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Merge pull request #13 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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Submodule qp2-dependencies
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| + − | arm64Darwin/ninja.tar.gz | |
| + − | arm64Darwin/opampack.tar.gz | |
| + − | f77-zmq-4.3.2.tar.gz | |
| + − | f77-zmq-4.3.3.tar.gz | |
| + − | x86_64Darwin/ninja.tar.gz | |
| + − | x86_64Darwin/opampack.tar.gz |
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,31 @@ | ||
| program tc_pt2_prog | ||
| implicit none | ||
| my_grid_becke = .True. | ||
| my_n_pt_r_grid = 30 | ||
| my_n_pt_a_grid = 50 | ||
| touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid | ||
| pruning = -1.d0 | ||
| touch pruning | ||
| ! pt2_relative_error = 0.01d0 | ||
| ! touch pt2_relative_error | ||
| call run_pt2_tc | ||
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| end | ||
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| subroutine run_pt2_tc | ||
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| implicit none | ||
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| PROVIDE psi_det psi_coef mo_bi_ortho_tc_two_e mo_bi_ortho_tc_one_e | ||
| if(elec_alpha_num+elec_beta_num.ge.3)then | ||
| if(three_body_h_tc)then | ||
| call provide_all_three_ints_bi_ortho | ||
| endif | ||
| endif | ||
| ! --- | ||
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| call tc_pt2 | ||
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| end |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,125 @@ | ||
| program pt2_tc_cisd | ||
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| BEGIN_DOC | ||
| ! | ||
| ! TODO : Reads psi_det in the EZFIO folder and prints out the left- and right-eigenvectors together | ||
| ! with the energy. Saves the left-right wave functions at the end. | ||
| ! | ||
| END_DOC | ||
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| my_grid_becke = .True. | ||
| my_n_pt_r_grid = 30 | ||
| my_n_pt_a_grid = 50 | ||
| read_wf = .True. | ||
| touch read_wf | ||
| touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid | ||
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| print*, ' nb of states = ', N_states | ||
| print*, ' nb of det = ', N_det | ||
| call routine_diag() | ||
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| call routine | ||
| end | ||
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| subroutine routine | ||
| implicit none | ||
| integer :: i,h1,p1,h2,p2,s1,s2,degree | ||
| double precision :: h0i,hi0,e00,ei,delta_e | ||
| double precision :: norm,e_corr,coef,e_corr_pos,e_corr_neg,e_corr_abs | ||
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| integer :: exc(0:2,2,2) | ||
| double precision :: phase | ||
| double precision :: eh1,ep1,eh2,ep2 | ||
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| norm = 0.d0 | ||
| e_corr = 0.d0 | ||
| e_corr_abs = 0.d0 | ||
| e_corr_pos = 0.d0 | ||
| e_corr_neg = 0.d0 | ||
| call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,1), psi_det(1,1,1), N_int, e00) | ||
| do i = 2, N_det | ||
| call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,1), N_int, hi0) | ||
| call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,1), psi_det(1,1,i), N_int, h0i) | ||
| call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,i), N_int, ei) | ||
| call get_excitation_degree(psi_det(1,1,1), psi_det(1,1,i),degree,N_int) | ||
| call get_excitation(psi_det(1,1,1), psi_det(1,1,i),exc,degree,phase,N_int) | ||
| call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) | ||
| eh1 = Fock_matrix_tc_diag_mo_tot(h1) | ||
| ep1 = Fock_matrix_tc_diag_mo_tot(p1) | ||
| delta_e = eh1 - ep1 | ||
| if (degree==2)then | ||
| eh2 = Fock_matrix_tc_diag_mo_tot(h2) | ||
| ep2 = Fock_matrix_tc_diag_mo_tot(p2) | ||
| delta_e += eh2 - ep2 | ||
| endif | ||
| ! delta_e = e00 - ei | ||
| coef = hi0/delta_e | ||
| norm += coef*coef | ||
| e_corr = coef* h0i | ||
| if(e_corr.lt.0.d0)then | ||
| e_corr_neg += e_corr | ||
| elseif(e_corr.gt.0.d0)then | ||
| e_corr_pos += e_corr | ||
| endif | ||
| e_corr_abs += dabs(e_corr) | ||
| enddo | ||
| print*,'e_corr_abs = ',e_corr_abs | ||
| print*,'e_corr_pos = ',e_corr_pos | ||
| print*,'e_corr_neg = ',e_corr_neg | ||
| print*,'norm = ',dsqrt(norm) | ||
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| end | ||
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| subroutine routine_diag() | ||
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| implicit none | ||
| integer :: i, j, k | ||
| double precision :: dE | ||
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| ! provide eigval_right_tc_bi_orth | ||
| ! provide overlap_bi_ortho | ||
| ! provide htilde_matrix_elmt_bi_ortho | ||
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| if(N_states .eq. 1) then | ||
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| print*,'eigval_right_tc_bi_orth = ',eigval_right_tc_bi_orth(1) | ||
| print*,'e_tc_left_right = ',e_tc_left_right | ||
| print*,'e_tilde_bi_orth_00 = ',e_tilde_bi_orth_00 | ||
| print*,'e_pt2_tc_bi_orth = ',e_pt2_tc_bi_orth | ||
| print*,'e_pt2_tc_bi_orth_single = ',e_pt2_tc_bi_orth_single | ||
| print*,'e_pt2_tc_bi_orth_double = ',e_pt2_tc_bi_orth_double | ||
| print*,'***' | ||
| print*,'e_corr_bi_orth = ',e_corr_bi_orth | ||
| print*,'e_corr_bi_orth_proj = ',e_corr_bi_orth_proj | ||
| print*,'e_corr_bi_orth_proj_abs = ',e_corr_bi_orth_proj_abs | ||
| print*,'e_corr_single_bi_orth = ',e_corr_single_bi_orth | ||
| print*,'e_corr_double_bi_orth = ',e_corr_double_bi_orth | ||
| print*,'e_corr_single_bi_orth_abs = ',e_corr_single_bi_orth_abs | ||
| print*,'e_corr_double_bi_orth_abs = ',e_corr_double_bi_orth_abs | ||
| print*,'Left/right eigenvectors' | ||
| do i = 1,N_det | ||
| write(*,'(I5,X,(100(F12.7,X)))')i,leigvec_tc_bi_orth(i,1),reigvec_tc_bi_orth(i,1),leigvec_tc_bi_orth(i,1)*reigvec_tc_bi_orth(i,1) | ||
| enddo | ||
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| else | ||
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| print*,'eigval_right_tc_bi_orth : ' | ||
| do i = 1, N_states | ||
| print*, i, eigval_right_tc_bi_orth(i) | ||
| enddo | ||
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| print*,'' | ||
| print*,'******************************************************' | ||
| print*,'TC Excitation energies (au) (eV)' | ||
| do i = 2, N_states | ||
| dE = eigval_right_tc_bi_orth(i) - eigval_right_tc_bi_orth(1) | ||
| print*, i, dE, dE/0.0367502d0 | ||
| enddo | ||
| print*,'' | ||
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| endif | ||
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| end | ||
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