From b258a2f1545ca1877f34592f4bccb3242a413937 Mon Sep 17 00:00:00 2001 From: eginer Date: Tue, 7 Feb 2023 17:28:11 +0100 Subject: [PATCH] added fci_tc and cipsi_tc_bi_ortho --- src/cipsi_tc_bi_ortho/EZFIO.cfg | 36 + src/cipsi_tc_bi_ortho/NEED | 6 + src/cipsi_tc_bi_ortho/cipsi.irp.f | 136 ++ src/cipsi_tc_bi_ortho/energy.irp.f | 51 + src/cipsi_tc_bi_ortho/environment.irp.f | 14 + src/cipsi_tc_bi_ortho/fock_diag.irp.f | 95 + src/cipsi_tc_bi_ortho/get_d.irp.f | 1902 +++++++++++++++++ src/cipsi_tc_bi_ortho/get_d0_good.irp.f | 139 ++ src/cipsi_tc_bi_ortho/get_d1_good.irp.f | 454 ++++ src/cipsi_tc_bi_ortho/get_d2_good.irp.f | 308 +++ src/cipsi_tc_bi_ortho/lock_2rdm.irp.f | 0 src/cipsi_tc_bi_ortho/pouet | 33 + src/cipsi_tc_bi_ortho/pt2.irp.f | 89 + .../pt2_stoch_routines.irp.f | 869 ++++++++ src/cipsi_tc_bi_ortho/pt2_type.irp.f | 128 ++ src/cipsi_tc_bi_ortho/run_pt2_slave.irp.f | 549 +++++ .../run_selection_slave.irp.f | 255 +++ src/cipsi_tc_bi_ortho/selection.irp.f | 1028 +++++++++ src/cipsi_tc_bi_ortho/selection_buffer.irp.f | 416 ++++ src/cipsi_tc_bi_ortho/selection_types.f90 | 25 + src/cipsi_tc_bi_ortho/selection_weight.irp.f | 134 ++ src/cipsi_tc_bi_ortho/slave_cipsi.irp.f | 350 +++ src/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f | 149 ++ src/cipsi_tc_bi_ortho/zmq_selection.irp.f | 235 ++ src/fci_tc_bi/EZFIO.cfg | 17 + src/fci_tc_bi/NEED | 3 + src/fci_tc_bi/class.irp.f | 12 + src/fci_tc_bi/copy_wf.irp.f | 215 ++ src/fci_tc_bi/diagonalize_ci.irp.f | 100 + src/fci_tc_bi/fci_tc_bi_ortho.irp.f | 85 + src/fci_tc_bi/generators.irp.f | 51 + src/fci_tc_bi/save_energy.irp.f | 9 + src/fci_tc_bi/scripts_fci_tc/CH2.xyz | 6 + src/fci_tc_bi/scripts_fci_tc/FH.xyz | 5 + .../scripts_fci_tc/extract_tables.sh | 16 + src/fci_tc_bi/scripts_fci_tc/h2o.sh | 41 + src/fci_tc_bi/scripts_fci_tc/h2o.xyz | 6 + src/fci_tc_bi/scripts_fci_tc/script.sh | 31 + src/fci_tc_bi/selectors.irp.f | 100 + src/fci_tc_bi/zmq.irp.f | 103 + 40 files changed, 8201 insertions(+) create mode 100644 src/cipsi_tc_bi_ortho/EZFIO.cfg create mode 100644 src/cipsi_tc_bi_ortho/NEED create mode 100644 src/cipsi_tc_bi_ortho/cipsi.irp.f create mode 100644 src/cipsi_tc_bi_ortho/energy.irp.f create mode 100644 src/cipsi_tc_bi_ortho/environment.irp.f create mode 100644 src/cipsi_tc_bi_ortho/fock_diag.irp.f create mode 100644 src/cipsi_tc_bi_ortho/get_d.irp.f create mode 100644 src/cipsi_tc_bi_ortho/get_d0_good.irp.f create mode 100644 src/cipsi_tc_bi_ortho/get_d1_good.irp.f create mode 100644 src/cipsi_tc_bi_ortho/get_d2_good.irp.f create mode 100644 src/cipsi_tc_bi_ortho/lock_2rdm.irp.f create mode 100644 src/cipsi_tc_bi_ortho/pouet create mode 100644 src/cipsi_tc_bi_ortho/pt2.irp.f create mode 100644 src/cipsi_tc_bi_ortho/pt2_stoch_routines.irp.f create mode 100644 src/cipsi_tc_bi_ortho/pt2_type.irp.f create mode 100644 src/cipsi_tc_bi_ortho/run_pt2_slave.irp.f create mode 100644 src/cipsi_tc_bi_ortho/run_selection_slave.irp.f create mode 100644 src/cipsi_tc_bi_ortho/selection.irp.f create mode 100644 src/cipsi_tc_bi_ortho/selection_buffer.irp.f create mode 100644 src/cipsi_tc_bi_ortho/selection_types.f90 create mode 100644 src/cipsi_tc_bi_ortho/selection_weight.irp.f create mode 100644 src/cipsi_tc_bi_ortho/slave_cipsi.irp.f create mode 100644 src/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f create mode 100644 src/cipsi_tc_bi_ortho/zmq_selection.irp.f create mode 100644 src/fci_tc_bi/EZFIO.cfg create mode 100644 src/fci_tc_bi/NEED create mode 100644 src/fci_tc_bi/class.irp.f create mode 100644 src/fci_tc_bi/copy_wf.irp.f create mode 100644 src/fci_tc_bi/diagonalize_ci.irp.f create mode 100644 src/fci_tc_bi/fci_tc_bi_ortho.irp.f create mode 100644 src/fci_tc_bi/generators.irp.f create mode 100644 src/fci_tc_bi/save_energy.irp.f create mode 100644 src/fci_tc_bi/scripts_fci_tc/CH2.xyz create mode 100644 src/fci_tc_bi/scripts_fci_tc/FH.xyz create mode 100755 src/fci_tc_bi/scripts_fci_tc/extract_tables.sh create mode 100644 src/fci_tc_bi/scripts_fci_tc/h2o.sh create mode 100644 src/fci_tc_bi/scripts_fci_tc/h2o.xyz create mode 100755 src/fci_tc_bi/scripts_fci_tc/script.sh create mode 100644 src/fci_tc_bi/selectors.irp.f create mode 100644 src/fci_tc_bi/zmq.irp.f diff --git a/src/cipsi_tc_bi_ortho/EZFIO.cfg b/src/cipsi_tc_bi_ortho/EZFIO.cfg new file mode 100644 index 00000000..7fcf19eb --- /dev/null +++ b/src/cipsi_tc_bi_ortho/EZFIO.cfg @@ -0,0 +1,36 @@ +[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 +interface: ezfio,ocaml,provider +default: -1 + +[excitation_ref] +type: integer +doc: 1: Hartree-Fock determinant, 2:All determinants of the dominant configuration +interface: ezfio,ocaml,provider +default: 1 + +[excitation_max] +type: integer +doc: Maximum number of excitation with respect to the Hartree-Fock determinant. Using -1 selects all determinants +interface: ezfio,ocaml,provider +default: -1 + +[excitation_alpha_max] +type: integer +doc: Maximum number of excitation for alpha determinants with respect to the Hartree-Fock determinant. Using -1 selects all determinants +interface: ezfio,ocaml,provider +default: -1 + +[excitation_beta_max] +type: integer +doc: Maximum number of excitation for beta determinants with respect to the Hartree-Fock determinant. Using -1 selects all determinants +interface: ezfio,ocaml,provider +default: -1 + diff --git a/src/cipsi_tc_bi_ortho/NEED b/src/cipsi_tc_bi_ortho/NEED new file mode 100644 index 00000000..4dd1af36 --- /dev/null +++ b/src/cipsi_tc_bi_ortho/NEED @@ -0,0 +1,6 @@ +mpi +perturbation +zmq +iterations_tc +csf +tc_bi_ortho diff --git a/src/cipsi_tc_bi_ortho/cipsi.irp.f b/src/cipsi_tc_bi_ortho/cipsi.irp.f new file mode 100644 index 00000000..b1941068 --- /dev/null +++ b/src/cipsi_tc_bi_ortho/cipsi.irp.f @@ -0,0 +1,136 @@ +subroutine run_cipsi + + BEGIN_DOC + ! Selected Full Configuration Interaction with deterministic selection and + ! stochastic PT2. + END_DOC + + use selection_types + + implicit none + + integer :: i,j,k,ndet + type(pt2_type) :: pt2_data, pt2_data_err + double precision, allocatable :: zeros(:) + integer :: to_select + logical, external :: qp_stop + + double precision :: threshold_generators_save + double precision :: rss + double precision, external :: memory_of_double + double precision :: correlation_energy_ratio,E_denom,E_tc,norm + + PROVIDE H_apply_buffer_allocated distributed_davidson + + print*,'Diagonal elements of the Fock matrix ' + do i = 1, mo_num + write(*,*)i,Fock_matrix_tc_mo_tot(i,i) + enddo + + N_iter = 1 + threshold_generators = 1.d0 + SOFT_TOUCH threshold_generators + + rss = memory_of_double(N_states)*4.d0 + call check_mem(rss,irp_here) + + allocate (zeros(N_states)) + call pt2_alloc(pt2_data, N_states) + call pt2_alloc(pt2_data_err, N_states) + + double precision :: hf_energy_ref + logical :: has, print_pt2 + double precision :: relative_error + + relative_error=PT2_relative_error + + zeros = 0.d0 + pt2_data % pt2 = -huge(1.e0) + pt2_data % rpt2 = -huge(1.e0) + pt2_data % overlap(:,:) = 0.d0 + pt2_data % variance = huge(1.e0) + + if (s2_eig) then + call make_s2_eigenfunction + endif + print_pt2 = .False. + call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2) + + call ezfio_has_hartree_fock_energy(has) + if (has) then + call ezfio_get_hartree_fock_energy(hf_energy_ref) + else + hf_energy_ref = ref_bitmask_energy + endif + + if (N_det > N_det_max) then + psi_det(1:N_int,1:2,1:N_det) = psi_det_sorted_tc_gen(1:N_int,1:2,1:N_det) + psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_gen(1:N_det,1:N_states) + N_det = N_det_max + soft_touch N_det psi_det psi_coef + if (s2_eig) then + call make_s2_eigenfunction + endif + print_pt2 = .False. + call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2) +! call routine_save_right + endif + + correlation_energy_ratio = 0.d0 + + print_pt2 = .True. + do while ( & + (N_det < N_det_max) .and. & + (maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) & + ) + write(*,'(A)') '--------------------------------------------------------------------------------' + + + to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor) + to_select = max(N_states_diag, to_select) + + E_denom = E_tc ! TC Energy of the current wave function + if (do_pt2) then + call pt2_dealloc(pt2_data) + call pt2_dealloc(pt2_data_err) + call pt2_alloc(pt2_data, N_states) + call pt2_alloc(pt2_data_err, N_states) + threshold_generators_save = threshold_generators + threshold_generators = 1.d0 + SOFT_TOUCH threshold_generators + call ZMQ_pt2(E_denom, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection + threshold_generators = threshold_generators_save + SOFT_TOUCH threshold_generators + else + call pt2_dealloc(pt2_data) + call pt2_alloc(pt2_data, N_states) + call ZMQ_selection(to_select, pt2_data) + endif + + N_iter += 1 + + if (qp_stop()) exit + + ! Add selected determinants + call copy_H_apply_buffer_to_wf() + + if (save_wf_after_selection) then + call save_wavefunction + endif + + PROVIDE psi_coef + PROVIDE psi_det + PROVIDE psi_det_sorted_tc + + call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2) + if (qp_stop()) exit + enddo + + call pt2_dealloc(pt2_data) + call pt2_dealloc(pt2_data_err) + call pt2_alloc(pt2_data, N_states) + call pt2_alloc(pt2_data_err, N_states) + call ZMQ_pt2(E_tc, pt2_data, pt2_data_err, relative_error,0) ! Stochastic PT2 and selection + call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2) + +end diff --git a/src/cipsi_tc_bi_ortho/energy.irp.f b/src/cipsi_tc_bi_ortho/energy.irp.f new file mode 100644 index 00000000..16f4528e --- /dev/null +++ b/src/cipsi_tc_bi_ortho/energy.irp.f @@ -0,0 +1,51 @@ +BEGIN_PROVIDER [ logical, initialize_pt2_E0_denominator ] + implicit none + BEGIN_DOC + ! If true, initialize pt2_E0_denominator + END_DOC + initialize_pt2_E0_denominator = .True. +END_PROVIDER + +BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ] + implicit none + BEGIN_DOC + ! E0 in the denominator of the PT2 + END_DOC + integer :: i,j + + pt2_E0_denominator = eigval_right_tc_bi_orth + +! if (initialize_pt2_E0_denominator) then +! if (h0_type == "EN") then +! pt2_E0_denominator(1:N_states) = psi_energy(1:N_states) +! else if (h0_type == "HF") then +! do i=1,N_states +! j = maxloc(abs(psi_coef(:,i)),1) +! pt2_E0_denominator(i) = psi_det_hii(j) +! enddo +! else if (h0_type == "Barycentric") then +! pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states) +! else if (h0_type == "CFG") then +! pt2_E0_denominator(1:N_states) = psi_energy(1:N_states) +! else +! print *, h0_type, ' not implemented' +! stop +! endif +! do i=1,N_states +! call write_double(6,pt2_E0_denominator(i)+nuclear_repulsion, 'PT2 Energy denominator') +! enddo +! else +! pt2_E0_denominator = -huge(1.d0) +! endif + +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, pt2_overlap, (N_states, N_states) ] + implicit none + BEGIN_DOC + ! Overlap between the perturbed wave functions + END_DOC + pt2_overlap(1:N_states,1:N_states) = 0.d0 +END_PROVIDER + diff --git a/src/cipsi_tc_bi_ortho/environment.irp.f b/src/cipsi_tc_bi_ortho/environment.irp.f new file mode 100644 index 00000000..5c0e0820 --- /dev/null +++ b/src/cipsi_tc_bi_ortho/environment.irp.f @@ -0,0 +1,14 @@ +BEGIN_PROVIDER [ integer, nthreads_pt2 ] + implicit none + BEGIN_DOC + ! Number of threads for Davidson + END_DOC + nthreads_pt2 = nproc + character*(32) :: env + call getenv('QP_NTHREADS_PT2',env) + if (trim(env) /= '') then + read(env,*) nthreads_pt2 + call write_int(6,nthreads_pt2,'Target number of threads for PT2') + endif +END_PROVIDER + diff --git a/src/cipsi_tc_bi_ortho/fock_diag.irp.f b/src/cipsi_tc_bi_ortho/fock_diag.irp.f new file mode 100644 index 00000000..af6849ab --- /dev/null +++ b/src/cipsi_tc_bi_ortho/fock_diag.irp.f @@ -0,0 +1,95 @@ +subroutine build_fock_tmp_tc(fock_diag_tmp,det_ref,Nint) + use bitmasks + implicit none + BEGIN_DOC +! Build the diagonal of the Fock matrix corresponding to a generator +! determinant. $F_{00}$ is $\langle i|H|i \rangle = E_0$. + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: det_ref(Nint,2) + double precision, intent(out) :: fock_diag_tmp(2,mo_num+1) + + integer :: occ(Nint*bit_kind_size,2) + integer :: ne(2), i, j, ii, jj + double precision :: E0 + + ! Compute Fock matrix diagonal elements + call bitstring_to_list_ab(det_ref,occ,Ne,Nint) + + fock_diag_tmp = 0.d0 + E0 = 0.d0 + + if (Ne(1) /= elec_alpha_num) then + print *, 'Error in build_fock_tmp_tc (alpha)', Ne(1), Ne(2) + call debug_det(det_ref,N_int) + stop -1 + endif + if (Ne(2) /= elec_beta_num) then + print *, 'Error in build_fock_tmp_tc (beta)', Ne(1), Ne(2) + call debug_det(det_ref,N_int) + stop -1 + endif + + ! Occupied MOs + do ii=1,elec_alpha_num + i = occ(ii,1) + fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_one_e_integrals(i,i) + E0 = E0 + mo_one_e_integrals(i,i) + do jj=1,elec_alpha_num + j = occ(jj,1) + if (i==j) cycle + fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj_anti(i,j) + E0 = E0 + 0.5d0*mo_two_e_integrals_jj_anti(i,j) + enddo + do jj=1,elec_beta_num + j = occ(jj,2) + fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj(i,j) + E0 = E0 + mo_two_e_integrals_jj(i,j) + enddo + enddo + do ii=1,elec_beta_num + i = occ(ii,2) + fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_one_e_integrals(i,i) + E0 = E0 + mo_one_e_integrals(i,i) + do jj=1,elec_beta_num + j = occ(jj,2) + if (i==j) cycle + fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj_anti(i,j) + E0 = E0 + 0.5d0*mo_two_e_integrals_jj_anti(i,j) + enddo + do jj=1,elec_alpha_num + j = occ(jj,1) + fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj(i,j) + enddo + enddo + + ! Virtual MOs + do i=1,mo_num + if (fock_diag_tmp(1,i) /= 0.d0) cycle + fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_one_e_integrals(i,i) + do jj=1,elec_alpha_num + j = occ(jj,1) + fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj_anti(i,j) + enddo + do jj=1,elec_beta_num + j = occ(jj,2) + fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj(i,j) + enddo + enddo + do i=1,mo_num + if (fock_diag_tmp(2,i) /= 0.d0) cycle + fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_one_e_integrals(i,i) + do jj=1,elec_beta_num + j = occ(jj,2) + fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj_anti(i,j) + enddo + do jj=1,elec_alpha_num + j = occ(jj,1) + fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj(i,j) + enddo + enddo + + fock_diag_tmp(1,mo_num+1) = E0 + fock_diag_tmp(2,mo_num+1) = E0 + +end diff --git a/src/cipsi_tc_bi_ortho/get_d.irp.f b/src/cipsi_tc_bi_ortho/get_d.irp.f new file mode 100644 index 00000000..9421787e --- /dev/null +++ b/src/cipsi_tc_bi_ortho/get_d.irp.f @@ -0,0 +1,1902 @@ + +! --- + +double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2, Nint) + + use bitmasks + implicit none + + integer, intent(in) :: Nint + integer, intent(in) :: s1, s2, h1, h2, p1, p2 + integer(bit_kind), intent(in) :: phasemask(Nint,2) + + double precision, save :: res(0:1) = (/1d0, -1d0/) + + integer :: np + integer :: h1_int, h2_int + integer :: p1_int, p2_int + integer :: h1_bit, h2_bit + integer :: p1_bit, p2_bit + logical :: change + + h1_int = shiftr(h1-1,bit_kind_shift)+1 + h1_bit = h1 - shiftl(h1_int-1,bit_kind_shift)-1 + + h2_int = shiftr(h2-1,bit_kind_shift)+1 + h2_bit = h2 - shiftl(h2_int-1,bit_kind_shift)-1 + + p1_int = shiftr(p1-1,bit_kind_shift)+1 + p1_bit = p1 - shiftl(p1_int-1,bit_kind_shift)-1 + + p2_int = shiftr(p2-1,bit_kind_shift)+1 + p2_bit = p2 - shiftl(p2_int-1,bit_kind_shift)-1 + + ! Put the phasemask bits at position 0, and add them all + h1_bit = int( shiftr( phasemask(h1_int,s1), h1_bit ) ) + p1_bit = int( shiftr( phasemask(p1_int,s1), p1_bit ) ) + h2_bit = int( shiftr( phasemask(h2_int,s2), h2_bit ) ) + p2_bit = int( shiftr( phasemask(p2_int,s2), p2_bit ) ) + + np = h1_bit + p1_bit + h2_bit + p2_bit + + if(p1 < h1) np = np + 1 + if(p2 < h2) np = np + 1 + + if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1 + get_phase_bi = res(iand(np,1)) + +end function get_phase_bi + +! --- + +subroutine get_d3_htc(gen, bannedOrb, banned, mat_m, mat_p, mask, p, sp, rcoefs, lcoefs) + + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) + integer, intent(in) :: p(0:4,2), sp + logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2) + double precision, intent(in) :: rcoefs(N_states), lcoefs(N_states) + double precision, intent(inout) :: mat_m(N_states, mo_num, mo_num), mat_p(N_states, mo_num, mo_num) + + integer(bit_kind) :: det(N_int, 2) + integer :: k, h1, h2, p1, p2, puti, putj + double precision :: i_h_alpha, alpha_h_i + logical :: ok + + if(sp == 3) then ! AB + + h1 = p(1,1) + h2 = p(1,2) + do p1 = 1, mo_num + if(bannedOrb(p1, 1)) cycle + do p2 = 1, mo_num + if(bannedOrb(p2,2)) cycle + if(banned(p1, p2, 1)) cycle ! rentable? + + call apply_particles(mask, 1, p1, 2, p2, det, ok, N_int) + call htilde_mu_mat_bi_ortho_tot(gen, det, N_int, i_h_alpha) + call htilde_mu_mat_bi_ortho_tot(det,gen, N_int, alpha_h_i) +! call hji_hij_mu_mat_tot(gen, det, N_int,i_h_alpha , alpha_h_i) + if( dabs(alpha_h_i) .gt. 0.d0) then + !DIR$ LOOP COUNT AVG(4) + do k = 1, N_states + mat_p(k, p1, p2) = mat_p(k, p1, p2) + rcoefs(k) * alpha_h_i + enddo + endif + if( dabs(i_h_alpha) .gt. 0.d0) then + !DIR$ LOOP COUNT AVG(4) + do k = 1, N_states + mat_m(k, p1, p2) = mat_m(k, p1, p2) + lcoefs(k) * i_h_alpha + enddo + endif + + enddo + enddo + + else ! AA BB + + p1 = p(1,sp) + p2 = p(2,sp) + do puti = 1, mo_num + if(bannedOrb(puti, sp)) cycle + do putj = puti+1, mo_num + if(bannedOrb(putj, sp)) cycle + if(banned(puti, putj, 1)) cycle ! rentable? + + call apply_particles(mask, sp, puti, sp, putj, det, ok, N_int) +! call hji_hij_mu_mat_tot(gen, det, N_int, i_h_alpha, alpha_h_i) + call htilde_mu_mat_bi_ortho_tot(gen, det, N_int, i_h_alpha) + call htilde_mu_mat_bi_ortho_tot( det,gen, N_int, alpha_h_i) + if( dabs(alpha_h_i) .gt. 0.d0) then + !DIR$ LOOP COUNT AVG(4) + do k = 1, N_states + mat_p(k, puti, putj) = mat_p(k, puti, putj) + rcoefs(k) * alpha_h_i + enddo + endif + if( dabs(i_h_alpha) .gt. 0.d0) then + !DIR$ LOOP COUNT AVG(4) + do k = 1, N_states + mat_m(k, puti, putj) = mat_m(k, puti, putj) + lcoefs(k) * i_h_alpha + enddo + endif + + enddo + enddo + + endif + +end subroutine get_d3_htc + +! --- + +subroutine get_d3_h(gen, bannedOrb, banned, mat, mask, p, sp, coefs) + + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) + integer, intent(in) :: p(0:4,2), sp + logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: mat(N_states, mo_num, mo_num) + + integer(bit_kind) :: det(N_int, 2) + integer :: k, h1, h2, p1, p2, puti, putj + double precision :: hij + logical :: ok + + if(sp == 3) then ! AB + + h1 = p(1,1) + h2 = p(1,2) + do p1 = 1, mo_num + if(bannedOrb(p1, 1)) cycle + do p2 = 1, mo_num + if(bannedOrb(p2,2)) cycle + if(banned(p1, p2, 1)) cycle ! rentable? + + call apply_particles(mask, 1, p1, 2, p2, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + if (hij == 0.d0) cycle + !DIR$ LOOP COUNT AVG(4) + do k = 1, N_states + mat(k, p1, p2) = mat(k, p1, p2) + coefs(k) * hij + enddo + + enddo + enddo + + else ! AA BB + + p1 = p(1,sp) + p2 = p(2,sp) + do puti = 1, mo_num + if(bannedOrb(puti, sp)) cycle + do putj = puti+1, mo_num + if(bannedOrb(putj, sp)) cycle + if(banned(puti, putj, 1)) cycle ! rentable? + + call apply_particles(mask, sp, puti, sp, putj, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + !DIR$ LOOP COUNT AVG(4) + do k = 1, N_states + mat(k, puti, putj) = mat(k, puti, putj) + coefs(k) * hij + enddo + + enddo + enddo + + endif + +end subroutine get_d3_h + +! --- + +subroutine get_d2(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, coefs) + + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) + integer(bit_kind), intent(in) :: phasemask(N_int,2) + logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2) + double precision, intent(in) :: coefs(N_states,2) + double precision, intent(inout) :: mat_l(N_states, mo_num, mo_num), mat_r(N_states, mo_num, mo_num) + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + + double precision, external :: get_phase_bi + + integer :: i, j, k, tip, ma, mi, puti, putj + integer :: h1, h2, p1, p2, i1, i2 + double precision :: hij, hji, phase + + integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/)) + integer, parameter :: turn2(2) = (/2, 1/) + integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) + + integer :: bant + bant = 1 + + tip = p(0,1) * p(0,2) + + ma = sp + print*,'in get_d2' + stop + if(p(0,1) > p(0,2)) ma = 1 + if(p(0,1) < p(0,2)) ma = 2 + mi = mod(ma, 2) + 1 + + if(sp == 3) then + print*,'in sp == 3' + if(ma == 2) bant = 2 + + if(tip == 3) then + puti = p(1, mi) + if(bannedOrb(puti, mi)) return + h1 = h(1, ma) + h2 = h(2, ma) + + do i = 1, 3 + putj = p(i, ma) + if(banned(putj,puti,bant)) cycle + i1 = turn3(1,i) + i2 = turn3(2,i) + p1 = p(i1, ma) + p2 = p(i2, ma) + + ! --> --> < p2 p1 | H^tilde| h1 h2 > + ! + ! - + ! < p2 p1 | H^tilde^dag| h1 h2 > = < h1 h2 | w_ee^h + t^nh | p1 p2 > + hji = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p2, p1, h1, h2) + hij = mo_bi_ortho_tc_two_e(h1, h2, p1, p2) - mo_bi_ortho_tc_two_e(h2, h1, p1, p2) + if (hij == 0.d0) cycle + + hij = hij * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int) + hji = hji * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int) + + if(ma == 1) then + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_l(k, putj, puti) = mat_l(k, putj, puti) + coefs(k,1) * hij + mat_r(k, putj, puti) = mat_r(k, putj, puti) + coefs(k,2) * hji + enddo + else + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hij + mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hji + enddo + end if + end do + else + h1 = h(1,1) + h2 = h(1,2) + do j = 1,2 + putj = p(j, 2) + if(bannedOrb(putj, 2)) cycle + p2 = p(turn2(j), 2) + do i = 1,2 + puti = p(i, 1) + + if(banned(puti,putj,bant) .or. bannedOrb(puti,1)) cycle + p1 = p(turn2(i), 1) + + hji = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) + hij = mo_bi_ortho_tc_two_e(h1, h2, p1, p2) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int) + hji = hji * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hij + mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hji + enddo + endif + end do + end do + end if + + else + print*,'NOT in sp == 3' + if(tip == 0) then + h1 = h(1, ma) + h2 = h(2, ma) + do i=1,3 + puti = p(i, ma) + if(bannedOrb(puti,ma)) cycle + do j=i+1,4 + putj = p(j, ma) + if(bannedOrb(putj,ma)) cycle + if(banned(puti,putj,1)) cycle + + i1 = turn2d(1, i, j) + i2 = turn2d(2, i, j) + p1 = p(i1, ma) + p2 = p(i2, ma) + hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p2,p1, h1, h2) + hji = mo_bi_ortho_tc_two_e(h1, h2, p1, p2) - mo_bi_ortho_tc_two_e(h2,h1, p1, p2) + if (hij == 0.d0) cycle + + hij = hij * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int) + hji = hji * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_l(k, puti, putj) = mat_l(k, puti, putj) +coefs(k,1) * hij + mat_r(k, puti, putj) = mat_r(k, puti, putj) +coefs(k,2) * hji + enddo + end do + end do + else if(tip == 3) then + h1 = h(1, mi) + h2 = h(1, ma) + p1 = p(1, mi) + do i=1,3 + puti = p(turn3(1,i), ma) + if(bannedOrb(puti,ma)) cycle + putj = p(turn3(2,i), ma) + if(bannedOrb(putj,ma)) cycle + if(banned(puti,putj,1)) cycle + p2 = p(i, ma) + + hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) + hji = mo_bi_ortho_tc_two_e(h1, h2, p1, p2) + if (hij == 0.d0) cycle + + hij = hij * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2, N_int) + hji = hji * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2, N_int) + if (puti < putj) then + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hij + mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hji + enddo + else + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_l(k, putj, puti) = mat_l(k, putj, puti) + coefs(k,1) * hij + mat_r(k, putj, puti) = mat_r(k, putj, puti) + coefs(k,2) * hji + enddo + endif + end do + else ! tip == 4 + puti = p(1, sp) + putj = p(2, sp) + if(.not. banned(puti,putj,1)) then + p1 = p(1, mi) + p2 = p(2, mi) + h1 = h(1, mi) + h2 = h(2, mi) + hij = (mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p2,p1, h1, h2)) + hji = (mo_bi_ortho_tc_two_e(h1, h2, p1, p2) - mo_bi_ortho_tc_two_e(h2,h1, p1, p2)) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int) + hji = hji * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hij + mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hji + enddo + end if + end if + end if + end if + +end subroutine get_d2 + +! --- + +subroutine get_d1(gen, phasemask, bannedOrb, banned, mat_p, mat_m, mask, h, p, sp, coefs) + + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) + integer(bit_kind), intent(in) :: phasemask(N_int,2) + logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2) + integer(bit_kind) :: det(N_int, 2) + double precision, intent(in) :: coefs(N_states,2) + double precision, intent(inout) :: mat_p(N_states, mo_num, mo_num), mat_m(N_states, mo_num, mo_num) + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + double precision, external :: get_phase_bi + logical :: ok + + logical, allocatable :: lbanned(:,:) + integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j + integer :: hfix, pfix, h1, h2, p1, p2, ib, k, l + integer :: mm + + integer, parameter :: turn2(2) = (/2,1/) + integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) + + integer :: bant + double precision, allocatable :: hij_cache(:,:) + double precision :: hij, tmp_row_ij(N_states, mo_num), tmp_row_ij2(N_states, mo_num) + double precision, allocatable :: hji_cache(:,:) + double precision :: hji, tmp_row_ji(N_states, mo_num), tmp_row_ji2(N_states, mo_num) + + PROVIDE mo_integrals_map N_int + + allocate (lbanned(mo_num, 2)) + allocate (hij_cache(mo_num,2)) + allocate (hji_cache(mo_num,2)) + lbanned = bannedOrb + print*,'in get d1' + call debug_det(gen, N_int) + + do i=1, p(0,1) + lbanned(p(i,1), 1) = .true. + end do + do i=1, p(0,2) + lbanned(p(i,2), 2) = .true. + end do + + ma = 1 + if(p(0,2) >= 2) ma = 2 + mi = turn2(ma) + + bant = 1 + + if(sp == 3) then + print*,'in sp == 3' + !move MA + if(ma == 2) bant = 2 + puti = p(1,mi) + hfix = h(1,ma) + p1 = p(1,ma) + p2 = p(2,ma) + print*,puti, hfix,p1,p2 + if(.not. bannedOrb(puti, mi)) then +! print*,'not banned' + do mm = 1, mo_num + hji_cache(mm,1) = mo_bi_ortho_tc_two_e(p1,p2,mm,hfix) + hji_cache(mm,2) = mo_bi_ortho_tc_two_e(p2,p1,mm,hfix) + hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,p2) + hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,p1) + enddo +! call get_mo_bi_ortho_tc_two_es(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map) +! call get_mo_bi_ortho_tc_two_es(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map) + tmp_row_ij = 0d0 + tmp_row_ji = 0d0 + do putj=1, hfix-1 + if(lbanned(putj, ma)) cycle + if(banned(putj, puti,bant)) cycle + hij = hij_cache(putj,1) - hij_cache(putj,2) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + tmp_row_ij(k,putj) = tmp_row_ij(k,putj) + hij * coefs(k,2) + enddo + endif + hji = hji_cache(putj,1) - hji_cache(putj,2) + if (hji /= 0.d0) then + hji = hji * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + tmp_row_ji(k,putj) = tmp_row_ji(k,putj) + hji * coefs(k,1) + enddo + endif + end do + do putj=hfix+1, mo_num + if(lbanned(putj, ma)) cycle + if(banned(putj, puti,bant)) cycle + hij = hij_cache(putj,2) - hij_cache(putj,1) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + tmp_row_ij(k,putj) = tmp_row_ij(k,putj) + hij * coefs(k,2) + enddo + endif + hji = hji_cache(putj,2) - hji_cache(putj,1) + if (hji /= 0.d0) then + hji = hji * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + tmp_row_ji(k,putj) = tmp_row_ji(k,putj) + hji * coefs(k,1) + enddo + endif + end do + + if(ma == 1) then + mat_p(1:N_states,1:mo_num,puti) = mat_p(1:N_states,1:mo_num,puti) + tmp_row_ij(1:N_states,1:mo_num) + mat_m(1:N_states,1:mo_num,puti) = mat_m(1:N_states,1:mo_num,puti) + tmp_row_ji(1:N_states,1:mo_num) + else + do l=1,mo_num + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_p(k,puti,l) = mat_p(k,puti,l) + tmp_row_ij(k,l) + mat_m(k,puti,l) = mat_m(k,puti,l) + tmp_row_ji(k,l) + enddo + enddo + end if + end if + + !MOVE MI + pfix = p(1,mi) + tmp_row_ij = 0d0 + tmp_row_ij2 = 0d0 + tmp_row_ji = 0d0 + tmp_row_ji2 = 0d0 +! call get_mo_bi_ortho_tc_two_es(hfix,pfix,p1,mo_num,hij_cache(1,1),mo_integrals_map) +! call get_mo_bi_ortho_tc_two_es(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map) + do mm = 1, mo_num + hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,pfix,p1) + hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,pfix,p2) + hji_cache(mm,1) = mo_bi_ortho_tc_two_e(pfix,p1,mm,hfix) + hji_cache(mm,2) = mo_bi_ortho_tc_two_e(pfix,p2,mm,hfix) + enddo + putj = p1 + do puti = 1, mo_num !HOT + + if(lbanned(puti,mi)) cycle + !p1 fixed + putj = p1 + if(.not. banned(putj,puti,bant)) then + hij = hij_cache(puti,2) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + tmp_row_ij(k,puti) = tmp_row_ij(k,puti) + hij * coefs(k,2) + enddo + endif + hji = hji_cache(puti,2) + if (hji /= 0.d0) then + hji = hji * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + tmp_row_ji(k,puti) = tmp_row_ji(k,puti) + hji * coefs(k,1) + enddo + endif + endif + + putj = p2 + if(.not. banned(putj,puti,bant)) then + hij = hij_cache(puti,1) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int) + do k=1,N_states + tmp_row_ij2(k,puti) = tmp_row_ij2(k,puti) + hij * coefs(k,2) + enddo + endif + hji = hji_cache(puti,1) + if (hji /= 0.d0) then + hji = hji * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int) + do k=1,N_states + tmp_row_ji2(k,puti) = tmp_row_ji2(k,puti) + hji * coefs(k,1) + enddo + endif + endif + + enddo + + if(mi == 1) then + mat_p(:,:,p1) = mat_p(:,:,p1) + tmp_row_ij(:,:) + mat_p(:,:,p2) = mat_p(:,:,p2) + tmp_row_ij2(:,:) + mat_m(:,:,p1) = mat_m(:,:,p1) + tmp_row_ji(:,:) + mat_m(:,:,p2) = mat_m(:,:,p2) + tmp_row_ji2(:,:) + else + do l=1,mo_num + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_p(k,p1,l) = mat_p(k,p1,l) + tmp_row_ij(k,l) + mat_p(k,p2,l) = mat_p(k,p2,l) + tmp_row_ij2(k,l) + mat_m(k,p1,l) = mat_m(k,p1,l) + tmp_row_ji(k,l) + mat_m(k,p2,l) = mat_m(k,p2,l) + tmp_row_ji2(k,l) + enddo + enddo + end if + + else ! sp /= 3 + print*,'not in sp == 3' + + if(p(0,ma) == 3) then + do i=1,3 + hfix = h(1,ma) + puti = p(i, ma) + p1 = p(turn3(1,i), ma) + p2 = p(turn3(2,i), ma) +! call