diff --git a/RELEASE_NOTES.org b/RELEASE_NOTES.org index 6e46d868..a913149e 100644 --- a/RELEASE_NOTES.org +++ b/RELEASE_NOTES.org @@ -53,6 +53,7 @@ - Added ~print_energy~ - Added ~print_hamiltonian~ - Added input for two body RDM + - Added keyword ~save_wf_after_selection~ *** Code @@ -79,3 +80,4 @@ + diff --git a/docs/source/users_guide/quickstart.rst b/docs/source/users_guide/quickstart.rst index f0620c5a..e55adcb7 100644 --- a/docs/source/users_guide/quickstart.rst +++ b/docs/source/users_guide/quickstart.rst @@ -128,6 +128,12 @@ and the atomic basis set: ao_two_e_erf_ints density_for_dft electrons mo_two_e_ints scf_utils ao_two_e_ints determinants ezfio nuclei work +If you need to run using an already existing EZFIO database, use + +.. code:: bash + + qp set_file hcn + Run a Hartree-Fock calculation ------------------------------ diff --git a/src/cipsi/EZFIO.cfg b/src/cipsi/EZFIO.cfg index 7d3a5fde..3fdf74d2 100644 --- a/src/cipsi/EZFIO.cfg +++ b/src/cipsi/EZFIO.cfg @@ -4,6 +4,12 @@ doc: If true, computes the one- and two-body rdms with perturbation theory interface: ezfio,provider,ocaml default: False +[save_wf_after_selection] +type: logical +doc: If true, saves the wave function after the selection, before the diagonalization +interface: ezfio,provider,ocaml +default: False + [seniority_max] type: integer doc: Maximum number of allowed open shells. Using -1 selects all determinants diff --git a/src/cipsi/cipsi.irp.f b/src/cipsi/cipsi.irp.f index 112ebb56..6e715531 100644 --- a/src/cipsi/cipsi.irp.f +++ b/src/cipsi/cipsi.irp.f @@ -114,7 +114,10 @@ subroutine run_cipsi ! Add selected determinants call copy_H_apply_buffer_to_wf() -! call save_wavefunction + + if (save_wf_after_selection) then + call save_wavefunction + endif PROVIDE psi_coef PROVIDE psi_det diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index 8ad08734..ea2345b3 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -166,6 +166,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d integer :: l_a, nmax, idx integer, allocatable :: indices(:), exc_degree(:), iorder(:) + double precision, parameter :: norm_thr = 1.d-16 allocate (indices(N_det), & exc_degree(max(N_det_alpha_unique,N_det_beta_unique))) @@ -185,7 +186,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d i = psi_bilinear_matrix_rows(l_a) if (nt + exc_degree(i) <= 4) then idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a)) - if (psi_average_norm_contrib_sorted(idx) > 1.d-20) then + if (psi_average_norm_contrib_sorted(idx) > norm_thr) then indices(k) = idx k=k+1 endif @@ -212,7 +213,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d idx = psi_det_sorted_order( & psi_bilinear_matrix_order( & psi_bilinear_matrix_transp_order(l_a))) - if (psi_average_norm_contrib_sorted(idx) > 1.d-20) then + if (psi_average_norm_contrib_sorted(idx) > norm_thr) then indices(k) = idx k=k+1 endif @@ -742,12 +743,9 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d alpha_h_psi = mat(istate, p1, p2) - do jstate=1,N_states - pt2_data % overlap(jstate,istate) += coef(jstate) * coef(istate) - enddo - - pt2_data % variance(istate) += alpha_h_psi * alpha_h_psi - pt2_data % pt2(istate) += e_pert(istate) + pt2_data % overlap(:,istate) = pt2_data % overlap(:,istate) + coef(:) * coef(istate) + pt2_data % variance(istate) = pt2_data % variance(istate) + alpha_h_psi * alpha_h_psi + pt2_data % pt2(istate) = pt2_data % pt2(istate) + e_pert(istate) !!!DEBUG ! delta_E = E0(istate) - Hii + E_shift @@ -1578,7 +1576,7 @@ subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int) hij = mo_two_e_integral(p1, p2, h1, h2) * phase end if - mat(:, p1, p2) += coefs(:) * hij + mat(:, p1, p2) = mat(:, p1, p2) + coefs(:) * hij end do end do else ! AA BB @@ -1595,7 +1593,7 @@ subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, else hij = (mo_two_e_integral(p1, p2, puti, putj) - mo_two_e_integral(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int) end if - mat(:, puti, putj) += coefs(:) * hij + mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij end do end do end if @@ -1654,18 +1652,18 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, do putj=1, hfix-1 if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int) - tmp_row(1:N_states,putj) += hij * coefs(1:N_states) + tmp_row(1:N_states,putj) = tmp_row(1:N_states,putj) + hij * coefs(1:N_states) end do do putj=hfix+1, mo_num if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int) - tmp_row(1:N_states,putj) += hij * coefs(1:N_states) + tmp_row(1:N_states,putj) = tmp_row(1:N_states,putj) + hij * coefs(1:N_states) end do if(ma == 1) then - mat(1:N_states,1:mo_num,puti) += tmp_row(1:N_states,1:mo_num) + mat(1:N_states,1:mo_num,puti) = mat(1:N_states,1:mo_num,puti) + tmp_row(1:N_states,1:mo_num) else - mat(1:N_states,puti,1:mo_num) += tmp_row(1:N_states,1:mo_num) + mat(1:N_states,puti,1:mo_num) = mat(1:N_states,puti,1:mo_num) + tmp_row(1:N_states,1:mo_num) end if end if @@ -1679,22 +1677,22 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, putj = p1 if(.not. banned(putj,puti,bant)) then hij = mo_two_e_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int) - tmp_row(:,puti) += hij * coefs(:) + tmp_row(:,puti) = tmp_row(:,puti) + hij * coefs(:) end if putj = p2 if(.not. banned(putj,puti,bant)) then hij = mo_two_e_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int) - tmp_row2(:,puti) += hij * coefs(:) + tmp_row2(:,puti) = tmp_row2(:,puti) + hij * coefs(:) end if end do if(mi == 1) then - mat(:,:,p1) += tmp_row(:,:) - mat(:,:,p2) += tmp_row2(:,:) + mat(:,:,p1) = mat(:,:,p1) + tmp_row(:,:) + mat(:,:,p2) = mat(:,:,p2) + tmp_row2(:,:) else - mat(:,p1,:) += tmp_row(:,:) - mat(:,p2,:) += tmp_row2(:,:) + mat(:,p1,:) = mat(:,p1,:) + tmp_row(:,:) + mat(:,p2,:) = mat(:,p2,:) + tmp_row2(:,:) end if else if(p(0,ma) == 3) then @@ -1707,16 +1705,16 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, do putj=1,hfix-1 if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int) - tmp_row(:,putj) += hij * coefs(:) + tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:) end do do putj=hfix+1,mo_num if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int) - tmp_row(:,putj) += hij * coefs(:) + tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:) end do - mat(:, :puti-1, puti) += tmp_row(:,:puti-1) - mat(:, puti, puti:) += tmp_row(:,puti:) + mat(:, :puti-1, puti) = mat(:, :puti-1, puti) + tmp_row(:,:puti-1) + mat(:, puti, puti:) = mat(:, puti, puti:) + tmp_row(:,puti:) end do else hfix = h(1,mi) @@ -1730,19 +1728,19 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, putj = p2 if(.not. banned(puti,putj,1)) then hij = mo_two_e_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int) - tmp_row(:,puti) += hij * coefs(:) + tmp_row(:,puti) = tmp_row(:,puti) + hij * coefs(:) end if putj = p1 if(.not. banned(puti,putj,1)) then hij = mo_two_e_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int) - tmp_row2(:,puti) += hij * coefs(:) + tmp_row2(:,puti) = tmp_row2(:,puti) + hij * coefs(:) end if end do - mat(:,:p2-1,p2) += tmp_row(:,:p2-1) - mat(:,p2,p2:) += tmp_row(:,p2:) - mat(:,:p1-1,p1) += tmp_row2(:,:p1-1) - mat(:,p1,p1:) += tmp_row2(:,p1:) + mat(:,:p2-1,p2) = mat(:,:p2-1,p2) + tmp_row(:,:p2-1) + mat(:,p2,p2:) = mat(:,p2,p2:) + tmp_row(:,p2:) + mat(:,:p1-1,p1) = mat(:,:p1-1,p1) + tmp_row2(:,:p1-1) + mat(:,p1,p1:) = mat(:,p1,p1:) + tmp_row2(:,p1:) end if end if deallocate(lbanned) @@ -1765,7 +1763,7 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) call i_h_j(gen, det, N_int, hij) - mat(:, p1, p2) += coefs(:) * hij + mat(:, p1, p2) = mat(:, p1, p2) + coefs(:) * hij end do end do end @@ -1818,9 +1816,9 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int) if(ma == 1) then - mat(:, putj, puti) += coefs(:) * hij + mat(:, putj, puti) = mat(:, putj, puti) + coefs(:) * hij else - mat(:, puti, putj) += coefs(:) * hij + mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij end if end do else @@ -1836,7 +1834,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, p1 = p(turn2(i), 1) hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2,N_int) - mat(:, puti, putj) += coefs(:) * hij + mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij end do end do end if @@ -1856,7 +1854,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, p1 = p(i1, ma) p2 = p(i2, ma) hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2,N_int) - mat(:, puti, putj) += coefs(:) * hij + mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij end do end do else if(tip == 3) then @@ -1870,7 +1868,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, p2 = p(i, ma) hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2,N_int) - mat(:, min(puti, putj), max(puti, putj)) += coefs(:) * hij + mat(:, min(puti, putj), max(puti, putj)) = mat(:, min(puti, putj), max(puti, putj)) + coefs(:) * hij end do else ! tip == 4 puti = p(1, sp) @@ -1881,7 +1879,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, h1 = h(1, mi) h2 = h(2, mi) hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2,N_int) - mat(:, puti, putj) += coefs(:) * hij + mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij end if end if end if diff --git a/src/cipsi/stochastic_cipsi.irp.f b/src/cipsi/stochastic_cipsi.irp.f index bd0c6a80..77c6ed48 100644 --- a/src/cipsi/stochastic_cipsi.irp.f +++ b/src/cipsi/stochastic_cipsi.irp.f @@ -104,7 +104,9 @@ subroutine run_stochastic_cipsi ! Add selected determinants call copy_H_apply_buffer_to_wf() -! call save_wavefunction + if (save_wf_after_selection) then + call save_wavefunction + endif PROVIDE psi_coef PROVIDE psi_det diff --git a/src/davidson/davidson_parallel.irp.f b/src/davidson/davidson_parallel.irp.f index 59318cd6..32f89979 100644 --- a/src/davidson/davidson_parallel.irp.f +++ b/src/davidson/davidson_parallel.irp.f @@ -428,7 +428,7 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze) integer :: istep, imin, imax, ishift, ipos integer, external :: add_task_to_taskserver - integer, parameter :: tasksize=10000 + integer, parameter :: tasksize=20000 character*(100000) :: task istep=1 ishift=0 diff --git a/src/davidson/u0_h_u0.irp.f b/src/davidson/u0_h_u0.irp.f index e56fdec4..bc6acdb9 100644 --- a/src/davidson/u0_h_u0.irp.f +++ b/src/davidson/u0_h_u0.irp.f @@ -211,6 +211,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend, double precision :: rss, mem, ratio double precision, allocatable :: utl(:,:) integer, parameter :: block_size=128 + logical :: u_is_sparse ! call resident_memory(rss) ! mem = dble(singles_beta_csc_size) / 1024.d0**3 @@ -222,6 +223,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend, ! endif compute_singles=.True. + maxab = max(N_det_alpha_unique, N_det_beta_unique)+1 allocate(idx0(maxab)) @@ -249,7 +251,7 @@ compute_singles=.True. !