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updated default keywords in tc_keywords and ao_twoe_e_ints
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@ -16,7 +16,7 @@ subroutine get_d1_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask,
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logical :: ok
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logical, allocatable :: lbanned(:,:)
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integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j
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integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j, istate
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integer :: hfix, pfix, h1, h2, p1, p2, ib, k, l, mm
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integer, parameter :: turn2(2) = (/2,1/)
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@ -65,10 +65,12 @@ subroutine get_d1_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask,
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hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,p1)
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hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,p2)
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hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,p1)
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do istate = 1,N_states
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tmp_rowij(istate,mm) = 0.d0
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tmp_rowji(istate,mm) = 0.d0
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enddo
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enddo
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!! <alpha|H|psi>
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tmp_rowij = 0.d0
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tmp_rowji = 0.d0
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do putj=1, hfix-1
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if(lbanned(putj, ma)) cycle
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if(banned(putj, puti,bant)) cycle
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@ -119,13 +121,15 @@ subroutine get_d1_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask,
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!MOVE MI
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pfix = p(1,mi)
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tmp_rowij = 0.d0
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tmp_rowij2 = 0.d0
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tmp_rowji = 0.d0
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tmp_rowji2 = 0.d0
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! call get_mo_two_e_integrals_complex(hfix,pfix,p1,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
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! call get_mo_two_e_integrals_complex(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
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do mm = 1, mo_num
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do istate = 1,N_states
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tmp_rowij(istate,mm) = 0.d0
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tmp_rowij2(istate,mm) = 0.d0
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tmp_rowji(istate,mm) = 0.d0
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tmp_rowji2(istate,mm) = 0.d0
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enddo
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hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,pfix,p1)
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hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,pfix,p2)
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hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,pfix,p1)
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@ -200,10 +204,12 @@ subroutine get_d1_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask,
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hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,p1)
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hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,p2)
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hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,p1)
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do istate = 1, N_states
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tmp_rowij(istate,mm) = 0.d0
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tmp_rowji(istate,mm) = 0.d0
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enddo
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enddo
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!! <alpha|H|psi>
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tmp_rowij = 0.d0
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tmp_rowji = 0.d0
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do putj=1,hfix-1
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if(banned(putj,puti,1)) cycle
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if(lbanned(putj,ma)) cycle
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@ -246,10 +252,6 @@ subroutine get_d1_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask,
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pfix = p(1,mi)
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p1 = p(1,ma)
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p2 = p(2,ma)
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tmp_rowij = 0.d0
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tmp_rowij2 = 0.d0
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tmp_rowji = 0.d0
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tmp_rowji2 = 0.d0
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! call get_mo_two_e_integrals_complex(hfix,p1,pfix,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
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! call get_mo_two_e_integrals_complex(hfix,p2,pfix,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
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do mm = 1, mo_num
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@ -257,6 +259,12 @@ subroutine get_d1_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask,
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hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,pfix)
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hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,pfix)
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hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,pfix)
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do istate = 1,N_states
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tmp_rowij (istate,mm) = 0.d0
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tmp_rowij2(istate,mm) = 0.d0
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tmp_rowji (istate,mm) = 0.d0
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tmp_rowji2(istate,mm) = 0.d0
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enddo
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enddo
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putj = p2
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!! <alpha|H|psi>
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@ -65,6 +65,9 @@ subroutine tc_pt2
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call pt2_dealloc(pt2_data_err)
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call pt2_alloc(pt2_data, N_states)
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call pt2_alloc(pt2_data_err, N_states)
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if(transpose_two_e_int)then
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provide mo_bi_ortho_tc_two_e_transp tc_2e_3idx_coulomb_integrals_transp
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endif
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call ZMQ_pt2(E_tc, pt2_data, pt2_data_err, relative_error,0) ! Stochastic PT2 and selection
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call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
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call print_summary_tc(psi_energy_with_nucl_rep, pt2_data, pt2_data_err, N_det, N_configuration, N_states, psi_s2)
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@ -691,19 +691,19 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
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if(transpose_two_e_int)then
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call get_d2_new_transp(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
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else
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call get_d2_new(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
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call get_d2_new (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
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endif
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elseif(nt == 3) then