get_mo_bi_ortho_tc_two_es(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map) +! call get_mo_bi_ortho_tc_two_es(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map) + do mm = 1, mo_num + hji_cache(mm,1) = mo_bi_ortho_tc_two_e(p1,p2,mm,hfix) + hji_cache(mm,2) = mo_bi_ortho_tc_two_e(p2,p1,mm,hfix) + hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,p2) + hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,p1) + enddo + tmp_row_ij = 0d0 + tmp_row_ji = 0d0 + do putj=1,hfix-1 + if(banned(putj,puti,1)) cycle + if(lbanned(putj,ma)) cycle + hij = hij_cache(putj,1) - hij_cache(putj,2) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int) + tmp_row_ij(:,putj) = tmp_row_ij(:,putj) + hij * coefs(:,1) + endif + hji = hji_cache(putj,1) - hji_cache(putj,2) + if (hji /= 0.d0) then + hji = hji * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int) + tmp_row_ji(:,putj) = tmp_row_ji(:,putj) + hji * coefs(:,2) + endif + end do + do putj=hfix+1,mo_num + if(banned(putj,puti,1)) cycle + if(lbanned(putj,ma)) cycle + hij = hij_cache(putj,2) - hij_cache(putj,1) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int) + tmp_row_ij(:,putj) = tmp_row_ij(:,putj) + hij * coefs(:,1) + endif + hji = hji_cache(putj,2) - hji_cache(putj,1) + if (hji /= 0.d0) then + hji = hji * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int) + tmp_row_ji(:,putj) = tmp_row_ji(:,putj) + hji * coefs(:,2) + endif + end do + + mat_p(:, :puti-1, puti) = mat_p(:, :puti-1, puti) + tmp_row_ij(:,:puti-1) + mat_m(:, :puti-1, puti) = mat_m(:, :puti-1, puti) + tmp_row_ji(:,:puti-1) + do l=puti,mo_num + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_p(k, puti, l) = mat_p(k, puti,l) + tmp_row_ij(k,l) + mat_m(k, puti, l) = mat_m(k, puti,l) + tmp_row_ji(k,l) + enddo + enddo + end do + else + hfix = h(1,mi) + pfix = p(1,mi) + p1 = p(1,ma) + p2 = p(2,ma) + tmp_row_ij = 0d0 + tmp_row_ij2 = 0d0 + tmp_row_ji = 0d0 + tmp_row_ji2 = 0d0 +! call get_mo_bi_ortho_tc_two_es(hfix,p1,pfix,mo_num,hij_cache(1,1),mo_integrals_map) +! call get_mo_bi_ortho_tc_two_es(hfix,p2,pfix,mo_num,hij_cache(1,2),mo_integrals_map) + do mm = 1, mo_num + hji_cache(mm,1) = mo_bi_ortho_tc_two_e(p1,pfix,mm,hfix) + hji_cache(mm,2) = mo_bi_ortho_tc_two_e(p2,pfix,mm,hfix) + hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,pfix) + hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,pfix) + enddo + putj = p2 + do puti=1,mo_num + if(lbanned(puti,ma)) cycle + putj = p2 + if(.not. banned(puti,putj,1)) then + hij = hij_cache(puti,1) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + tmp_row_ij(k,puti) = tmp_row_ij(k,puti) + hij * coefs(k,1) + enddo + endif + hji = hji_cache(puti,1) + if (hji /= 0.d0) then + hji = hji * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + tmp_row_ji(k,puti) = tmp_row_ji(k,puti) + hji * coefs(k,2) + enddo + endif + end if + + putj = p1 + if(.not. banned(puti,putj,1)) then + hij = hij_cache(puti,2) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int) + do k=1,N_states + tmp_row_ij2(k,puti) = tmp_row_ij2(k,puti) + hij * coefs(k,1) + enddo + endif + hji = hji_cache(puti,2) + if (hji /= 0.d0) then + hji = hji * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int) + do k=1,N_states + tmp_row_ji2(k,puti) = tmp_row_ji2(k,puti) + hji * coefs(k,2) + enddo + endif + end if + end do + mat_p(:,:p2-1,p2) = mat_p(:,:p2-1,p2) + tmp_row_ij(:,:p2-1) + mat_m(:,:p2-1,p2) = mat_m(:,:p2-1,p2) + tmp_row_ji(:,:p2-1) + do l=p2,mo_num + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_p(k,p2,l) = mat_p(k,p2,l) + tmp_row_ij(k,l) + mat_m(k,p2,l) = mat_m(k,p2,l) + tmp_row_ji(k,l) + enddo + enddo + mat_p(:,:p1-1,p1) = mat_p(:,:p1-1,p1) + tmp_row_ij2(:,:p1-1) + mat_m(:,:p1-1,p1) = mat_m(:,:p1-1,p1) + tmp_row_ji2(:,:p1-1) + do l=p1,mo_num + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_p(k,p1,l) = mat_p(k,p1,l) + tmp_row_ij2(k,l) + mat_m(k,p1,l) = mat_m(k,p1,l) + tmp_row_ji2(k,l) + enddo + enddo + end if + end if + deallocate(lbanned,hij_cache) + + !! MONO + if(sp == 3) then + s1 = 1 + s2 = 2 + else + s1 = sp + s2 = sp + end if + + do i1 = 1, p(0,s1) + ib = 1 + if(s1 == s2) ib = i1+1 + do i2 = ib, p(0,s2) + p1 = p(i1,s1) + p2 = p(i2,s2) + 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) + !!!! GUESS ON THE ORDER OF DETS + print*,'compute hij' +! hij = 0.d0 +! hji = 0.d0 + call htilde_mu_mat_opt_bi_ortho_no_3e(gen,det,N_int, hji) + call htilde_mu_mat_opt_bi_ortho_no_3e(det,gen,N_int, hij) + !DIR$ LOOP COUNT AVG(4) + do k = 1, N_states + mat_p(k, p1, p2) = mat_p(k, p1, p2) + coefs(k,1) * hij + mat_m(k, p1, p2) = mat_m(k, p1, p2) + coefs(k,2) * hji + enddo + enddo + enddo + +end subroutine get_d1 + +! --- + +subroutine get_d0(gen, phasemask, bannedOrb, banned, mat_p, mat_m, mask, h, p, sp, coefs) + + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) + integer(bit_kind), intent(in) :: phasemask(N_int,2) + logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2) + integer(bit_kind) :: det(N_int, 2) + double precision, intent(in) :: coefs(N_states,2) + double precision, intent(inout) :: mat_m(N_states, mo_num, mo_num) + double precision, intent(inout) :: mat_p(N_states, mo_num, mo_num) + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + + integer :: i, j, k, s, h1, h2, p1, p2, puti, putj, mm + double precision :: hij, phase, hji + double precision, external :: get_phase_bi + logical :: ok + + integer, parameter :: bant=1 + double precision, allocatable :: hij_cache1(:), hij_cache2(:) + allocate (hij_cache1(mo_num),hij_cache2(mo_num)) + double precision, allocatable :: hji_cache1(:), hji_cache2(:) + allocate (hji_cache1(mo_num),hji_cache2(mo_num)) + + print*,'in get d0' +! call debug_det(gen, N_int) + + if(sp == 3) then ! AB + h1 = p(1,1) + h2 = p(1,2) +! print*,'in AB' + do p1=1, mo_num + if(bannedOrb(p1, 1)) cycle +! call get_mo_bi_ortho_tc_two_es(p1,h2,h1,mo_num,hij_cache1,mo_integrals_map) + do mm =1, mo_num + hji_cache1(mm) = mo_bi_ortho_tc_two_e(mm,p1,h2,h1) + hji_cache1(mm) = mo_bi_ortho_tc_two_e(h2,h1,mm,p1) + enddo + do p2=1, mo_num + if(bannedOrb(p2,2)) cycle + if(banned(p1, p2, bant)) cycle ! rentable? + if(p1 == h1 .or. p2 == h2) then +! print*,'in p1 == h1 or p2 == h2' + call apply_particles(mask, 1,p1,2,p2, det, ok, N_int) +! call i_h_j(gen, det, N_int, hij) + !!! GUESS ON THE ORDER + call htilde_mu_mat_opt_bi_ortho_no_3e(det,gen,N_int, hji) + call htilde_mu_mat_opt_bi_ortho_no_3e(gen,det,N_int, hij) + else +! print*,'ELSE ' + phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int) + hij = hij_cache1(p2) * phase + hji = hji_cache1(p2) * phase + end if + if (hij == 0.d0) cycle + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_p(k, p1, p2) = mat_p(k, p1, p2) + coefs(k,1) * hij ! HOTSPOT + mat_m(k, p1, p2) = mat_m(k, p1, p2) + coefs(k,2) * hji ! HOTSPOT + enddo + end do + end do + + else ! AA BB +! print*, 'in AA BB' + p1 = p(1,sp) + p2 = p(2,sp) + do puti=1, mo_num + if(bannedOrb(puti, sp)) cycle + do mm = 1, mo_num + hij_cache1(mm) = mo_bi_ortho_tc_two_e(p2,p1,mm,puti) + hij_cache2(mm) = mo_bi_ortho_tc_two_e(p1,p2,mm,puti) + hji_cache1(mm) = mo_bi_ortho_tc_two_e(mm,puti,p2,p1) + hji_cache2(mm) = mo_bi_ortho_tc_two_e(mm,puti,p1,p2) + enddo +! call get_mo_bi_ortho_tc_two_es(puti,p2,p1,mo_num,hij_cache1,mo_integrals_map) +! call get_mo_bi_ortho_tc_two_es(puti,p1,p2,mo_num,hij_cache2,mo_integrals_map) + do putj=puti+1, mo_num + if(bannedOrb(putj, sp)) cycle + if(banned(puti, putj, bant)) cycle ! rentable? + if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then + call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int) +! call i_h_j(gen, det, N_int, hij) + !!! GUESS + call htilde_mu_mat_opt_bi_ortho_no_3e(gen,det,N_int, hij) + call htilde_mu_mat_opt_bi_ortho_no_3e(det,gen,N_int, hji) + if (hij == 0.d0.or.hji == 0.d0) cycle + else + hji = (mo_bi_ortho_tc_two_e(p1, p2, puti, putj) - mo_bi_ortho_tc_two_e(p2, p1, puti, putj)) + hij = (mo_bi_ortho_tc_two_e(puti, putj, p1, p2) - mo_bi_ortho_tc_two_e(puti, putj, p2, p1)) + if (hij == 0.d0.or.hji==0.d0) cycle + hij = hij * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int) + hji = hji * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int) + end if + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_p(k, puti, putj) = mat_p(k, puti, putj) + coefs(k,1) * hij + mat_m(k, puti, putj) = mat_m(k, puti, putj) + coefs(k,2) * hji + enddo + end do + end do + end if + +! deallocate(hij_cache1,hij_cache2) +! deallocate(hji_cache1,hji_cache2) + +end subroutine get_d0 + +! --- + +! ___________________________________________________________________________________________________________________________________________________ +! ___________________________________________________________________________________________________________________________________________________ + +!subroutine get_pm2(gen, phasemask, bannedOrb, banned, mat_p, mat_m, mask, h, p, sp, coefs) +! +! use bitmasks +! +! implicit none +! +! integer, intent(in) :: h(0:2,2), p(0:4,2), sp +! integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2), phasemask(N_int,2) +! logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2) +! double precision, intent(in) :: coefs(N_states) +! double precision, intent(inout) :: mat_p(N_states, mo_num, mo_num), mat_m(N_states, mo_num, mo_num) +! +! integer, parameter :: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/)) +! integer, parameter :: turn2(2) = (/2, 1/) +! integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) +! +! integer :: i, j, k, tip, ma, mi, puti, putj +! integer :: h1, h2, p1, p2, i1, i2 +! integer :: bant +! double precision :: hij_p, hij_m, phase +! +! double precision, external :: get_phase_bi +! double precision, external :: get_mo_bi_ortho_tc_two_e_tc_int, get_mo_bi_ortho_tc_two_e_tcdag_int +! +! PROVIDE mo_integrals_tc_int_map mo_integrals_tcdag_int_map +! +! bant = 1 +! +! tip = p(0,1) * p(0,2) +! +! ma = sp +! if(p(0,1) > p(0,2)) ma = 1 +! if(p(0,1) < p(0,2)) ma = 2 +! mi = mod(ma, 2) + 1 +! +! if(sp == 3) then +! if(ma == 2) bant = 2 +! if(tip == 3) then +! puti = p(1, mi) +! if(bannedOrb(puti, mi)) return +! h1 = h(1, ma) +! h2 = h(2, ma) +! +! do i = 1, 3 +! putj = p(i, ma) +! if(banned(putj,puti,bant)) cycle +! i1 = turn3(1,i) +! i2 = turn3(2,i) +! p1 = p(i1, ma) +! p2 = p(i2, ma) +! +! hij_p = get_mo_bi_ortho_tc_two_e_tc_int (p1, p2, h1, h2, mo_integrals_tc_int_map ) & +! - get_mo_bi_ortho_tc_two_e_tc_int (p2, p1, h1, h2, mo_integrals_tc_int_map ) +! hij_m = get_mo_bi_ortho_tc_two_e_tcdag_int(p1, p2, h1, h2, mo_integrals_tcdag_int_map) & +! - get_mo_bi_ortho_tc_two_e_tcdag_int(p2, p1, h1, h2, mo_integrals_tcdag_int_map) +! +! if( (hij_p.eq.0.d0) .and. (hij_m.eq.0.d0) ) cycle +! +! hij_p = hij_p * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int) +! hij_m = hij_m * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int) +! +! if(ma == 1) then +! !DIR$ LOOP COUNT AVG(4) +! do k = 1, N_states +! mat_p(k, putj, puti) = mat_p(k, putj, puti) + coefs(k) * hij_p +! mat_m(k, putj, puti) = mat_m(k, putj, puti) + coefs(k) * hij_m +! enddo +! else +! !DIR$ LOOP COUNT AVG(4) +! do k = 1, N_states +! mat_p(k, puti, putj) = mat_p(k, puti, putj) + coefs(k) * hij_p +! mat_m(k, puti, putj) = mat_m(k, puti, putj) + coefs(k) * hij_m +! enddo +! end if +! end do +! +! else +! +! h1 = h(1,1) +! h2 = h(1,2) +! do j = 1,2 +! putj = p(j, 2) +! if(bannedOrb(putj, 2)) cycle +! p2 = p(turn2(j), 2) +! do i = 1,2 +! puti = p(i, 1) +! +! if(banned(puti,putj,bant) .or. bannedOrb(puti,1)) cycle +! p1 = p(turn2(i), 1) +! +! hij_p = get_mo_bi_ortho_tc_two_e_tc_int (p1, p2, h1, h2, mo_integrals_tc_int_map ) +! hij_m = get_mo_bi_ortho_tc_two_e_tcdag_int(p1, p2, h1, h2, mo_integrals_tcdag_int_map) +! +! if( (hij_p.ne.0.d0) .and. (hij_m.ne.0.d0) ) then +! hij_p = hij_p * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int) +! hij_m = hij_m * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int) +! !DIR$ LOOP COUNT AVG(4) +! do k = 1, N_states +! mat_p(k, puti, putj) = mat_p(k, puti, putj) + coefs(k) * hij_p +! mat_m(k, puti, putj) = mat_m(k, puti, putj) + coefs(k) * hij_m +! enddo +! endif +! end do +! end do +! end if +! +! else +! if(tip == 0) then +! h1 = h(1, ma) +! h2 = h(2, ma) +! do i=1,3 +! puti = p(i, ma) +! if(bannedOrb(puti,ma)) cycle +! do j=i+1,4 +! putj = p(j, ma) +! if(bannedOrb(putj,ma)) cycle +! if(banned(puti,putj,1)) cycle +! +! i1 = turn2d(1, i, j) +! i2 = turn2d(2, i, j) +! p1 = p(i1, ma) +! p2 = p(i2, ma) +! +! hij_p = get_mo_bi_ortho_tc_two_e_tc_int (p1, p2, h1, h2, mo_integrals_tc_int_map ) & +! - get_mo_bi_ortho_tc_two_e_tc_int (p2, p1, h1, h2, mo_integrals_tc_int_map ) +! hij_m = get_mo_bi_ortho_tc_two_e_tcdag_int(p1, p2, h1, h2, mo_integrals_tcdag_int_map) & +! - get_mo_bi_ortho_tc_two_e_tcdag_int(p2, p1, h1, h2, mo_integrals_tcdag_int_map) +! +! if( (hij_p.eq.0.d0) .and. (hij_m.eq.0.d0) ) cycle +! +! hij_p = hij_p * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int) +! hij_m = hij_m * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int) +! +! !DIR$ LOOP COUNT AVG(4) +! do k=1,N_states +! mat_p(k, puti, putj) = mat_p(k, puti, putj) + coefs(k) * hij_p +! mat_m(k, puti, putj) = mat_m(k, puti, putj) + coefs(k) * hij_m +! enddo +! end do +! end do +! +! else if(tip == 3) then +! h1 = h(1, mi) +! h2 = h(1, ma) +! p1 = p(1, mi) +! do i=1,3 +! puti = p(turn3(1,i), ma) +! if(bannedOrb(puti,ma)) cycle +! putj = p(turn3(2,i), ma) +! if(bannedOrb(putj,ma)) cycle +! if(banned(puti,putj,1)) cycle +! p2 = p(i, ma) +! +! hij_p = get_mo_bi_ortho_tc_two_e_tc_int (p1, p2, h1, h2, mo_integrals_tc_int_map ) +! hij_m = get_mo_bi_ortho_tc_two_e_tcdag_int(p1, p2, h1, h2, mo_integrals_tcdag_int_map) +! +! if( (hij_p.eq.0.d0) .and. (hij_m.eq.0.d0) ) cycle +! +! hij_p = hij_p * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2, N_int) +! hij_m = hij_m * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2, N_int) +! if (puti < putj) then +! !DIR$ LOOP COUNT AVG(4) +! do k=1,N_states +! mat_p(k, puti, putj) = mat_p(k, puti, putj) + coefs(k) * hij_p +! mat_m(k, puti, putj) = mat_m(k, puti, putj) + coefs(k) * hij_m +! enddo +! else +! !DIR$ LOOP COUNT AVG(4) +! do k=1,N_states +! mat_p(k, putj, puti) = mat_p(k, putj, puti) + coefs(k) * hij_p +! mat_m(k, putj, puti) = mat_m(k, putj, puti) + coefs(k) * hij_m +! enddo +! endif +! end do +! else ! tip == 4 +! puti = p(1, sp) +! putj = p(2, sp) +! if(.not. banned(puti,putj,1)) then +! p1 = p(1, mi) +! p2 = p(2, mi) +! h1 = h(1, mi) +! h2 = h(2, mi) +! +! hij_p = get_mo_bi_ortho_tc_two_e_tc_int (p1, p2, h1, h2, mo_integrals_tc_int_map ) & +! - get_mo_bi_ortho_tc_two_e_tc_int (p2, p1, h1, h2, mo_integrals_tc_int_map ) +! hij_m = get_mo_bi_ortho_tc_two_e_tcdag_int(p1, p2, h1, h2, mo_integrals_tcdag_int_map) & +! - get_mo_bi_ortho_tc_two_e_tcdag_int(p2, p1, h1, h2, mo_integrals_tcdag_int_map) +! +! if( (hij_p.ne.0.d0) .and. (hij_m.ne.0.d0) ) then +! hij_p = hij_p * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int) +! hij_m = hij_m * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int) +! !DIR$ LOOP COUNT AVG(4) +! do k=1,N_states +! mat_p(k, puti, putj) = mat_p(k, puti, putj) + coefs(k) * hij_p +! mat_m(k, puti, putj) = mat_m(k, puti, putj) + coefs(k) * hij_m +! enddo +! end