_bi_orth(j) = s2_values_tmp(j)
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enddo
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endif ! istate .ne. 0
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else ! s2_eig
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allocate(coef_hf_r(N_det),coef_hf_l(N_det),iorder(N_det))
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do i = 1,N_det
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iorder(i) = i
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@ -105,12 +194,15 @@ end
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enddo
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enddo
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endif
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endif
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else
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double precision, allocatable :: H_jj(:),vec_tmp(:,:)
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external htc_bi_ortho_calc_tdav
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external htcdag_bi_ortho_calc_tdav
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external H_tc_u_0_opt
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external H_tc_dagger_u_0_opt
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external H_tc_s2_dagger_u_0_opt
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external H_tc_s2_u_0_opt
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allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag))
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do i = 1, N_det
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call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i))
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@ -125,7 +217,8 @@ end
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vec_tmp(istate,istate) = 1.d0
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enddo
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! call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, converged, htcdag_bi_ortho_calc_tdav)
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call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, converged, H_tc_dagger_u_0_opt)
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! call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, converged, H_tc_dagger_u_0_opt)
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call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, converged, H_tc_s2_dagger_u_0_opt)
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do istate = 1, N_states
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leigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
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enddo
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@ -140,7 +233,8 @@ end
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vec_tmp(istate,istate) = 1.d0
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enddo
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! call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, converged, htc_bi_ortho_calc_tdav)
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call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, converged, H_tc_u_0_opt)
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! call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, converged, H_tc_u_0_opt)
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call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, converged, H_tc_s2_dagger_u_0_opt)
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do istate = 1, N_states
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reigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
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enddo
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@ -154,6 +248,7 @@ end
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norm_ground_left_right_bi_orth += leigvec_tc_bi_orth(j,1) * reigvec_tc_bi_orth(j,1)
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enddo
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print*,'norm l/r = ',norm_ground_left_right_bi_orth
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print*,'<S2> = ',s2_eigvec_tc_bi_orth(1)
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END_PROVIDER
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@ -84,12 +84,12 @@ end
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subroutine routine_test_s2_davidson
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implicit none
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double precision, allocatable :: H_jj(:),vec_tmp(:,:), energies(:)
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double precision, allocatable :: H_jj(:),vec_tmp(:,:), energies(:) , s2(:)
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integer :: i,istate
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logical :: converged
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external H_tc_s2_dagger_u_0_opt
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external H_tc_s2_u_0_opt
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allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag),energies(n_states_diag))
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allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag),energies(n_states_diag), s2(n_states_diag))
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do i = 1, N_det
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call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i))
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enddo
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@ -105,8 +105,7 @@ subroutine routine_test_s2_davidson
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do istate = 1, N_states
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leigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
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enddo
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call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, energies, N_det, n_states, n_states_diag, converged, H_tc_s2_dagger_u_0_opt)
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print*,'energies = ',energies
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call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2, energies, N_det, n_states, n_states_diag, converged, H_tc_s2_dagger_u_0_opt)
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double precision, allocatable :: v_0_new(:,:),s_0_new(:,:)
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integer :: sze,N_st
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logical :: do_right
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@ -122,6 +121,8 @@ subroutine routine_test_s2_davidson
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accu_e_0 += v_0_new(i,1) * vec_tmp(i,1)
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accu_s_0 += s_0_new(i,1) * vec_tmp(i,1)
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enddo
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print*,'energies = ',energies
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print*,'s2 = ',s2
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print*,'accu_e_0',accu_e_0
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print*,'accu_s_0',accu_s_0
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@ -137,8 +138,7 @@ subroutine routine_test_s2_davidson
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do istate = 1, N_states
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leigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
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enddo
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call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, energies, N_det, n_states, n_states_diag, converged, H_tc_s2_u_0_opt)
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print*,'energies = ',energies
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call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2, energies, N_det, n_states, n_states_diag, converged, H_tc_s2_u_0_opt)
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sze = N_det
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N_st = 1
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do_right = .True.
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@ -151,6 +151,8 @@ subroutine routine_test_s2_davidson
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accu_e_0 += v_0_new(i,1) * vec_tmp(i,1)
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accu_s_0 += s_0_new(i,1) * vec_tmp(i,1)
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enddo
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print*,'energies = ',energies
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print*,'s2 = ',s2
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print*,'accu_e_0',accu_e_0
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print*,'accu_s_0',accu_s_0
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