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if(transpose_two_e_int)then
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call get_d1_transp(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
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else
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call get_d1_new(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
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call get_d1_new (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
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endif
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else
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if(transpose_two_e_int)then
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call get_d0_transp (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
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else
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call get_d0_new (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
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call get_d0_new (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
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endif
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endif
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elseif(nt == 4) then
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@ -89,7 +89,7 @@ subroutine run_stochastic_cipsi
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call pt2_alloc(pt2_data, N_states)
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call pt2_alloc(pt2_data_err, N_states)
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if(transpose_two_e_int)then
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provide mo_bi_ortho_tc_two_e_transp
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provide mo_bi_ortho_tc_two_e_transp tc_2e_3idx_coulomb_integrals_transp
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endif
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call ZMQ_pt2(E_tc, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection
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! stop
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@ -35,8 +35,8 @@ program tc_bi_ortho
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print*, ' nb of det = ', N_det
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call routine_diag()
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call write_tc_energy()
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call save_tc_bi_ortho_wavefunction()
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! call write_tc_energy()
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! call save_tc_bi_ortho_wavefunction()
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end
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@ -76,28 +76,26 @@ subroutine routine_diag()
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PROVIDE noL_2e
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endif
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PROVIDE htilde_matrix_elmt_bi_ortho
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return
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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)
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print*,'e_tc_left_right = ',e_tc_left_right
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print*,'e_tilde_bi_orth_00 = ',e_tilde_bi_orth_00
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print*,'e_pt2_tc_bi_orth = ',e_pt2_tc_bi_orth
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print*,'e_pt2_tc_bi_orth_single = ',e_pt2_tc_bi_orth_single
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print*,'e_pt2_tc_bi_orth_double = ',e_pt2_tc_bi_orth_double
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print*,'***'
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print*,'e_corr_bi_orth = ',e_corr_bi_orth
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print*,'e_corr_bi_orth_proj = ',e_corr_bi_orth_proj
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print*,'e_corr_bi_orth_proj_abs = ',e_corr_bi_orth_proj_abs
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print*,'e_corr_single_bi_orth = ',e_corr_single_bi_orth
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print*,'e_corr_double_bi_orth = ',e_corr_double_bi_orth
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print*,'e_corr_single_bi_orth_abs = ',e_corr_single_bi_orth_abs
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print*,'e_corr_double_bi_orth_abs = ',e_corr_double_bi_orth_abs
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! print*,'e_tc_left_right = ',e_tc_left_right
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! print*,'e_tilde_bi_orth_00 = ',e_tilde_bi_orth_00
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! print*,'e_pt2_tc_bi_orth = ',e_pt2_tc_bi_orth
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! print*,'e_pt2_tc_bi_orth_single = ',e_pt2_tc_bi_orth_single
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! print*,'e_pt2_tc_bi_orth_double = ',e_pt2_tc_bi_orth_double
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! print*,'***'
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! print*,'e_corr_bi_orth = ',e_corr_bi_orth
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! print*,'e_corr_bi_orth_proj = ',e_corr_bi_orth_proj
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! print*,'e_corr_bi_orth_proj_abs = ',e_corr_bi_orth_proj_abs
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! print*,'e_corr_single_bi_orth = ',e_corr_single_bi_orth
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! print*,'e_corr_double_bi_orth = ',e_corr_double_bi_orth
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! print*,'e_corr_single_bi_orth_abs = ',e_corr_single_bi_orth_abs
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! print*,'e_corr_double_bi_orth_abs = ',e_corr_double_bi_orth_abs
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print*,'Left/right eigenvectors'
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do i = 1,N_det
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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)
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write(*,'(I6,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)
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enddo
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else
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@ -14,7 +14,7 @@ default: False
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type: logical
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doc: If |true|, three-body terms are included
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interface: ezfio,provider,ocaml
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default: True
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default: False
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[three_e_3_idx_term]
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type: logical
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@ -50,7 +50,7 @@ default: False
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type: logical
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doc: If |true|, standard normal-ordering for L (to be used with three_body_h_tc |false|)
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interface: ezfio,provider,ocaml
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default: False
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default: True
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[core_tc_op]
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type: logical
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@ -25,16 +25,16 @@ default: 1.e-12
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[do_direct_integrals]
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type: logical
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doc: Compute integrals on the fly (very slow, only for debugging)
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doc: Compute integrals on the fly (Useful only for Cholesky decomposition)
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interface: ezfio,provider,ocaml
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default: False
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default: True
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ezfio_name: direct
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[do_ao_cholesky]
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type: logical
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doc: Perform Cholesky decomposition of AO integrals
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interface: ezfio,provider,ocaml
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default: False
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default: True
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[io_ao_two_e_integrals_erf]
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type: Disk_access
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