if +! end if +! end if +! end if +! +!end subroutine get_pm2 +! ___________________________________________________________________________________________________________________________________________________ +! ___________________________________________________________________________________________________________________________________________________ +! ___________________________________________________________________________________________________________________________________________________ + + +! ___________________________________________________________________________________________________________________________________________________ +! ___________________________________________________________________________________________________________________________________________________ + +!subroutine get_pm1(gen, phasemask, bannedOrb, banned, mat_p, mat_m, mask, h, p, sp, coefs) +! +! use bitmasks +! +! implicit none +! +! integer(bit_kind) :: det(N_int, 2) +! integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) +! integer(bit_kind), intent(in) :: phasemask(N_int,2) +! logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2) +! double precision, intent(in) :: coefs(N_states) +! integer, intent(in) :: h(0:2,2), p(0:4,2), sp +! double precision, intent(inout) :: mat_p(N_states, mo_num, mo_num), mat_m(N_states, mo_num, mo_num) +! +! double precision, external :: get_phase_bi +! double precision, external :: get_mo_bi_ortho_tc_two_e_tc_int, get_mo_bi_ortho_tc_two_e_tcdag_int +! +! logical :: ok +! logical, allocatable :: lbanned(:,:) +! integer :: bant +! integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j +! integer :: hfix, pfix, h1, h2, p1, p2, ib, k, l +! double precision :: tmp_row_ij_p (N_states, mo_num), tmp_row_ij_m (N_states, mo_num) +! double precision :: hij_p, hij_m, tmp_row_ij2_p(N_states, mo_num), tmp_row_ij2_m(N_states, mo_num) +! double precision, allocatable :: hijp_cache(:,:), hijm_cache(:,:) +! +! integer, parameter :: turn2(2) = (/2,1/) +! integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) +! +! PROVIDE mo_integrals_tc_int_map mo_integrals_tcdag_int_map +! +! allocate( lbanned(mo_num, 2) ) +! allocate( hijp_cache(mo_num,2), hijm_cache(mo_num,2) ) +! lbanned = bannedOrb +! +! do i=1, p(0,1) +! lbanned(p(i,1), 1) = .true. +! end do +! do i=1, p(0,2) +! lbanned(p(i,2), 2) = .true. +! end do +! +! ma = 1 +! if(p(0,2) >= 2) ma = 2 +! mi = turn2(ma) +! +! bant = 1 +! +! if(sp == 3) then +! !move MA +! if(ma == 2) bant = 2 +! puti = p(1,mi) +! hfix = h(1,ma) +! p1 = p(1,ma) +! p2 = p(2,ma) +! if(.not. bannedOrb(puti, mi)) then +! +! call get_mo_bi_ortho_tc_two_es_tc_int (hfix, p1, p2, mo_num, hijp_cache(1,1), mo_integrals_tc_int_map ) +! call get_mo_bi_ortho_tc_two_es_tc_int (hfix, p2, p1, mo_num, hijp_cache(1,2), mo_integrals_tc_int_map ) +! call get_mo_bi_ortho_tc_two_es_tcdag_int(hfix, p1, p2, mo_num, hijm_cache(1,1), mo_integrals_tcdag_int_map) +! call get_mo_bi_ortho_tc_two_es_tcdag_int(hfix, p2, p1, mo_num, hijm_cache(1,2), mo_integrals_tcdag_int_map) +! +! tmp_row_ij_p = 0d0 +! tmp_row_ij_m = 0d0 +! do putj=1, hfix-1 +! if(lbanned(putj, ma)) cycle +! if(banned(putj, puti,bant)) cycle +! +! hij_p = hijp_cache(putj,1) - hijp_cache(putj,2) +! hij_m = hijm_cache(putj,1) - hijm_cache(putj,2) +! +! if( (hij_p.ne.0.d0) .and. (hij_m.ne.0.d0) ) then +! hij_p = hij_p * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int) +! hij_m = hij_m * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int) +! !DIR$ LOOP COUNT AVG(4) +! do k=1,N_states +! tmp_row_ij_p(k,putj) = tmp_row_ij_p(k,putj) + hij_p * coefs(k) +! tmp_row_ij_m(k,putj) = tmp_row_ij_m(k,putj) + hij_m * coefs(k) +! enddo +! endif +! end do +! do putj=hfix+1, mo_num +! if(lbanned(putj, ma)) cycle +! if(banned(putj, puti,bant)) cycle +! +! hij_p = hijp_cache(putj,2) - hijp_cache(putj,1) +! hij_m = hijm_cache(putj,2) - hijm_cache(putj,1) +! +! if( (hij_p.ne.0.d0) .and. (hij_m.ne.0.d0) ) then +! hij_p = hij_p * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int) +! hij_m = hij_m * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int) +! !DIR$ LOOP COUNT AVG(4) +! do k=1,N_states +! tmp_row_ij_p(k,putj) = tmp_row_ij_p(k,putj) + hij_p * coefs(k) +! tmp_row_ij_m(k,putj) = tmp_row_ij_m(k,putj) + hij_m * coefs(k) +! enddo +! endif +! end do +! +! if(ma == 1) then +! mat_p(1:N_states,1:mo_num,puti) = mat_p(1:N_states,1:mo_num,puti) + tmp_row_ij_p(1:N_states,1:mo_num) +! mat_m(1:N_states,1:mo_num,puti) = mat_m(1:N_states,1:mo_num,puti) + tmp_row_ij_m(1:N_states,1:mo_num) +! else +! do l=1,mo_num +! !DIR$ LOOP COUNT AVG(4) +! do k=1,N_states +! mat_p(k,puti,l) = mat_p(k,puti,l) + tmp_row_ij_p(k,l) +! mat_m(k,puti,l) = mat_m(k,puti,l) + tmp_row_ij_m(k,l) +! enddo +! enddo +! end if +! end if +! +! !MOVE MI +! pfix = p(1,mi) +! tmp_row_ij_p = 0d0 +! tmp_row_ij_m = 0d0 +! tmp_row_ij2_p = 0d0 +! tmp_row_ij2_m = 0d0 +! +! call get_mo_bi_ortho_tc_two_es_tc_int (hfix, pfix, p1, mo_num, hijp_cache(1,1), mo_integrals_tc_int_map ) +! call get_mo_bi_ortho_tc_two_es_tc_int (hfix, pfix, p2, mo_num, hijp_cache(1,2), mo_integrals_tc_int_map ) +! call get_mo_bi_ortho_tc_two_es_tcdag_int(hfix, pfix, p1, mo_num, hijm_cache(1,1), mo_integrals_tcdag_int_map) +! call get_mo_bi_ortho_tc_two_es_tcdag_int(hfix, pfix, p2, mo_num, hijm_cache(1,2), mo_integrals_tcdag_int_map) +! +! putj = p1 +! do puti=1,mo_num !HOT +! if(lbanned(puti,mi)) cycle +! !p1 fixed +! putj = p1 +! if(.not. banned(putj,puti,bant)) then +! +! hij_p = hijp_cache(puti,2) +! hij_m = hijm_cache(puti,2) +! +! if( (hij_p.ne.0.d0) .and. (hij_m.ne.0.d0) ) then +! hij_p = hij_p * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int) +! hij_m = hij_m * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int) +! !DIR$ LOOP COUNT AVG(4) +! do k=1,N_states +! tmp_row_ij_p(k,puti) = tmp_row_ij_p(k,puti) + hij_p * coefs(k) +! tmp_row_ij_m(k,puti) = tmp_row_ij_m(k,puti) + hij_m * coefs(k) +! enddo +! endif +! end if +! +! putj = p2 +! if(.not. banned(putj,puti,bant)) then +! +! hij_p = hijp_cache(puti,1) +! hij_m = hijm_cache(puti,1) +! +! if( (hij_p.ne.0.d0) .and. (hij_m.ne.0.d0) ) then +! hij_p = hij_p * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int) +! hij_m = hij_m * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int) +! do k=1,N_states +! tmp_row_ij2_p(k,puti) = tmp_row_ij2_p(k,puti) + hij_p * coefs(k) +! tmp_row_ij2_m(k,puti) = tmp_row_ij2_m(k,puti) + hij_m * coefs(k) +! enddo +! endif +! end if +! end do +! +! if(mi == 1) then +! mat_p(:,:,p1) = mat_p(:,:,p1) + tmp_row_ij_p (:,:) +! mat_p(:,:,p2) = mat_p(:,:,p2) + tmp_row_ij2_p(:,:) +! mat_m(:,:,p1) = mat_m(:,:,p1) + tmp_row_ij_m (:,:) +! mat_m(:,:,p2) = mat_m(:,:,p2) + tmp_row_ij2_m(:,:) +! else +! do l=1,mo_num +! !DIR$ LOOP COUNT AVG(4) +! do k=1,N_states +! mat_p(k,p1,l) = mat_p(k,p1,l) + tmp_row_ij_p (k,l) +! mat_p(k,p2,l) = mat_p(k,p2,l) + tmp_row_ij2_p(k,l) +! mat_m(k,p1,l) = mat_m(k,p1,l) + tmp_row_ij_m (k,l) +! mat_m(k,p2,l) = mat_m(k,p2,l) + tmp_row_ij2_m(k,l) +! enddo +! enddo +! end if +! +! else ! sp /= 3 +! +! if(p(0,ma) == 3) then +! do i=1,3 +! hfix = h(1,ma) +! puti = p(i, ma) +! p1 = p(turn3(1,i), ma) +! p2 = p(turn3(2,i), ma) +! +! call get_mo_bi_ortho_tc_two_es_tc_int (hfix, p1, p2, mo_num, hijp_cache(1,1), mo_integrals_tc_int_map ) +! call get_mo_bi_ortho_tc_two_es_tc_int (hfix, p2, p1, mo_num, hijp_cache(1,2), mo_integrals_tc_int_map ) +! call get_mo_bi_ortho_tc_two_es_tcdag_int(hfix, p1, p2, mo_num, hijm_cache(1,1), mo_integrals_tcdag_int_map) +! call get_mo_bi_ortho_tc_two_es_tcdag_int(hfix, p2, p1, mo_num, hijm_cache(1,2), mo_integrals_tcdag_int_map) +! +! tmp_row_ij_p = 0d0 +! tmp_row_ij_m = 0d0 +! do putj=1,hfix-1 +! if(banned(putj,puti,1)) cycle +! if(lbanned(putj,ma)) cycle +! +! hij_p = hijp_cache(putj,1) - hijp_cache(putj,2) +! hij_m = hijm_cache(putj,1) - hijm_cache(putj,2) +! +! if( (hij_p.ne.0.d0) .and. (hij_m.ne.0.d0) ) then +! hij_p = hij_p * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int) +! hij_m = hij_m * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int) +! tmp_row_ij_p(:,putj) = tmp_row_ij_p(:,putj) + hij_p * coefs(:) +! tmp_row_ij_m(:,putj) = tmp_row_ij_m(:,putj) + hij_m * coefs(:) +! endif +! end do +! do putj=hfix+1,mo_num +! if(banned(putj,puti,1)) cycle +! if(lbanned(putj,ma)) cycle +! +! hij_p = hijp_cache(putj,2) - hijp_cache(putj,1) +! hij_m = hijm_cache(putj,2) - hijm_cache(putj,1) +! +! if( (hij_p.ne.0.d0) .and. (hij_m.ne.0.d0) ) then +! hij_p = hij_p * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int) +! hij_m = hij_m * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int) +! tmp_row_ij_p(:,putj) = tmp_row_ij_p(:,putj) + hij_p * coefs(:) +! tmp_row_ij_m(:,putj) = tmp_row_ij_m(:,putj) + hij_m * coefs(:) +! endif +! end do +! +! mat_p(:, :puti-1, puti) = mat_p(:, :puti-1, puti) + tmp_row_ij_p(:,:puti-1) +! mat_m(:, :puti-1, puti) = mat_m(:, :puti-1, puti) + tmp_row_ij_m(:,:puti-1) +! do l=puti,mo_num +! !DIR$ LOOP COUNT AVG(4) +! do k=1,N_states +! mat_p(k, puti, l) = mat_p(k, puti,l) + tmp_row_ij_p(k,l) +! mat_m(k, puti, l) = mat_m(k, puti,l) + tmp_row_ij_m(k,l) +! enddo +! enddo +! end do +! else +! hfix = h(1,mi) +! pfix = p(1,mi) +! p1 = p(1,ma) +! p2 = p(2,ma) +! tmp_row_ij_p = 0d0 +! tmp_row_ij_m = 0d0 +! tmp_row_ij2_p = 0d0 +! tmp_row_ij2_m = 0d0 +! +! call get_mo_bi_ortho_tc_two_es_tc_int (hfix, p1, pfix, mo_num, hijp_cache(1,1), mo_integrals_tc_int_map ) +! call get_mo_bi_ortho_tc_two_es_tc_int (hfix, p2, pfix, mo_num, hijp_cache(1,2), mo_integrals_tc_int_map ) +! call get_mo_bi_ortho_tc_two_es_tcdag_int(hfix, p1, pfix, mo_num, hijp_cache(1,1), mo_integrals_tcdag_int_map) +! call get_mo_bi_ortho_tc_two_es_tcdag_int(hfix, p2, pfix, mo_num, hijp_cache(1,2), mo_integrals_tcdag_int_map) +! +! putj = p2 +! do puti=1,mo_num +! if(lbanned(puti,ma)) cycle +! putj = p2 +! if(.not. banned(puti,putj,1)) then +! +! hij_p = hijp_cache(puti,1) +! hij_m = hijm_cache(puti,1) +! +! if( (hij_p.ne.0.d0) .and. (hij_m.ne.0.d0) ) then +! hij_p = hij_p * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int) +! hij_m = hij_m * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int) +! !DIR$ LOOP COUNT AVG(4) +! do k=1,N_states +! tmp_row_ij_p(k,puti) = tmp_row_ij_p(k,puti) + hij_p * coefs(k) +! tmp_row_ij_m(k,puti) = tmp_row_ij_m(k,puti) + hij_m * coefs(k) +! enddo +! endif +! end if +! +! putj = p1 +! if(.not. banned(puti,putj,1)) then +! hij_p = hijp_cache(puti,2) +! hij_m = hijm_cache(puti,2) +! if( (hij_p.ne.0.d0) .and. (hij_m.ne.0.d0) ) then +! hij_p = hij_p * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int) +! hij_m = hij_m * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int) +! do k=1,N_states +! tmp_row_ij2_p(k,puti) = tmp_row_ij2_p(k,puti) + hij_p * coefs(k) +! tmp_row_ij2_m(k,puti) = tmp_row_ij2_m(k,puti) + hij_m * coefs(k) +! enddo +! endif +! end if +! end do +! mat_p(:,:p2-1,p2) = mat_p(:,:p2-1,p2) + tmp_row_ij_p(:,:p2-1) +! mat_m(:,:p2-1,p2) = mat_m(:,:p2-1,p2) + tmp_row_ij_m(:,:p2-1) +! do l=p2,mo_num +! !DIR$ LOOP COUNT AVG(4) +! do k=1,N_states +! mat_p(k,p2,l) = mat_p(k,p2,l) + tmp_row_ij_p(k,l) +! mat_m(k,p2,l) = mat_m(k,p2,l) + tmp_row_ij_m(k,l) +! enddo +! enddo +! mat_p(:,:p1-1,p1) = mat_p(:,:p1-1,p1) + tmp_row_ij2_p(:,:p1-1) +! mat_m(:,:p1-1,p1) = mat_m(:,:p1-1,p1) + tmp_row_ij2_m(:,:p1-1) +! do l=p1,mo_num +! !DIR$ LOOP COUNT AVG(4) +! do k=1,N_states +! mat_p(k,p1,l) = mat_p(k,p1,l) + tmp_row_ij2_p(k,l) +! mat_m(k,p1,l) = mat_m(k,p1,l) + tmp_row_ij2_m(k,l) +! enddo +! enddo +! end if +! end if +! deallocate(lbanned,hijp_cache, hijm_cache) +! +! !! MONO +! if(sp == 3) then +! s1 = 1 +! s2 = 2 +! else +! s1 = sp +! s2 = sp +! end if +! +! do i1 = 1, p(0,s1) +! ib = 1 +! if(s1 == s2) ib = i1+1 +! do i2 = ib, p(0,s2) +! p1 = p(i1,s1) +! p2 = p(i2,s2) +! 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 htilde_mu_mat_tot (gen, det, N_int, hij_p) +! call htildedag_mu_mat_tot(gen, det, N_int, hij_m) +! +! !DIR$ LOOP COUNT AVG(4) +! do k = 1, N_states +! mat_p(k, p1, p2) = mat_p(k, p1, p2) + coefs(k) * hij_p +! mat_m(k, p1, p2) = mat_m(k, p1, p2) + coefs(k) * hij_m +! enddo +! enddo +! enddo +! +!end subroutine get_pm1 +! ___________________________________________________________________________________________________________________________________________________ +! ___________________________________________________________________________________________________________________________________________________ +! ___________________________________________________________________________________________________________________________________________________ + + + +! ___________________________________________________________________________________________________________________________________________________ +! ___________________________________________________________________________________________________________________________________________________ + +!subroutine get_pm0(gen, phasemask, bannedOrb, banned, mat_p, mat_m, mask, h, p, sp, coefs) +! +! use bitmasks +! implicit none +! +! integer(bit_kind) :: det(N_int, 2) +! integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) +! integer(bit_kind), intent(in) :: phasemask(N_int,2) +! integer, intent(in) :: h(0:2,2), p(0:4,2), sp +! logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2) +! double precision, intent(in) :: coefs(N_states) +! double precision, intent(inout) :: mat_p(N_states, mo_num, mo_num), mat_m(N_states, mo_num, mo_num) +! +! double precision, external :: get_phase_bi +! double precision, external :: get_mo_bi_ortho_tc_two_e_tc_int, get_mo_bi_ortho_tc_two_e_tcdag_int +! integer, parameter :: bant=1 +! integer :: i, j, k, s, h1, h2, p1, p2, puti, putj +! logical :: ok +! double precision :: hij_p, hij_m, phase +! double precision, allocatable :: hijp_cache1(:), hijp_cache2(:), hijm_cache1(:), hijm_cache2(:) +! +! PROVIDE mo_integrals_tc_int_map mo_integrals_tcdag_int_map +! +! allocate( hijp_cache1(mo_num) , hijp_cache2(mo_num) ) +! allocate( hijm_cache1(mo_num) , hijm_cache2(mo_num) ) +! +! if(sp == 3) then ! AB +! h1 = p(1,1) +! h2 = p(1,2) +! do p1=1, mo_num +! if(bannedOrb(p1, 1)) cycle +! +! call get_mo_bi_ortho_tc_two_es_tc_int (p1, h2, h1, mo_num, hijp_cache1, mo_integrals_tc_int_map ) +! call get_mo_bi_ortho_tc_two_es_tcdag_int(p1, h2, h1, mo_num, hijm_cache1, mo_integrals_tcdag_int_map) +! +! do p2 = 1, mo_num +! if(bannedOrb(p2,2)) cycle +! if(banned(p1, p2, bant)) cycle ! rentable? +! if(p1 == h1 .or. p2 == h2) then +! call apply_particles(mask, 1, p1, 2, p2, det, ok, N_int) +! call htilde_mu_mat_tot (gen, det, N_int, hij_p) +! call htildedag_mu_mat_tot(gen, det, N_int, hij_m) +! else +! phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int) +! hij_p = hijp_cache1(p2) * phase +! hij_m = hijm_cache1(p2) * phase +! end if +! if( (hij_p.eq.0.d0).and.