$OMP singles_alpha_csc,singles_alpha_csc_idx, & !$OMP singles_beta_csc,singles_beta_csc_idx) & !$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, & - !$OMP lcol, lrow, l_a, l_b, utl, kk, & + !$OMP lcol, lrow, l_a, l_b, utl, kk, u_is_sparse, & !$OMP buffer, doubles, n_doubles, umax, & !$OMP tmp_det2, hij, sij, idx, l, kcol_prev, & !$OMP singles_a, n_singles_a, singles_b, ratio, & @@ -266,6 +268,22 @@ compute_singles=.True. kcol_prev=-1 + ! Check if u has multiple zeros + kk=1 ! Avoid division by zero + !$OMP DO + do k=1,N_det + umax = 0.d0 + do l=1,N_st + umax = max(umax, dabs(u_t(l,k))) + enddo + if (umax < 1.d-20) then + !$OMP ATOMIC + kk = kk+1 + endif + enddo + !$OMP END DO + u_is_sparse = N_det / kk < 20 ! 5% + ASSERT (iend <= N_det) ASSERT (istart > 0) ASSERT (istep > 0) @@ -405,16 +423,26 @@ compute_singles=.True. do k = 1,n_singles_a,block_size umax = 0.d0 ! Prefetch u_t(:,l_a) - do kk=0,block_size-1 - if (k+kk > n_singles_a) exit - l_a = singles_a(k+kk) - ASSERT (l_a <= N_det) + if (u_is_sparse) then + do kk=0,block_size-1 + if (k+kk > n_singles_a) exit + l_a = singles_a(k+kk) + ASSERT (l_a <= N_det) - do l=1,N_st - utl(l,kk+1) = u_t(l,l_a) - umax = max(umax, dabs(utl(l,kk+1))) + do l=1,N_st + utl(l,kk+1) = u_t(l,l_a) + umax = max(umax, dabs(utl(l,kk+1))) + enddo enddo - enddo + else + do kk=0,block_size-1 + if (k+kk > n_singles_a) exit + l_a = singles_a(k+kk) + ASSERT (l_a <= N_det) + utl(:,kk+1) = u_t(:,l_a) + enddo + umax = 1.d0 + endif if (umax < 1.d-20) cycle do kk=0,block_size-1 @@ -497,16 +525,26 @@ compute_singles=.True. do i=1,n_singles_a,block_size umax = 0.d0 ! Prefetch u_t(:,l_a) - do kk=0,block_size-1 - if (i+kk > n_singles_a) exit - l_a = singles_a(i+kk) - ASSERT (l_a <= N_det) + if (u_is_sparse) then + do kk=0,block_size-1 + if (i+kk > n_singles_a) exit + l_a = singles_a(i+kk) + ASSERT (l_a <= N_det) - do l=1,N_st - utl(l,kk+1) = u_t(l,l_a) - umax = max(umax, dabs(utl(l,kk+1))) + do l=1,N_st + utl(l,kk+1) = u_t(l,l_a) + umax = max(umax, dabs(utl(l,kk+1))) + enddo enddo - enddo + else + do kk=0,block_size-1 + if (i+kk > n_singles_a) exit + l_a = singles_a(i+kk) + ASSERT (l_a <= N_det) + utl(:,kk+1) = u_t(:,l_a) + enddo + umax = 1.d0 + endif if (umax < 1.d-20) cycle do kk=0,block_size-1 @@ -534,16 +572,26 @@ compute_singles=.True. do i=1,n_doubles,block_size umax = 0.d0 ! Prefetch u_t(:,l_a) - do kk=0,block_size-1 - if (i+kk > n_doubles) exit - l_a = doubles(i+kk) - ASSERT (l_a <= N_det) + if (u_is_sparse) then + do kk=0,block_size-1 + if (i+kk > n_doubles) exit + l_a = doubles(i+kk) + ASSERT (l_a <= N_det) - do l=1,N_st - utl(l,kk+1) = u_t(l,l_a) - umax = max(umax, dabs(utl(l,kk+1))) + do l=1,N_st + utl(l,kk+1) = u_t(l,l_a) + umax = max(umax, dabs(utl(l,kk+1))) + enddo enddo - enddo + else + do kk=0,block_size-1 + if (i+kk > n_doubles) exit + l_a = doubles(i+kk) + ASSERT (l_a <= N_det) + utl(:,kk+1) = u_t(:,l_a) + enddo + umax = 1.d0 + endif if (umax < 1.d-20) cycle do kk=0,block_size-1 @@ -611,19 +659,30 @@ compute_singles=.True. !DIR$ LOOP COUNT avg(1000) do i=1,n_singles_b,block_size umax = 0.d0 - do kk=0,block_size-1 - if (i+kk > n_singles_b) exit - l_b = singles_b(i+kk) - ASSERT (l_b <= N_det) + if (u_is_sparse) then + do kk=0,block_size-1 + if (i+kk > n_singles_b) exit + l_b = singles_b(i+kk) + l_a = psi_bilinear_matrix_transp_order(l_b) + ASSERT (l_b <= N_det) + ASSERT (l_a <= N_det) - l_a = psi_bilinear_matrix_transp_order(l_b) - ASSERT (l_a <= N_det) - - do l=1,N_st - utl(l,kk+1) = u_t(l,l_a) - umax = max(umax, dabs(utl(l,kk+1))) + do l=1,N_st + utl(l,kk+1) = u_t(l,l_a) + umax = max(umax, dabs(utl(l,kk+1))) + enddo enddo - enddo + else + do kk=0,block_size-1 + if (i+kk > n_singles_b) exit + l_b = singles_b(i+kk) + l_a = psi_bilinear_matrix_transp_order(l_b) + ASSERT (l_b <= N_det) + ASSERT (l_a <= N_det) + utl(:,kk+1) = u_t(:,l_a) + enddo + umax = 1.d0 + endif if (umax < 1.d-20) cycle do kk=0,block_size-1 @@ -649,18 +708,29 @@ compute_singles=.True. !DIR$ LOOP COUNT avg(50000) do i=1,n_doubles,block_size umax = 0.d0 - do kk=0,block_size-1 - if (i+kk > n_doubles) exit - l_b = doubles(i+kk) - ASSERT (l_b <= N_det) - l_a = psi_bilinear_matrix_transp_order(l_b) - ASSERT (l_a <= N_det) - - do l=1,N_st - utl(l,kk+1) = u_t(l,l_a) - umax = max(umax, dabs(utl(l,kk+1))) + if (u_is_sparse) then + do kk=0,block_size-1 + if (i+kk > n_doubles) exit + l_b = doubles(i+kk) + l_a = psi_bilinear_matrix_transp_order(l_b) + ASSERT (l_b <= N_det) + ASSERT (l_a <= N_det) + do l=1,N_st + utl(l,kk+1) = u_t(l,l_a) + umax = max(umax, dabs(utl(l,kk+1))) + enddo enddo - enddo + else + do kk=0,block_size-1 + if (i+kk > n_doubles) exit + l_b = doubles(i+kk) + l_a = psi_bilinear_matrix_transp_order(l_b) + ASSERT (l_b <= N_det) + ASSERT (l_a <= N_det) + utl(:,kk+1) = u_t(:,l_a) + enddo + umax = 1.d0 + endif if (umax < 1.d-20) cycle do kk=0,block_size-1 @@ -688,10 +758,14 @@ compute_singles=.True. ! Initial determinant is at k_a in alpha-major representation ! ----------------------------------------------------------------------- - umax = 0.d0 - do l=1,N_st - umax = max(umax, dabs(u_t(l,k_a))) - enddo + if (u_is_sparse) then + umax = 0.d0 + do l=1,N_st + umax = max(umax, dabs(u_t(l,k_a))) + enddo + else + umax = 1.d0 + endif if (umax < 1.d-20) cycle krow = psi_bilinear_matrix_rows(k_a) diff --git a/src/determinants/configurations.irp.f b/src/determinants/configurations.irp.f index 2c141609..1baa35b6 100644 --- a/src/determinants/configurations.irp.f +++ b/src/determinants/configurations.irp.f @@ -42,6 +42,7 @@ subroutine configuration_to_dets_size(o,sze,n_alpha,Nint) amax -= popcnt( o(k,2) ) enddo if (binom_int(bmax, amax) > huge(1)) then + print *, bmax, amax print *, irp_here, ': Too many determinants to generate' stop 1 endif @@ -340,7 +341,7 @@ BEGIN_PROVIDER [ integer, det_to_configuration, (N_det) ] ! Returns the index of the configuration for each determinant END_DOC integer :: i,j,k,r,l - integer*8 :: key + integer*8 :: key, key2 integer(bit_kind) :: occ(N_int,2) logical :: found integer*8, allocatable :: bit_tmp(:) @@ -361,36 +362,23 @@ BEGIN_PROVIDER [ integer, det_to_configuration, (N_det) ] key = configuration_search_key(occ,N_int) - ! TODO: Binary search - l = 1 - r = N_configuration -! do while(r-l > 32) -! j = shiftr(r+l,1) -! if (bit_tmp(j) < key) then -! l = j -! else -! r = j -! endif -! enddo - do j=l,r - found = .True. - do k=1,N_int - if ( (occ(k,1) /= psi_configuration(k,1,j)) & - .or. (occ(k,2) /= psi_configuration(k,2,j)) ) then - found = .False. - exit - endif - enddo - if (found) then + l = 0 + r = N_configuration+1 + j = shiftr(r-l,1) + do while (j>=1) + j = j+l + key2 = configuration_search_key(psi_configuration(1,1,j),N_int) + if (key2 == key) then det_to_configuration(i) = j exit + else if (key2 > key) then + r = j + else + l = j endif + j = shiftr(r-l,1) enddo - if (.not.found) then - print *, '3 bug in ', irp_here - stop -1 - endif enddo !