(hij_m.eq.0.d0) ) cycle +! !DIR$ LOOP COUNT AVG(4) +! do k = 1, N_states +! mat_p(k, p1, p2) = mat_p(k, p1, p2) + coefs(k) * hij_p ! HOTSPOT +! mat_m(k, p1, p2) = mat_m(k, p1, p2) + coefs(k) * hij_m ! HOTSPOT +! enddo +! end do +! end do +! +! else ! AA BB +! p1 = p(1,sp) +! p2 = p(2,sp) +! do puti=1, mo_num +! if(bannedOrb(puti, sp)) cycle +! +! call get_mo_bi_ortho_tc_two_es_tc_int (puti, p2, p1, mo_num, hijp_cache1, mo_integrals_tc_int_map ) +! call get_mo_bi_ortho_tc_two_es_tc_int (puti, p1, p2, mo_num, hijp_cache2, mo_integrals_tc_int_map ) +! call get_mo_bi_ortho_tc_two_es_tcdag_int(puti, p2, p1, mo_num, hijm_cache1, mo_integrals_tcdag_int_map) +! call get_mo_bi_ortho_tc_two_es_tcdag_int(puti, p1, p2, mo_num, hijm_cache2, mo_integrals_tcdag_int_map) +! +! do putj=puti+1, mo_num +! if(bannedOrb(putj, sp)) cycle +! if(banned(puti, putj, bant)) cycle ! rentable? +! if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then +! call apply_particles(mask, sp, puti, sp, putj, det, ok, N_int) +! call htilde_mu_mat_tot (gen, det, N_int, hij_p) +! call htildedag_mu_mat_tot(gen, det, N_int, hij_m) +! if( (hij_p.eq.0.d0).and.(hij_m.eq.0.d0) ) cycle +! else +! +! hij_p = get_mo_bi_ortho_tc_two_e_tc_int (p1, p2, puti, putj, mo_integrals_tc_int_map ) & +! - get_mo_bi_ortho_tc_two_e_tc_int (p2, p1, puti, putj, mo_integrals_tc_int_map ) +! hij_m = get_mo_bi_ortho_tc_two_e_tcdag_int(p1, p2, puti, putj, mo_integrals_tcdag_int_map) & +! - get_mo_bi_ortho_tc_two_e_tcdag_int(p2, p1, puti, putj, mo_integrals_tcdag_int_map) +! +! if( (hij_p.eq.0.d0).and.(hij_m.eq.0.d0) ) cycle +! +! hij_p = hij_p * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int) +! hij_m = hij_m * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int) +! +! end if +! !DIR$ LOOP COUNT AVG(4) +! do k=1,N_states +! mat_p(k, puti, putj) = mat_p(k, puti, putj) + coefs(k) * hij_p +! mat_m(k, puti, putj) = mat_m(k, puti, putj) + coefs(k) * hij_m +! enddo +! end do +! end do +! end if +! +! deallocate( hijp_cache1 , hijp_cache2 ) +! deallocate( hijm_cache1 , hijm_cache2 ) +! +!end subroutine get_pm0 +! ___________________________________________________________________________________________________________________________________________________ +! ___________________________________________________________________________________________________________________________________________________ +! ___________________________________________________________________________________________________________________________________________________ + + +! OLD unoptimized routines for debugging +! ====================================== + +subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) + + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) + integer(bit_kind), intent(in) :: phasemask(N_int,2) + logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2) + integer(bit_kind) :: det(N_int, 2) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: mat(N_states, mo_num, mo_num) + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + + integer :: i, j, s, h1, h2, p1, p2, puti, putj + double precision :: hij, phase + double precision, external :: get_phase_bi + logical :: ok + + integer :: bant + bant = 1 + + + if(sp == 3) then ! AB + h1 = p(1,1) + h2 = p(1,2) + do p1=1, mo_num + if(bannedOrb(p1, 1)) cycle + do p2=1, mo_num + if(bannedOrb(p2,2)) cycle + if(banned(p1, p2, bant)) cycle ! rentable? + if(p1 == h1 .or. p2 == h2) then + call apply_particles(mask, 1,p1,2,p2, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + else + phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int) + hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) * phase + end if + mat(:, p1, p2) = mat(:, p1, p2) + coefs(:) * hij + end do + end do + else ! AA BB + p1 = p(1,sp) + p2 = p(2,sp) + do puti=1, mo_num + if(bannedOrb(puti, sp)) cycle + do putj=puti+1, mo_num + if(bannedOrb(putj, sp)) cycle + if(banned(puti, putj, bant)) cycle ! rentable? + if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then + call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + else + hij = (mo_bi_ortho_tc_two_e(p1, p2, puti, putj) - mo_bi_ortho_tc_two_e(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int) + end if + mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij + end do + end do + end if + +end subroutine get_d0_reference + +! --- + +subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) + + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) + integer(bit_kind), intent(in) :: phasemask(N_int,2) + logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2) + integer(bit_kind) :: det(N_int, 2) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: mat(N_states, mo_num, mo_num) + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + double precision :: hij, tmp_row_ij(N_states, mo_num), tmp_row_ij2(N_states, mo_num), hji + double precision, external :: get_phase_bi + logical :: ok + + logical, allocatable :: lbanned(:,:) + integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j + integer :: hfix, pfix, h1, h2, p1, p2, ib + + integer, parameter :: turn2(2) = (/2,1/) + integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) + + integer :: bant + + + allocate (lbanned(mo_num, 2)) + lbanned = bannedOrb + + do i=1, p(0,1) + lbanned(p(i,1), 1) = .true. + end do + do i=1, p(0,2) + lbanned(p(i,2), 2) = .true. + end do + + ma = 1 + if(p(0,2) >= 2) ma = 2 + mi = turn2(ma) + + bant = 1 + + if(sp == 3) then + !move MA + if(ma == 2) bant = 2 + puti = p(1,mi) + hfix = h(1,ma) + p1 = p(1,ma) + p2 = p(2,ma) + if(.not. bannedOrb(puti, mi)) then + tmp_row_ij = 0d0 + do putj=1, hfix-1 + if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle + hij = (mo_bi_ortho_tc_two_e(p1, p2, putj, hfix)-mo_bi_ortho_tc_two_e(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int) + tmp_row_ij(1:N_states,putj) = tmp_row_ij(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_bi_ortho_tc_two_e(p1, p2, hfix, putj)-mo_bi_ortho_tc_two_e(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int) + tmp_row_ij(1:N_states,putj) = tmp_row_ij(1:N_states,putj) + hij * coefs(1:N_states) + end do + + if(ma == 1) then + mat(1:N_states,1:mo_num,puti) = mat(1:N_states,1:mo_num,puti) + tmp_row_ij(1:N_states,1:mo_num) + else + mat(1:N_states,puti,1:mo_num) = mat(1:N_states,puti,1:mo_num) + tmp_row_ij(1:N_states,1:mo_num) + end if + end if + + !MOVE MI + pfix = p(1,mi) + tmp_row_ij = 0d0 + tmp_row_ij2 = 0d0 + do puti=1,mo_num + if(lbanned(puti,mi)) cycle + !p1 fixed + putj = p1 + if(.not. banned(putj,puti,bant)) then + hij = mo_bi_ortho_tc_two_e(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int) + tmp_row_ij(:,puti) = tmp_row_ij(:,puti) + hij * coefs(:) + end if + + putj = p2 + if(.not. banned(putj,puti,bant)) then + hij = mo_bi_ortho_tc_two_e(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int) + tmp_row_ij2(:,puti) = tmp_row_ij2(:,puti) + hij * coefs(:) + end if + end do + + if(mi == 1) then + mat(:,:,p1) = mat(:,:,p1) + tmp_row_ij(:,:) + mat(:,:,p2) = mat(:,:,p2) + tmp_row_ij2(:,:) + else + mat(:,p1,:) = mat(:,p1,:) + tmp_row_ij(:,:) + mat(:,p2,:) = mat(:,p2,:) + tmp_row_ij2(:,:) + end if + else + if(p(0,ma) == 3) then + do i=1,3 + hfix = h(1,ma) + puti = p(i, ma) + p1 = p(turn3(1,i), ma) + p2 = p(turn3(2,i), ma) + tmp_row_ij = 0d0 + do putj=1,hfix-1 + if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle + hij = (mo_bi_ortho_tc_two_e(p1, p2, putj, hfix)-mo_bi_ortho_tc_two_e(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int) + tmp_row_ij(:,putj) = tmp_row_ij(:,putj) + hij * coefs(:) + end do + do putj=hfix+1,mo_num + if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle + hij = (mo_bi_ortho_tc_two_e(p1, p2, hfix, putj)-mo_bi_ortho_tc_two_e(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int) + tmp_row_ij(:,putj) = tmp_row_ij(:,putj) + hij * coefs(:) + end do + + mat(:, :puti-1, puti) = mat(:, :puti-1, puti) + tmp_row_ij(:,:puti-1) + mat(:, puti, puti:) = mat(:, puti, puti:) + tmp_row_ij(:,puti:) + end do + else + hfix = h(1,mi) + pfix = p(1,mi) + p1 = p(1,ma) + p2 = p(2,ma) + tmp_row_ij = 0d0 + tmp_row_ij2 = 0d0 + do puti=1,mo_num + if(lbanned(puti,ma)) cycle + putj = p2 + if(.not. banned(puti,putj,1)) then + hij = mo_bi_ortho_tc_two_e(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int) + tmp_row_ij(:,puti) = tmp_row_ij(:,puti) + hij * coefs(:) + end if + + putj = p1 + if(.not. banned(puti,putj,1)) then + hij = mo_bi_ortho_tc_two_e(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int) + tmp_row_ij2(:,puti) = tmp_row_ij2(:,puti) + hij * coefs(:) + end if + end do + mat(:,:p2-1,p2) = mat(:,:p2-1,p2) + tmp_row_ij(:,:p2-1) + mat(:,p2,p2:) = mat(:,p2,p2:) + tmp_row_ij(:,p2:) + mat(:,:p1-1,p1) = mat(:,:p1-1,p1) + tmp_row_ij2(:,:p1-1) + mat(:,p1,p1:) = mat(:,p1,p1:) + tmp_row_ij2(:,p1:) + end if + end if + deallocate(lbanned) + + !! MONO + if(sp == 3) then + s1 = 1 + s2 = 2 + else + s1 = sp + s2 = sp + end if + + do i1=1,p(0,s1) + ib = 1 + if(s1 == s2) ib = i1+1 + do i2=ib,p(0,s2) + p1 = p(i1,s1) + p2 = p(i2,s2) + 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) = mat(:, p1, p2) + coefs(:) * hij + end do + end do + +end subroutine get_d1_reference + +! --- + +subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) + + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) + integer(bit_kind), intent(in) :: phasemask(2,N_int) + logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: mat(N_states, mo_num, mo_num) + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + + double precision, external :: get_phase_bi + + integer :: i, j, tip, ma, mi, puti, putj + integer :: h1, h2, p1, p2, i1, i2, mm + double precision :: hij, phase, hji + + integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/)) + integer, parameter :: turn2(2) = (/2, 1/) + integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) + + integer :: bant + bant = 1 + + tip = p(0,1) * p(0,2) + + ma = sp + if(p(0,1) > p(0,2)) ma = 1 + if(p(0,1) < p(0,2)) ma = 2 + mi = mod(ma, 2) + 1 + + if(sp == 3) then + if(ma == 2) bant = 2 + + if(tip == 3) then + puti = p(1, mi) + do i = 1, 3 + putj = p(i, ma) + if(banned(putj,puti,bant)) cycle + i1 = turn3(1,i) + i2 = turn3(2,i) + p1 = p(i1, ma) + p2 = p(i2, ma) + h1 = h(1, ma) + h2 = h(2, ma) + + hij = (mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int) + if(ma == 1) then + mat(:, putj, puti) = mat(:, putj, puti) + coefs(:) * hij + else + mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij + end if + end do + else + h1 = h(1,1) + h2 = h(1,2) + do j = 1,2 + putj = p(j, 2) + p2 = p(turn2(j), 2) + do i = 1,2 + puti = p(i, 1) + + if(banned(puti,putj,bant)) cycle + p1 = p(turn2(i), 1) + + hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2,N_int) + mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij + end do + end do + end if + + else + if(tip == 0) then + h1 = h(1, ma) + h2 = h(2, ma) + do i=1,3 + puti = p(i, ma) + do j=i+1,4 + putj = p(j, ma) + if(banned(puti,putj,1)) cycle + + i1 = turn2d(1, i, j) + i2 = turn2d(2, i, j) + p1 = p(i1, ma) + p2 = p(i2, ma) + hij = (mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2,N_int) + mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij + end do + end do + else if(tip == 3) then + h1 = h(1, mi) + h2 = h(1, ma) + p1 = p(1, mi) + do i=1,3 + puti = p(turn3(1,i), ma) + putj = p(turn3(2,i), ma) + if(banned(puti,putj,1)) cycle + p2 = p(i, ma) + + hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2,N_int) + 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) + putj = p(2, sp) + if(.not. banned(puti,putj,1)) then + p1 = p(1, mi) + p2 = p(2, mi) + h1 = h(1, mi) + h2 = h(2, mi) + hij = (mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2,N_int) + mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij + end if + end if + end if + +end subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) + +! --- + diff --git a/src/cipsi_tc_bi_ortho/get_d0_good.irp.f b/src/cipsi_tc_bi_ortho/get_d0_good.irp.f new file mode 100644 index 00000000..4270e7b8 --- /dev/null +++ b/src/cipsi_tc_bi_ortho/get_d0_good.irp.f @@ -0,0 +1,139 @@ +subroutine get_d0_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, coefs) + !todo: indices/conjg should be okay for complex + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) + integer(bit_kind), intent(in) :: phasemask(N_int,2) + logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2) + integer(bit_kind) :: det(N_int, 2) + double precision, intent(in) :: coefs(N_states,2) + double precision, intent(inout) :: mat_l(N_states, mo_num, mo_num) + double precision, intent(inout) :: mat_r(N_states, mo_num, mo_num) + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + + integer :: i, j, k, s, h1, h2, p1, p2, puti, putj, mm + double precision :: phase + double precision :: hij,hji + double precision, external :: get_phase_bi + logical :: ok + + integer, parameter :: bant=1 + double precision, allocatable :: hij_cache1(:), hij_cache2(:) + allocate (hij_cache1(mo_num),hij_cache2(mo_num)) + double precision, allocatable :: hji_cache1(:), hji_cache2(:) + allocate (hji_cache1(mo_num),hji_cache2(mo_num)) +! print*,'in get_d0_new' +! call debug_det(gen,N_int) +! print*,'coefs',coefs(1,:) + + if(sp == 3) then ! AB + h1 = p(1,1) + h2 = p(1,2) + do p1=1, mo_num + if(bannedOrb(p1, 1)) cycle +! call get_mo_two_e_integrals_complex(p1,h2,h1,mo_num,hij_cache1,mo_integrals_map) + do mm = 1, mo_num + hij_cache1(mm) = mo_bi_ortho_tc_two_e(mm,p1,h2,h1) + hji_cache1(mm) = mo_bi_ortho_tc_two_e(h2,h1,mm,p1) + enddo + !!!!!!!!!! + do p2=1, mo_num + if(bannedOrb(p2,2)) cycle + if(banned(p1, p2, bant)) cycle ! rentable? + if(p1 == h1 .or. p2 == h2) then + call apply_particles(mask, 1,p1,2,p2, det, ok, N_int) + ! call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this +! call i_h_j_complex(det, gen, N_int, hij) + call htilde_mu_mat_opt_bi_ortho_no_3e(det,gen,N_int, hij) + else + phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int) + hij = hij_cache1(p2) * phase + end if + if (hij == (0.d0,0.d0)) cycle + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,1) * hij ! HOTSPOT + enddo + end do + !!!!!!!!!! + do p2=1, mo_num + if(bannedOrb(p2,2)) cycle + if(banned(p1, p2, bant)) cycle ! rentable? + if(p1 == h1 .or. p2 == h2) then + call apply_particles(mask, 1,p1,2,p2, det, ok, N_int) + ! call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this +! call i_h_j_complex(det, gen, N_int, hij) + call htilde_mu_mat_opt_bi_ortho_no_3e(gen,det,N_int, hji) + else + phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int) + hji = hji_cache1(p2) * phase + end if + if (hji == (0.d0,0.d0)) cycle + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_l(k, p1, p2) = mat_l(k, p1, p2) + coefs(k,2) * hji ! HOTSPOT + enddo + end do + end do + + else ! AA BB + p1 = p(1,sp) + p2 = p(2,sp) + do puti=1, mo_num + if(bannedOrb(puti, sp)) cycle +! call get_mo_two_e_integrals_complex(puti,p2,p1,mo_num,hij_cache1,mo_integrals_map,mo_integrals_map_2) +! call get_mo_two_e_integrals_complex(puti,p1,p2,mo_num,hij_cache2,mo_integrals_map,mo_integrals_map_2) + do mm = 1, mo_num + hij_cache1(mm) = mo_bi_ortho_tc_two_e(mm,puti,p2,p1) + hij_cache2(mm) = mo_bi_ortho_tc_two_e(mm,puti,p1,p2) + hji_cache1(mm) = mo_bi_ortho_tc_two_e(p2,p1,mm,puti) + hji_cache2(mm) = mo_bi_ortho_tc_two_e(p1,p2,mm,puti) + enddo + !!!!!!!!!! + do putj=puti+1, mo_num + if(bannedOrb(putj, sp)) cycle + if(banned(puti, putj, bant)) cycle ! rentable? + if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then + call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int) + !call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this +! call i_h_j_complex(det, gen, N_int, hij) + call htilde_mu_mat_opt_bi_ortho_no_3e(det,gen,N_int, hij) + if (hij == 0.d0) cycle + else +! hij = (mo_two_e_integral_complex(p1, p2, puti, putj) - mo_two_e_integral_complex(p2, p1, puti, putj)) +! hij = (mo_bi_ortho_tc_two_e(p1, p2, puti, putj) - mo_bi_ortho_tc_two_e(p2, p1, puti, putj)) + hij = (mo_bi_ortho_tc_two_e(puti, putj, p1, p2) - mo_bi_ortho_tc_two_e(puti, putj, p2, p1)) + if (hij == 0.d0) cycle + hij = (hij) * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int) + end if + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,1) * hij + enddo + end do + + !!!!!!!!!! + do putj=puti+1, mo_num + if(bannedOrb(putj, sp)) cycle + if(banned(puti, putj, bant)) cycle ! rentable? + if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then + call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int) + call htilde_mu_mat_opt_bi_ortho_no_3e(gen,det,N_int, hji) + if (hji == 0.d0) cycle + else + hji = (mo_bi_ortho_tc_two_e( p1, p2, puti, putj) - mo_bi_ortho_tc_two_e( p2, p1, puti, putj)) + if (hji == 0.d0) cycle + hji = (hji) * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int) + end if + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,2) * hji + enddo + end do + end do + end if + + deallocate(hij_cache1,hij_cache2) +end + diff --git a/src/cipsi_tc_bi_ortho/get_d1_good.irp.f b/src/cipsi_tc_bi_ortho/get_d1_good.irp.f new file mode 100644 index 00000000..bc19e7e4 --- /dev/null +++ b/src/cipsi_tc_bi_ortho/get_d1_good.irp.f @@ -0,0 +1,454 @@ +subroutine get_d1_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, coefs) + !todo: indices should be okay for complex? + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) + integer(bit_kind), intent(in) :: phasemask(N_int,2) + logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2) + integer(bit_kind) :: det(N_int, 2) + double precision, intent(in) :: coefs(N_states,2) + double precision, intent(inout) :: mat_l(N_states, mo_num, mo_num) + double precision, intent(inout) :: mat_r(N_states, mo_num, mo_num) + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + double precision, external :: get_phase_bi + double precision, external :: mo_two_e_integral_complex + logical :: ok + + logical, allocatable :: lbanned(:,:) + integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j + integer :: hfix, pfix, h1, h2, p1, p2, ib, k, l, mm + + integer, parameter :: turn2(2) = (/2,1/) + integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) + + integer :: bant + double precision, allocatable :: hij_cache(:,:) + double precision :: hij, tmp_rowij(N_states, mo_num), tmp_rowij2(N_states, mo_num) + double precision, allocatable :: hji_cache(:,:) + double precision :: hji, tmp_rowji(N_states, mo_num), tmp_rowji2(N_states, mo_num) +! PROVIDE mo_integrals_map N_int +! print*,'in get_d1_new' +! call debug_det(gen,N_int) +! print*,'coefs',coefs(1,:) + + allocate (lbanned(mo_num, 2)) + allocate (hij_cache(mo_num,2)) + allocate (hji_cache(mo_num,2)) + lbanned = bannedOrb + + do i=1, p(0,1) + lbanned(p(i,1), 1) = .true. + end do + do i=1, p(0,2) + lbanned(p(i,2), 2) = .true. + end do + + ma = 1 + if(p(0,2) >= 2) ma = 2 + mi = turn2(ma) + + bant = 1 + + if(sp == 3) then + !move MA + if(ma == 2) bant = 2 + puti = p(1,mi) + hfix = h(1,ma) + p1 = p(1,ma) + p2 = p(2,ma) + if(.not. bannedOrb(puti, mi)) then +! call get_mo_two_e_integrals_complex(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2) +! call get_mo_two_e_integrals_complex(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2) + do mm = 1, mo_num + hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,p2) + hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,p1) + hji_cache(mm,1) = mo_bi_ortho_tc_two_e(p1,p2,mm,hfix) + hji_cache(mm,2) = mo_bi_ortho_tc_two_e(p2,p1,mm,hfix) + enddo + !! + tmp_rowij = 0.d0 + do putj=1, hfix-1 + if(lbanned(putj, ma)) cycle + if(banned(putj, puti,bant)) cycle + hij = hij_cache(putj,1) - hij_cache(putj,2) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + tmp_rowij(k,putj) = tmp_rowij(k,putj) + hij * coefs(k,1) + enddo + endif + end do + do putj=hfix+1, mo_num + if(lbanned(putj, ma)) cycle + if(banned(putj, puti,bant)) cycle + hij = hij_cache(putj,2) - hij_cache(putj,1) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + tmp_rowij(k,putj) = tmp_rowij(k,putj) + hij * coefs(k,1) + enddo + endif + end do + + if(ma == 1) then + mat_r(1:N_states,1:mo_num,puti) = mat_r(1:N_states,1:mo_num,puti) + tmp_rowij(1:N_states,1:mo_num) + else + do l=1,mo_num + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_r(k,puti,l) = mat_r(k,puti,l) + tmp_rowij(k,l) + enddo + enddo + end if + + !! + tmp_rowji = 0.d0 + do putj=1, hfix-1 + if(lbanned(putj, ma)) cycle + if(banned(putj, puti,bant)) cycle + hji = hji_cache(putj,1) - hji_cache(putj,2) + if (hji /= 0.d0) then + hji = hji * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + tmp_rowji(k,putj) = tmp_rowji(k,putj) + hji * coefs(k,2) + enddo + endif + end do + do putj=hfix+1, mo_num + if(lbanned(putj, ma)) cycle + if(banned(putj, puti,bant)) cycle + hji = hji_cache(putj,2) - hji_cache(putj,1) + if (hji /= 0.d0) then + hji = hji * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + tmp_rowji(k,putj) = tmp_rowji(k,putj) + hji * coefs(k,2) + enddo + endif + end do + + if(ma == 1) then + mat_l(1:N_states,1:mo_num,puti) = mat_l(1:N_states,1:mo_num,puti) + tmp_rowji(1:N_states,1:mo_num) + else + do l=1,mo_num + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_l(k,puti,l) = mat_l(k,puti,l) + tmp_rowji(k,l) + enddo + enddo + end if + end if + + !MOVE MI + pfix = p(1,mi) + tmp_rowij = 0.d0 + tmp_rowij2 = 0.d0 + tmp_rowji = 0.d0 + tmp_rowji2 = 0.d0 +! call get_mo_two_e_integrals_complex(hfix,pfix,p1,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2) +! call get_mo_two_e_integrals_complex(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2) + do mm = 1, mo_num + hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,pfix,p1) + hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,pfix,p2) + hji_cache(mm,1) = mo_bi_ortho_tc_two_e(pfix,p1,mm,hfix) + hji_cache(mm,2) = mo_bi_ortho_tc_two_e(pfix,p2,mm,hfix) + enddo + putj = p1 + !! + do puti=1,mo_num !HOT + if(lbanned(puti,mi)) cycle + !p1 fixed + putj = p1 + if(.not. banned(putj,puti,bant)) then + hij = hij_cache(puti,2) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + tmp_rowij(k,puti) = tmp_rowij(k,puti) + hij * coefs(k,1) + enddo + endif + end if +! + putj = p2 + if(.not. banned(putj,puti,bant)) then + hij = hij_cache(puti,1) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int) + do k=1,N_states + tmp_rowij2(k,puti) = tmp_rowij2(k,puti) + hij * coefs(k,1) + enddo + endif + end if + end do + + if(mi == 1) then + mat_r(:,:,p1) = mat_r(:,:,p1) + tmp_rowij(:,:) + mat_r(:,:,p2) = mat_r(:,:,p2) + tmp_rowij2(:,:) + else + do l=1,mo_num + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_r(k,p1,l) = mat_r(k,p1,l) + tmp_rowij(k,l) + mat_r(k,p2,l) = mat_r(k,p2,l) + tmp_rowij2(k,l) + enddo + enddo + end if + + putj = p1 + !! + do puti=1,mo_num !HOT + if(lbanned(puti,mi)) cycle + !p1 fixed + putj = p1 + if(.not. banned(putj,puti,bant)) then + hji = hji_cache(puti,2) + if (hji /= 0.d0) then + hji = hji * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + tmp_rowji(k,puti) = tmp_rowji(k,puti) + hji * coefs(k,2) + enddo + endif + end if +! + putj = p2 + if(.not. banned(putj,puti,bant)) then + hji = hji_cache(puti,1) + if (hji /= 0.d0) then + hji = hji * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int) + do k=1,N_states + tmp_rowji2(k,puti) = tmp_rowji2(k,puti) + hji * coefs(k,2) + enddo + endif + end if + end do + + if(mi == 1) then + mat_l(:,:,p1) = mat_l(:,:,p1) + tmp_rowji(:,:) + mat_l(:,:,p2) = mat_l(:,:,p2) + tmp_rowji2(:,:) + else + do l=1,mo_num + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_l(k,p1,l) = mat_l(k,p1,l) + tmp_rowji(k,l) + mat_l(k,p2,l) = mat_l(k,p2,l) + tmp_rowji2(k,l) + enddo + enddo + end if + + else ! sp /= 3 + + if(p(0,ma) == 3) then + do i=1,3 + hfix = h(1,ma) + puti = p(i, ma) + p1 = p(turn3(1,i), ma) + p2 = p(turn3(2,i), ma) +! call get_mo_two_e_integrals_complex(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2) +! call get_mo_two_e_integrals_complex(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2) + do mm = 1, mo_num + hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,p2) + hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,p1) + hji_cache(mm,1) = mo_bi_ortho_tc_two_e(p1,p2,mm,hfix) + hji_cache(mm,2) = mo_bi_ortho_tc_two_e(p2,p1,mm,hfix) + enddo + !! + tmp_rowij = 0.d0 + do putj=1,hfix-1 + if(banned(putj,puti,1)) cycle + if(lbanned(putj,ma)) cycle + hij = hij_cache(putj,1) - hij_cache(putj,2) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int) + tmp_rowij(:,putj) = tmp_rowij(:,putj) + hij * coefs(:,1) + endif + end do + do putj=hfix+1,mo_num + if(banned(putj,puti,1)) cycle + if(lbanned(putj,ma)) cycle + hij = hij_cache(putj,2) - hij_cache(putj,1) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int) + tmp_rowij(:,putj) = tmp_rowij(:,putj) + hij * coefs(:,1) + endif + end do + + mat_r(:, :puti-1, puti) = mat_r(:, :puti-1, puti) + tmp_rowij(:,:puti-1) + do l=puti,mo_num + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_r(k, puti, l) = mat_r(k, puti,l) + tmp_rowij(k,l) + enddo + enddo + !! + tmp_rowji = 0.d0 + do putj=1,hfix-1 + if(banned(putj,puti,1)) cycle + if(lbanned(putj,ma)) cycle + hji = hji_cache(putj,1) - hji_cache(putj,2) + if (hji /= 0.d0) then + hji = hji * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int) + tmp_rowji(:,putj) = tmp_rowji(:,putj) + hji * coefs(:,2) + endif + end do + do putj=hfix+1,mo_num + if(banned(putj,puti,1)) cycle + if(lbanned(putj,ma)) cycle + hji = hji_cache(putj,2) - hji_cache(putj,1) + if (hji /= 0.d0) then + hji = hji * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int) + tmp_rowji(:,putj) = tmp_rowji(:,putj) + hji * coefs(:,2) + endif + end do + + mat_l(:, :puti-1, puti) = mat_l(:, :puti-1, puti) + tmp_rowji(:,:puti-1) + do l=puti,mo_num + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_l(k, puti, l) = mat_l(k, puti,l) + tmp_rowji(k,l) + enddo + enddo + end do + else + hfix = h(1,mi) + pfix = p(1,mi) + p1 = p(1,ma) + p2 = p(2,ma) + tmp_rowij = 0.d0 + tmp_rowij2 = 0.d0 + tmp_rowji = 0.d0 + tmp_rowji2 = 0.d0 +! call get_mo_two_e_integrals_complex(hfix,p1,pfix,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2) +! call get_mo_two_e_integrals_complex(hfix,p2,pfix,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2) + do mm = 1, mo_num + hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,pfix) + hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,pfix) + hji_cache(mm,1) = mo_bi_ortho_tc_two_e(p1,pfix,mm,hfix) + hji_cache(mm,2) = mo_bi_ortho_tc_two_e(p2,pfix,mm,hfix) + enddo + putj = p2 + !! + do puti=1,mo_num + if(lbanned(puti,ma)) cycle + putj = p2 + if(.not. banned(puti,putj,1)) then + hij = hij_cache(puti,1) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + tmp_rowij(k,puti) = tmp_rowij(k,puti) + hij * coefs(k,1) + enddo + endif + end if + + putj = p1 + if(.not. banned(puti,putj,1)) then + hij = hij_cache(puti,2) + if (hij /= 0.d0) then + hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int) + do k=1,N_states + tmp_rowij2(k,puti) = tmp_rowij2(k,puti) + hij * coefs(k,1) + enddo + endif + end if + end do + mat_r(:,:p2-1,p2) = mat_r(:,:p2-1,p2) + tmp_rowij(:,:p2-1) + do l=p2,mo_num + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_r(k,p2,l) = mat_r(k,p2,l) + tmp_rowij(k,l) + enddo + enddo + mat_r(:,:p1-1,p1) = mat_r(:,:p1-1,p1) + tmp_rowij2(:,:p1-1) + do l=p1,mo_num + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_r(k,p1,l) = mat_r(k,p1,l) + tmp_rowij2(k,l) + enddo + enddo + + + !! + putj = p2 + do puti=1,mo_num + if(lbanned(puti,ma)) cycle + putj = p2 + if(.not. banned(puti,putj,1)) then + hji = hji_cache(puti,1) + if (hji /= 0.d0) then + hji = hji * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + tmp_rowji(k,puti) = tmp_rowji(k,puti) + hji * coefs(k,2) + enddo + endif + end if + + putj = p1 + if(.not. banned(puti,putj,1)) then + hji = hji_cache(puti,2) + if (hji /= 0.d0) then + hji = hji * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int) + do k=1,N_states + tmp_rowji2(k,puti) = tmp_rowji2(k,puti) + hji * coefs(k,2) + enddo + endif + end if + end do + mat_l(:,:p2-1,p2) = mat_l(:,:p2-1,p2) + tmp_rowji(:,:p2-1) + do l=p2,mo_num + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_l(k,p2,l) = mat_l(k,p2,l) + tmp_rowji(k,l) + enddo + enddo + mat_l(:,:p1-1,p1) = mat_l(:,:p1-1,p1) + tmp_rowji2(:,:p1-1) + do l=p1,mo_num + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_l(k,p1,l) = mat_l(k,p1,l) + tmp_rowji2(k,l) + enddo + enddo + end if + end if + deallocate(lbanned,hij_cache, hji_cache) + + !! MONO + if(sp == 3) then + s1 = 1 + s2 = 2 + else + s1 = sp + s2 = sp + end if + + do i1=1,p(0,s1) + ib = 1 + if(s1 == s2) ib = i1+1 + do i2=ib,p(0,s2) + p1 = p(i1,s1) + p2 = p(i2,s2) + 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) + ! gen is a selector; mask is ionized generator; det is alpha + ! hij is contribution to +! call i_h_j_complex(gen, det, N_int, hij) + call htilde_mu_mat_opt_bi_ortho_no_3e(det, gen, N_int, hij) + call htilde_mu_mat_opt_bi_ortho_no_3e(gen, det, N_int, hji) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + ! take conjugate to get contribution to instead of +! mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,1) * dconjg(hij) + mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,1) * hij + mat_l(k, p1, p2) = mat_l(k, p1, p2) + coefs(k,2) * hji + enddo + end do + end do +end + diff --git a/src/cipsi_tc_bi_ortho/get_d2_good.irp.f b/src/cipsi_tc_bi_ortho/get_d2_good.irp.f new file mode 100644 index 00000000..0a08c808 --- /dev/null +++ b/src/cipsi_tc_bi_ortho/get_d2_good.irp.f @@ -0,0 +1,308 @@ + +subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, coefs) + !todo: indices/conjg should be correct for complex + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) + integer(bit_kind), intent(in) :: phasemask(N_int,2) + logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2) + double precision, intent(in) :: coefs(N_states,2) + double precision, intent(inout) :: mat_r(N_states, mo_num, mo_num) + double precision, intent(inout) :: mat_l(N_states, mo_num, mo_num) + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + + double precision, external :: get_phase_bi + + integer :: i, j, k, tip, ma, mi, puti, putj + integer :: h1, h2, p1, p2, i1, i2 + double precision :: phase + double precision :: hij,hji + + integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/)) + integer, parameter :: turn2(2) = (/2, 1/) + integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) + + integer :: bant + bant = 1 +! print*, 'in get_d2_new' +! call debug_det(gen,N_int) +! print*,'coefs',coefs(1,:) + + tip = p(0,1) * p(0,2) ! number of alpha particles times number of beta particles + + ma = sp !1:(alpha,alpha); 2:(b,b); 3:(a,b) + if(p(0,1) > p(0,2)) ma = 1 ! more alpha particles than beta particles + if(p(0,1) < p(0,2)) ma = 2 ! fewer alpha particles than beta particles + mi = mod(ma, 2) + 1 + + if(sp == 3) then ! if one alpha and one beta xhole + !(where xholes refer to the ionizations from the generator, not the holes occupied in the ionized generator) + if(ma == 2) bant = 2 ! if more beta particles than alpha particles + + if(tip == 3) then ! if 3 of one particle spin and 1 of the other particle spin + puti = p(1, mi) + if(bannedOrb(puti, mi)) return + h1 = h(1, ma) + h2 = h(2, ma) + + !! + do i = 1, 3 ! loop over all 3 combinations of 2 particles with spin ma + putj = p(i, ma) + if(banned(putj,puti,bant)) cycle + i1 = turn3(1,i) + i2 = turn3(2,i) + p1 = p(i1, ma) + p2 = p(i2, ma) + + ! |G> = |psi_{gen,i}> + ! |G'> = a_{x1} a_{x2} |G> + ! |alpha> = a_{puti}^{\dagger} a_{putj}^{\dagger} |G'> + ! |alpha> = t_{x1,x2}^{puti,putj} |G> + ! hij = + ! |alpha> = t_{p1,p2}^{h1,h2}|psi_{selectors,i}> + !todo: = ( - ) * phase + ! += dconjg(c_i) * + ! = ( - ) * phase + ! += * c_i +! hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p2, p1, h1, h2) + +!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!! + ! take the transpose of what's written above because later use the complex conjugate + hij = mo_bi_ortho_tc_two_e(h1, h2, p1, p2) - mo_bi_ortho_tc_two_e( h1, h2, p2, p1) + if (hij == 0.d0) cycle + + ! take conjugate to get contribution to instead of +! hij = dconjg(hij) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int) + hij = hij * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int) + + if(ma == 1) then ! if particle spins are (alpha,alpha,alpha,beta), then puti is beta and putj is alpha + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_r(k, putj, puti) = mat_r(k, putj, puti) + coefs(k,1) * hij + enddo + else ! if particle spins are (beta,beta,beta,alpha), then puti is alpha and putj is beta + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,1) * hij + enddo + end if + end do + !! + do i = 1, 3 ! loop over all 3 combinations of 2 particles with spin ma + putj = p(i, ma) + if(banned(putj,puti,bant)) cycle + i1 = turn3(1,i) + i2 = turn3(2,i) + p1 = p(i1, ma) + p2 = p(i2, ma) + hji = mo_bi_ortho_tc_two_e(p1, p2,h1, h2) - mo_bi_ortho_tc_two_e( p2, p1, h1, h2) + if (hji == 0.d0) cycle + hji = hji * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int) + + if(ma == 1) then ! if particle spins are (alpha,alpha,alpha,beta), then puti is beta and putj is alpha + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_l(k, putj, puti) = mat_l(k, putj, puti) + coefs(k,2) * hji + enddo + else ! if particle spins are (beta,beta,beta,alpha), then puti is alpha and putj is beta + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,2) * hji + enddo + end if + end do + else ! if 2 alpha and 2 beta particles + h1 = h(1,1) + h2 = h(1,2) + !! + do j = 1,2 ! loop over all 4 combinations of one alpha and one beta particle + putj = p(j, 2) + if(bannedOrb(putj, 2)) cycle + p2 = p(turn2(j), 2) + do i = 1,2 + puti = p(i, 1) + if(banned(puti,putj,bant) .or. bannedOrb(puti,1)) cycle + p1 = p(turn2(i), 1) + ! hij = +! hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) +!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!! + ! take the transpose of what's written above because later use the complex conjugate + hij = mo_bi_ortho_tc_two_e(h1, h2, p1, p2 ) + if (hij /= 0.d0) then + ! take conjugate to get contribution to instead of +! hij = dconjg(hij) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int) + hij = hij * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,1) * hij + enddo + endif + end do + end do + !! + do j = 1,2 ! loop over all 4 combinations of one alpha and one beta particle + putj = p(j, 2) + if(bannedOrb(putj, 2)) cycle + p2 = p(turn2(j), 2) + do i = 1,2 + puti = p(i, 1) + if(banned(puti,putj,bant) .or. bannedOrb(puti,1)) cycle + p1 = p(turn2(i), 1) + hji = mo_bi_ortho_tc_two_e( p1, p2, h1, h2) + if (hji /= 0.d0) then + hji = hji * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,2) * hji + enddo + endif + end do + end do + end if + + else ! if holes are (a,a) or (b,b) + if(tip == 0) then ! if particles are (a,a,a,a) or (b,b,b,b) + h1 = h(1, ma) + h2 = h(2, ma) + !! + do i=1,3 + puti = p(i, ma) + if(bannedOrb(puti,ma)) cycle + do j=i+1,4 + putj = p(j, ma) + if(bannedOrb(putj,ma)) cycle + if(banned(puti,putj,1)) cycle + + i1 = turn2d(1, i, j) + i2 = turn2d(2, i, j) + p1 = p(i1, ma) + p2 = p(i2, ma) +! hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p2,p1, h1, h2) +!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!! + ! take the transpose of what's written above because later use the complex conjugate + hij = mo_bi_ortho_tc_two_e(h1, h2, p1, p2) - mo_bi_ortho_tc_two_e(h1, h2, p2,p1 ) + if (hij == 0.d0) cycle + + ! take conjugate to get contribution to instead of +! hij = dconjg(hij) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int) + hij = hij * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_r(k, puti, putj) = mat_r(k, puti, putj) +coefs(k,1) * hij + enddo + end do + end do + !! + do i=1,3 + puti = p(i, ma) + if(bannedOrb(puti,ma)) cycle + do j=i+1,4 + putj = p(j, ma) + if(bannedOrb(putj,ma)) cycle + if(banned(puti,putj,1)) cycle + i1 = turn2d(1, i, j) + i2 = turn2d(2, i, j) + p1 = p(i1, ma) + p2 = p(i2, ma) + hji = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p2,p1,h1, h2 ) + if (hji == 0.d0) cycle + hji = hji * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_l(k, puti, putj) = mat_l(k, puti, putj) +coefs(k,2) * hji + enddo + end do + end do + else if(tip == 3) then ! if particles are (a,a,a,b) (ma=1,mi=2) or (a,b,b,b) (ma=2,mi=1) + h1 = h(1, mi) + h2 = h(1, ma) + p1 = p(1, mi) + !! + do i=1,3 + puti = p(turn3(1,i), ma) + if(bannedOrb(puti,ma)) cycle + putj = p(turn3(2,i), ma) + if(bannedOrb(putj,ma)) cycle + if(banned(puti,putj,1)) cycle + p2 = p(i, ma) + +! hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) +!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!! + ! take the transpose of what's written above because later use the complex conjugate + hij = mo_bi_ortho_tc_two_e(h1, h2,p1, p2 ) + if (hij == 0.d0) cycle + + ! take conjugate to get contribution to instead of +! hij = dconjg(hij) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2, N_int) + hij = hij * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2, N_int) + if (puti < putj) then + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,1) * hij + enddo + else + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_r(k, putj, puti) = mat_r(k, putj, puti) + coefs(k,1) * hij + enddo + endif + end do + !! + do i=1,3 + puti = p(turn3(1,i), ma) + if(bannedOrb(puti,ma)) cycle + putj = p(turn3(2,i), ma) + if(bannedOrb(putj,ma)) cycle + if(banned(puti,putj,1)) cycle + p2 = p(i, ma) + hji = mo_bi_ortho_tc_two_e(p1, p2,h1, h2) + if (hji == 0.d0) cycle + hji = hji * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2, N_int) + if (puti < putj) then + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,2) * hji + enddo + else + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_l(k, putj, puti) = mat_l(k, putj, puti) + coefs(k,2) * hji + enddo + endif + end do + else ! tip == 4 (a,a,b,b) + puti = p(1, sp) + putj = p(2, sp) + if(.not. banned(puti,putj,1)) then + p1 = p(1, mi) + p2 = p(2, mi) + h1 = h(1, mi) + h2 = h(2, mi) + !! +! hij = (mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p2,p1, h1, h2)) +!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!! + ! take the transpose of what's written above because later use the complex conjugate + hij = (mo_bi_ortho_tc_two_e(h1, h2,p1, p2) - mo_bi_ortho_tc_two_e(h1, h2, p2,p1)) + if (hij /= 0.d0) then + ! take conjugate to get contribution to instead of +! hij = dconjg(hij) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int) + hij = hij * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,1) * hij + enddo + end if + !! + hji = (mo_bi_ortho_tc_two_e(p1, p2,h1, h2) - mo_bi_ortho_tc_two_e( p2,p1, h1, h2)) + if (hji /= 0.d0) then + hji = hji * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int) + !DIR$ LOOP COUNT AVG(4) + do k=1,N_states + mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,2) * hji + enddo + end if + end if + end if + end if +end diff --git a/src/cipsi_tc_bi_ortho/lock_2rdm.irp.f b/src/cipsi_tc_bi_ortho/lock_2rdm.irp.f new file mode 100644 index 00000000..e69de29b diff --git a/src/cipsi_tc_bi_ortho/pouet b/src/cipsi_tc_bi_ortho/pouet new file mode 100644 index 00000000..a7a41454 --- /dev/null +++ b/src/cipsi_tc_bi_ortho/pouet @@ -0,0 +1,33 @@ + + if(dabs(psi_h_alpha*alpha_h_psi - psi_h_alpha_tmp*alpha_h_psi_tmp).gt.1.d-10)then +!!! print*,'---' +!!! print*,psi_h_alpha *alpha_h_psi, psi_h_alpha, alpha_h_psi +!!! print*,psi_h_alpha_tmp*alpha_h_psi_tmp,psi_h_alpha_tmp,alpha_h_psi_tmp + call debug_det(det,N_int) + print*,dabs(psi_h_alpha*alpha_h_psi - psi_h_alpha_tmp*alpha_h_psi_tmp),psi_h_alpha *alpha_h_psi,psi_h_alpha_tmp*alpha_h_psi_tmp + print*,'-- Good ' + print*, psi_h_alpha, alpha_h_psi + print*,'-- bad ' + print*,psi_h_alpha_tmp,alpha_h_psi_tmp + print*,'-- details good' + double precision :: accu_1, accu_2 + accu_1 = 0.d0 + accu_2 = 0.d0 + do iii = 1, N_det + call get_excitation_degree( psi_det(1,1,iii), det, degree, N_int) + call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,iii), det, N_int, i_h_alpha) + call htilde_mu_mat_bi_ortho_tot(det, psi_det(1,1,iii), N_int, alpha_h_i) + print*,iii,degree,i_h_alpha,alpha_h_i + accu_1 += i_h_alpha + accu_2 += alpha_h_i + print*,accu_1,accu_2 + + enddo +!!! if(dabs(psi_h_alpha*alpha_h_psi).gt.1.d-10)then +!!! print*,p1,p2 +!!! print*,det(1,1), det(1,2) +!!! call debug_det(det,N_int) +!!! print*,psi_h_alpha *alpha_h_psi, psi_h_alpha, alpha_h_psi +!!! print*,psi_h_alpha_tmp*alpha_h_psi_tmp,psi_h_alpha_tmp,alpha_h_psi_tmp +!!! print*, dabs(psi_h_alpha*alpha_h_psi - psi_h_alpha_tmp*alpha_h_psi_tmp),& +!!! psi_h_alpha *alpha_h_psi,psi_h_alpha_tmp*alpha_h_psi_tmp diff --git a/src/cipsi_tc_bi_ortho/pt2.irp.f b/src/cipsi_tc_bi_ortho/pt2.irp.f new file mode 100644 index 00000000..e7dca456 --- /dev/null +++ b/src/cipsi_tc_bi_ortho/pt2.irp.f @@ -0,0 +1,89 @@ +subroutine pt2_tc_bi_ortho + use selection_types + implicit none + BEGIN_DOC +! Selected Full Configuration Interaction with Stochastic selection and PT2. + END_DOC + integer :: i,j,k,ndet + double precision, allocatable :: zeros(:) + integer :: to_select + type(pt2_type) :: pt2_data, pt2_data_err + logical, external :: qp_stop + logical :: print_pt2 + + double precision :: rss + double precision, external :: memory_of_double + double precision :: correlation_energy_ratio,E_denom,E_tc,norm + double precision, allocatable :: ept2(:), pt1(:),extrap_energy(:) + PROVIDE H_apply_buffer_allocated distributed_davidson mo_two_e_integrals_in_map + + print*,'Diagonal elements of the Fock matrix ' + do i = 1, mo_num + write(*,*)i,Fock_matrix_tc_mo_tot(i,i) + enddo + N_iter = 1 + threshold_generators = 1.d0 + SOFT_TOUCH threshold_generators + + rss = memory_of_double(N_states)*4.d0 + call check_mem(rss,irp_here) + + allocate (zeros(N_states)) + call pt2_alloc(pt2_data, N_states) + call pt2_alloc(pt2_data_err, N_states) + + double precision :: hf_energy_ref + logical :: has + double precision :: relative_error + + relative_error=PT2_relative_error + + zeros = 0.d0 + pt2_data % pt2 = -huge(1.e0) + pt2_data % rpt2 = -huge(1.e0) + pt2_data % overlap= 0.d0 + pt2_data % variance = huge(1.e0) + + if (s2_eig) then + call make_s2_eigenfunction + endif + print_pt2 = .False. + call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2) +! call routine_save_right + + if (N_det > N_det_max) then + psi_det(1:N_int,1:2,1:N_det) = psi_det_sorted_tc_gen(1:N_int,1:2,1:N_det) + psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_gen(1:N_det,1:N_states) + N_det = N_det_max + soft_touch N_det psi_det psi_coef + if (s2_eig) then + call make_s2_eigenfunction + endif + print_pt2 = .False. + call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2) + endif + + allocate(ept2(1000),pt1(1000),extrap_energy(100)) + + correlation_energy_ratio = 0.d0 + +! thresh_it_dav = 5.d-5 +! soft_touch thresh_it_dav + + print_pt2 = .True. + to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor) + to_select = max(N_states_diag, to_select) + + E_denom = E_tc ! TC Energy of the current wave function + call pt2_dealloc(pt2_data) + call pt2_dealloc(pt2_data_err) + call pt2_alloc(pt2_data, N_states) + call pt2_alloc(pt2_data_err, N_states) + call ZMQ_pt2(E_denom, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection + + N_iter += 1 + + call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2) + +end + diff --git a/src/cipsi_tc_bi_ortho/pt2_stoch_routines.irp.f b/src/cipsi_tc_bi_ortho/pt2_stoch_routines.irp.f new file mode 100644 index 00000000..e146efb1 --- /dev/null +++ b/src/cipsi_tc_bi_ortho/pt2_stoch_routines.irp.f @@ -0,0 +1,869 @@ +BEGIN_PROVIDER [ integer, pt2_stoch_istate ] + implicit none + BEGIN_DOC + ! State for stochatsic PT2 + END_DOC + pt2_stoch_istate = 1 +END_PROVIDER + + BEGIN_PROVIDER [ integer, pt2_F, (N_det_generators) ] +&BEGIN_PROVIDER [ integer, pt2_n_tasks_max ] + implicit none + logical, external :: testTeethBuilding + integer :: i,j + pt2_n_tasks_max = elec_alpha_num*elec_alpha_num + elec_alpha_num*elec_beta_num - n_core_orb*2 + pt2_n_tasks_max = min(pt2_n_tasks_max,1+N_det_generators/10000) + call write_int(6,pt2_n_tasks_max,'pt2_n_tasks_max') + + pt2_F(:) = max(int(sqrt(float(pt2_n_tasks_max))),1) + do i=1,pt2_n_0(1+pt2_N_teeth/4) + pt2_F(i) = pt2_n_tasks_max*pt2_min_parallel_tasks + enddo + do i=1+pt2_n_0(pt2_N_teeth-pt2_N_teeth/4), pt2_n_0(pt2_N_teeth-pt2_N_teeth/10) + pt2_F(i) = pt2_min_parallel_tasks + enddo + do i=1+pt2_n_0(pt2_N_teeth-pt2_N_teeth/10), N_det_generators + pt2_F(i) = 1 + enddo + +END_PROVIDER + + BEGIN_PROVIDER [ integer, pt2_N_teeth ] +&BEGIN_PROVIDER [ integer, pt2_minDetInFirstTeeth ] + implicit none + logical, external :: testTeethBuilding + + if(N_det_generators < 500) then + pt2_minDetInFirstTeeth = 1 + pt2_N_teeth = 1 + else + pt2_minDetInFirstTeeth = min(5, N_det_generators) + do pt2_N_teeth=100,2,-1 + if(testTeethBuilding(pt2_minDetInFirstTeeth, pt2_N_teeth)) exit + end do + end if + call write_int(6,pt2_N_teeth,'Number of comb teeth') +END_PROVIDER + + +logical function testTeethBuilding(minF, N) + implicit none + integer, intent(in) :: minF, N + integer :: n0, i + double precision :: u0, Wt, r + + double precision, allocatable :: tilde_w(:), tilde_cW(:) + integer, external :: dress_find_sample + + double precision :: rss + double precision, external :: memory_of_double, memory_of_int + + rss = memory_of_double(2*N_det_generators+1) + call check_mem(rss,irp_here) + + allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators)) + + double precision :: norm2 + norm2 = 0.d0 + do i=N_det_generators,1,-1 + tilde_w(i) = psi_coef_sorted_tc_gen(i,pt2_stoch_istate) * & + psi_coef_sorted_tc_gen(i,pt2_stoch_istate) + norm2 = norm2 + tilde_w(i) + enddo + + f = 1.d0/norm2 + tilde_w(:) = tilde_w(:) * f + + tilde_cW(0) = -1.d0 + do i=1,N_det_generators + tilde_cW(i) = tilde_cW(i-1) + tilde_w(i) + enddo + tilde_cW(:) = tilde_cW(:) + 