$OMP END PARALLEL DO deallocate(bit_tmp) diff --git a/src/mo_two_e_ints/map_integrals.irp.f b/src/mo_two_e_ints/map_integrals.irp.f index 354dd994..8756ee47 100644 --- a/src/mo_two_e_ints/map_integrals.irp.f +++ b/src/mo_two_e_ints/map_integrals.irp.f @@ -99,9 +99,15 @@ double precision function get_two_e_integral(i,j,k,l,map) type(map_type), intent(inout) :: map real(integral_kind) :: tmp PROVIDE mo_two_e_integrals_in_map mo_integrals_cache - if (banned_excitation(i,k) .or. banned_excitation(j,l)) then - get_two_e_integral = 0.d0 - return + if (use_banned_excitation) then + if (banned_excitation(i,k)) then + get_two_e_integral = 0.d0 + return + endif + if (banned_excitation(j,l)) then + get_two_e_integral = 0.d0 + return + endif endif ii = l-mo_integrals_cache_min ii = ior(ii, k-mo_integrals_cache_min) @@ -282,17 +288,19 @@ subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map) end -BEGIN_PROVIDER [ logical, banned_excitation, (mo_num,mo_num) ] + BEGIN_PROVIDER [ logical, banned_excitation, (mo_num,mo_num) ] +&BEGIN_PROVIDER [ logical, use_banned_excitation ] implicit none use map_module BEGIN_DOC ! If true, the excitation is banned in the selection. Useful with local MOs. END_DOC banned_excitation = .False. - integer :: i,j + integer :: i,j, icount integer(key_kind) :: idx double precision :: tmp -! double precision :: buffer(mo_num) + + icount = 1 ! Avoid division by zero do j=1,mo_num do i=1,j-1 call two_e_integrals_index(i,j,j,i,idx) @@ -300,8 +308,14 @@ BEGIN_PROVIDER [ logical, banned_excitation, (mo_num,mo_num) ] call map_get(mo_integrals_map,idx,tmp) banned_excitation(i,j) = dabs(tmp) < 1.d-14 banned_excitation(j,i) = banned_excitation(i,j) + if (banned_excitation(i,j)) icount = icount+2 enddo enddo + use_banned_excitation = (mo_num*mo_num) / icount <= 100 !1% + if (use_banned_excitation) then + print *, 'Using sparsity of exchange integrals' + endif + END_PROVIDER diff --git a/src/two_body_rdm/example.irp.f b/src/two_body_rdm/example.irp.f index 4400613c..e9cbd1a2 100644 --- a/src/two_body_rdm/example.irp.f +++ b/src/two_body_rdm/example.irp.f @@ -284,3 +284,4 @@ subroutine routine_full_mos print*,'wee_tot_st_av_3 = ',wee_tot_st_av_3 end + diff --git a/travis/compilation.sh b/travis/compilation.sh index 1aa26dda..071b4872 100755 --- a/travis/compilation.sh +++ b/travis/compilation.sh @@ -8,7 +8,7 @@ tar -zxf $HOME/cache/config.tgz # Configure QP2 cd qp2 source ./quantum_package.rc -ninja -j 1 -v +ninja -j 1 -v || exit -1 # Create cache cd .. diff --git a/travis/configuration.sh b/travis/configuration.sh index fa52e793..7b3f5423 100755 --- a/travis/configuration.sh +++ b/travis/configuration.sh @@ -2,7 +2,7 @@ # Stage 1 # Configure QP2 -./configure --install all --config ./config/travis.cfg +./configure --install all --config ./config/travis.cfg || exit -1 # Create cache cd ../ diff --git a/travis/testing.sh b/travis/testing.sh index b2122f5c..f67bd106 100755 --- a/travis/testing.sh +++ b/travis/testing.sh @@ -8,7 +8,7 @@ tar -zxf $HOME/cache/compil.tgz # Configure QP2 cd qp2 source ./quantum_package.rc -qp_test -a && rm $HOME/cache/compil.tgz +exec qp_test -a && rm $HOME/cache/compil.tgz