1.d0 + deallocate(tilde_w) + + n0 = 0 + testTeethBuilding = .false. + double precision :: f + integer :: minFN + minFN = N_det_generators - minF * N + f = 1.d0/dble(N) + do + u0 = tilde_cW(n0) + r = tilde_cW(n0 + minF) + Wt = (1d0 - u0) * f + if (dabs(Wt) <= 1.d-3) then + exit + endif + if(Wt >= r - u0) then + testTeethBuilding = .true. + exit + end if + n0 += 1 + if(n0 > minFN) then + exit + end if + end do + deallocate(tilde_cW) + +end function + + + +subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in) + use f77_zmq + use selection_types + + implicit none + + integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull + integer, intent(in) :: N_in +! integer, intent(inout) :: N_in + double precision, intent(in) :: relative_error, E(N_states) + type(pt2_type), intent(inout) :: pt2_data, pt2_data_err +! + integer :: i, N + + double precision :: state_average_weight_save(N_states), w(N_states,4) + integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket + type(selection_buffer) :: b + + PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique + PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order + PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns + PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp_tc psi_det_sorted_tc + PROVIDE psi_det_hii selection_weight pseudo_sym + PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max + PROVIDE excitation_beta_max excitation_alpha_max excitation_max + PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp + + if (h0_type == 'CFG') then + PROVIDE psi_configuration_hii det_to_configuration + endif + + if (N_det <= max(4,N_states) .or. pt2_N_teeth < 2) then + print*,'ZMQ_selection' + call ZMQ_selection(N_in, pt2_data) + else + print*,'else ZMQ_selection' + + N = max(N_in,1) * N_states + state_average_weight_save(:) = state_average_weight(:) + if (int(N,8)*2_8 > huge(1)) then + print *, irp_here, ': integer too large' + stop -1 + endif + call create_selection_buffer(N, N*2, b) + ASSERT (associated(b%det)) + ASSERT (associated(b%val)) + + do pt2_stoch_istate=1,N_states + state_average_weight(:) = 0.d0 + state_average_weight(pt2_stoch_istate) = 1.d0 + TOUCH state_average_weight pt2_stoch_istate selection_weight + + PROVIDE nproc pt2_F mo_two_e_integrals_in_map mo_one_e_integrals pt2_w + PROVIDE psi_selectors pt2_u pt2_J pt2_R + call new_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2') + + integer, external :: zmq_put_psi + integer, external :: zmq_put_N_det_generators + integer, external :: zmq_put_N_det_selectors + integer, external :: zmq_put_dvector + integer, external :: zmq_put_ivector + if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then + stop 'Unable to put psi on ZMQ server' + endif + if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then + stop 'Unable to put N_det_generators on ZMQ server' + endif + if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then + stop 'Unable to put N_det_selectors on ZMQ server' + endif + if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',pt2_e0_denominator,size(pt2_e0_denominator)) == -1) then + stop 'Unable to put energy on ZMQ server' + endif + if (zmq_put_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) then + stop 'Unable to put state_average_weight on ZMQ server' + endif + if (zmq_put_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) then + stop 'Unable to put selection_weight on ZMQ server' + endif + if (zmq_put_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) then + stop 'Unable to put pt2_stoch_istate on ZMQ server' + endif + if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',(/threshold_generators/),1) == -1) then + stop 'Unable to put threshold_generators on ZMQ server' + endif + + + integer, external :: add_task_to_taskserver + character(300000) :: task + + integer :: j,k,ipos,ifirst + ifirst=0 + + ipos=0 + do i=1,N_det_generators + if (pt2_F(i) > 1) then + ipos += 1 + endif + enddo + call write_int(6,sum(pt2_F),'Number of tasks') + call write_int(6,ipos,'Number of fragmented tasks') + + ipos=1 + do i= 1, N_det_generators + do j=1,pt2_F(pt2_J(i)) + write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, pt2_J(i), N_in + ipos += 30 + if (ipos > 300000-30) then + if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then + stop 'Unable to add task to task server' + endif + ipos=1 + if (ifirst == 0) then + ifirst=1 + if (zmq_set_running(zmq_to_qp_run_socket) == -1) then + print *, irp_here, ': Failed in zmq_set_running' + endif + endif + endif + end do + enddo + if (ipos > 1) then + if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then + stop 'Unable to add task to task server' + endif + endif + + integer, external :: zmq_set_running + if (zmq_set_running(zmq_to_qp_run_socket) == -1) then + print *, irp_here, ': Failed in zmq_set_running' + endif + + + double precision :: mem_collector, mem, rss + + call resident_memory(rss) + + mem_collector = 8.d0 * & ! bytes + ( 1.d0*pt2_n_tasks_max & ! task_id, index + + 0.635d0*N_det_generators & ! f,d + + pt2_n_tasks_max*pt2_type_size(N_states) & ! pt2_data_task + + N_det_generators*pt2_type_size(N_states) & ! pt2_data_I + + 4.d0*(pt2_N_teeth+1) & ! S, S2, T2, T3 + + 1.d0*(N_int*2.d0*N + N) & ! selection buffer + + 1.d0*(N_int*2.d0*N + N) & ! sort selection buffer + ) / 1024.d0**3 + + integer :: nproc_target, ii + nproc_target = nthreads_pt2 + ii = min(N_det, (elec_alpha_num*(mo_num-elec_alpha_num))**2) + + do + mem = mem_collector + & ! + nproc_target * 8.d0 * & ! bytes + ( 0.5d0*pt2_n_tasks_max & ! task_id + + 64.d0*pt2_n_tasks_max & ! task + + pt2_type_size(N_states)*pt2_n_tasks_max*N_states & ! pt2, variance, overlap + + 1.d0*pt2_n_tasks_max & ! i_generator, subset + + 1.d0*(N_int*2.d0*ii+ ii) & ! selection buffer + + 1.d0*(N_int*2.d0*ii+ ii) & ! sort selection buffer + + 2.0d0*(ii) & ! preinteresting, interesting, + ! prefullinteresting, fullinteresting + + 2.0d0*(N_int*2*ii) & ! minilist, fullminilist + + 1.0d0*(N_states*mo_num*mo_num) & ! mat + ) / 1024.d0**3 + + if (nproc_target == 0) then + call check_mem(mem,irp_here) + nproc_target = 1 + exit + endif + + if (mem+rss < qp_max_mem) then + exit + endif + + nproc_target = nproc_target - 1 + + enddo + call write_int(6,nproc_target,'Number of threads for PT2') + call write_double(6,mem,'Memory (Gb)') + + call omp_set_max_active_levels(1) + + + print '(A)', '========== ======================= ===================== ===================== ===========' + print '(A)', ' Samples Energy Variance Norm^2 Seconds' + print '(A)', '========== ======================= ===================== ===================== ===========' + + PROVIDE global_selection_buffer + + !$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc_target+1) & + !$OMP PRIVATE(i) + i = omp_get_thread_num() + if (i==0) then + + call pt2_collector(zmq_socket_pull, E(pt2_stoch_istate),relative_error, pt2_data, pt2_data_err, b, N) + pt2_data % rpt2(pt2_stoch_istate) = & + pt2_data % pt2(pt2_stoch_istate)/(1.d0+pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate)) + + !TODO : We should use here the correct formula for the error of X/Y + pt2_data_err % rpt2(pt2_stoch_istate) = & + pt2_data_err % pt2(pt2_stoch_istate)/(1.d0 + pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate)) + + else + call pt2_slave_inproc(i) + endif + !$OMP END PARALLEL + call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2') + call omp_set_max_active_levels(8) + + print '(A)', '========== ======================= ===================== ===================== ===========' + + do k=1,N_states + pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate) + enddo + SOFT_TOUCH pt2_overlap + + enddo + FREE pt2_stoch_istate + + ! Symmetrize overlap + do j=2,N_states + do i=1,j-1 + pt2_overlap(i,j) = 0.5d0 * (pt2_overlap(i,j) + pt2_overlap(j,i)) + pt2_overlap(j,i) = pt2_overlap(i,j) + enddo + enddo + + print *, 'Overlap of perturbed states:' + do k=1,N_states + print *, pt2_overlap(k,:) + enddo + print *, '-------' + + if (N_in > 0) then + b%cur = min(N_in,b%cur) + if (s2_eig) then + call make_selection_buffer_s2(b) + else + call remove_duplicates_in_selection_buffer(b) + endif + call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) + endif + call delete_selection_buffer(b) + + state_average_weight(:) = state_average_weight_save(:) + TOUCH state_average_weight + call update_pt2_and_variance_weights(pt2_data, N_states) + endif + + +end subroutine + + +subroutine pt2_slave_inproc(i) + implicit none + integer, intent(in) :: i + + PROVIDE global_selection_buffer + call run_pt2_slave(1,i,pt2_e0_denominator) +end + + +subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_err, b, N_) + use f77_zmq + use selection_types + use bitmasks + implicit none + + + integer(ZMQ_PTR), intent(in) :: zmq_socket_pull + double precision, intent(in) :: relative_error, E + type(pt2_type), intent(inout) :: pt2_data, pt2_data_err + type(selection_buffer), intent(inout) :: b + integer, intent(in) :: N_ + + type(pt2_type), allocatable :: pt2_data_task(:) + type(pt2_type), allocatable :: pt2_data_I(:) + type(pt2_type), allocatable :: pt2_data_S(:) + type(pt2_type), allocatable :: pt2_data_S2(:) + type(pt2_type) :: pt2_data_teeth + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + integer, external :: zmq_delete_tasks_async_send + integer, external :: zmq_delete_tasks_async_recv + integer, external :: zmq_abort + integer, external :: pt2_find_sample_lr + + PROVIDE pt2_stoch_istate + + integer :: more, n, i, p, c, t, n_tasks, U + integer, allocatable :: task_id(:) + integer, allocatable :: index(:) + + double precision :: v, x, x2, x3, avg, avg2, avg3(N_states), eqt, E0, v0, n0(N_states) + double precision :: eqta(N_states) + double precision :: time, time1, time0 + + integer, allocatable :: f(:) + logical, allocatable :: d(:) + logical :: do_exit, stop_now, sending + logical, external :: qp_stop + type(selection_buffer) :: b2 + + + double precision :: rss + double precision, external :: memory_of_double, memory_of_int + + sending =.False. + + rss = memory_of_int(pt2_n_tasks_max*2+N_det_generators*2) + rss += memory_of_double(N_states*N_det_generators)*3.d0 + rss += memory_of_double(N_states*pt2_n_tasks_max)*3.d0 + rss += memory_of_double(pt2_N_teeth+1)*4.d0 + call check_mem(rss,irp_here) + + ! If an allocation is added here, the estimate of the memory should also be + ! updated in ZMQ_pt2 + allocate(task_id(pt2_n_tasks_max), index(pt2_n_tasks_max), f(N_det_generators)) + allocate(d(N_det_generators+1)) + allocate(pt2_data_task(pt2_n_tasks_max)) + allocate(pt2_data_I(N_det_generators)) + allocate(pt2_data_S(pt2_N_teeth+1)) + allocate(pt2_data_S2(pt2_N_teeth+1)) + + + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + call create_selection_buffer(N_, N_*2, b2) + + + pt2_data % pt2(pt2_stoch_istate) = -huge(1.) + pt2_data_err % pt2(pt2_stoch_istate) = huge(1.) + pt2_data % variance(pt2_stoch_istate) = huge(1.) + pt2_data_err % variance(pt2_stoch_istate) = huge(1.) + pt2_data % overlap(:,pt2_stoch_istate) = 0.d0 + pt2_data_err % overlap(:,pt2_stoch_istate) = huge(1.) + n = 1 + t = 0 + U = 0 + do i=1,pt2_n_tasks_max + call pt2_alloc(pt2_data_task(i),N_states) + enddo + do i=1,pt2_N_teeth+1 + call pt2_alloc(pt2_data_S(i),N_states) + call pt2_alloc(pt2_data_S2(i),N_states) + enddo + do i=1,N_det_generators + call pt2_alloc(pt2_data_I(i),N_states) + enddo + f(:) = pt2_F(:) + d(:) = .false. + n_tasks = 0 + E0 = E + v0 = 0.d0 + n0(:) = 0.d0 + more = 1 + call wall_time(time0) + time1 = time0 + + do_exit = .false. + stop_now = .false. + do while (n <= N_det_generators) + if(f(pt2_J(n)) == 0) then + d(pt2_J(n)) = .true. + do while(d(U+1)) + U += 1 + end do + + ! Deterministic part + do while(t <= pt2_N_teeth) + if(U >= pt2_n_0(t+1)) then + t=t+1 + E0 = 0.d0 + v0 = 0.d0 + n0(:) = 0.d0 + do i=pt2_n_0(t),1,-1 + E0 += pt2_data_I(i) % pt2(pt2_stoch_istate) + v0 += pt2_data_I(i) % variance(pt2_stoch_istate) + n0(:) += pt2_data_I(i) % overlap(:,pt2_stoch_istate) + end do + else + exit + end if + end do + + ! Add Stochastic part + c = pt2_R(n) + if(c > 0) then + + call pt2_alloc(pt2_data_teeth,N_states) + do p=pt2_N_teeth, 1, -1 + v = pt2_u_0 + pt2_W_T * (pt2_u(c) + dble(p-1)) + i = pt2_find_sample_lr(v, pt2_cW,pt2_n_0(p),pt2_n_0(p+1)) + v = pt2_W_T / pt2_w(i) + call pt2_add ( pt2_data_teeth, v, pt2_data_I(i) ) + call pt2_add ( pt2_data_S(p), 1.d0, pt2_data_teeth ) + call pt2_add2( pt2_data_S2(p), 1.d0, pt2_data_teeth ) + enddo + call pt2_dealloc(pt2_data_teeth) + + avg = E0 + pt2_data_S(t) % pt2(pt2_stoch_istate) / dble(c) + avg2 = v0 + pt2_data_S(t) % variance(pt2_stoch_istate) / dble(c) + avg3(:) = n0(:) + pt2_data_S(t) % overlap(:,pt2_stoch_istate) / dble(c) + if ((avg /= 0.d0) .or. (n == N_det_generators) ) then + do_exit = .true. + endif + if (qp_stop()) then + stop_now = .True. + endif + pt2_data % pt2(pt2_stoch_istate) = avg + pt2_data % variance(pt2_stoch_istate) = avg2 + pt2_data % overlap(:,pt2_stoch_istate) = avg3(:) + call wall_time(time) + ! 1/(N-1.5) : see Brugger, The American Statistician (23) 4 p. 32 (1969) + if(c > 2) then + eqt = dabs((pt2_data_S2(t) % pt2(pt2_stoch_istate) / c) - (pt2_data_S(t) % pt2(pt2_stoch_istate)/c)**2) ! dabs for numerical stability + eqt = sqrt(eqt / (dble(c) - 1.5d0)) + pt2_data_err % pt2(pt2_stoch_istate) = eqt + + eqt = dabs((pt2_data_S2(t) % variance(pt2_stoch_istate) / c) - (pt2_data_S(t) % variance(pt2_stoch_istate)/c)**2) ! dabs for numerical stability + eqt = sqrt(eqt / (dble(c) - 1.5d0)) + pt2_data_err % variance(pt2_stoch_istate) = eqt + + eqta(:) = dabs((pt2_data_S2(t) % overlap(:,pt2_stoch_istate) / c) - (pt2_data_S(t) % overlap(:,pt2_stoch_istate)/c)**2) ! dabs for numerical stability + eqta(:) = sqrt(eqta(:) / (dble(c) - 1.5d0)) + pt2_data_err % overlap(:,pt2_stoch_istate) = eqta(:) + + + if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then + time1 = time + print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.4)', c, & + pt2_data % pt2(pt2_stoch_istate) +E, & + pt2_data_err % pt2(pt2_stoch_istate), & + pt2_data % variance(pt2_stoch_istate), & + pt2_data_err % variance(pt2_stoch_istate), & + pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate), & + pt2_data_err % overlap(pt2_stoch_istate,pt2_stoch_istate), & + time-time0 + if (stop_now .or. ( & + (do_exit .and. (dabs(pt2_data_err % pt2(pt2_stoch_istate)) / & + (1.d-20 + dabs(pt2_data % pt2(pt2_stoch_istate)) ) <= relative_error))) ) then + if (zmq_abort(zmq_to_qp_run_socket) == -1) then + call sleep(10) + if (zmq_abort(zmq_to_qp_run_socket) == -1) then + print *, irp_here, ': Error in sending abort signal (2)' + endif + endif + endif + endif + endif + end if + n += 1 + else if(more == 0) then + exit + else + call pull_pt2_results(zmq_socket_pull, index, pt2_data_task, task_id, n_tasks, b2) + if(n_tasks > pt2_n_tasks_max)then + print*,'PB !!!' + print*,'If you see this, send a bug report with the following content' + print*,irp_here + print*,'n_tasks,pt2_n_tasks_max = ',n_tasks,pt2_n_tasks_max + stop -1 + endif + if (zmq_delete_tasks_async_send(zmq_to_qp_run_socket,task_id,n_tasks,sending) == -1) then + stop 'PT2: Unable to delete tasks (send)' + endif + do i=1,n_tasks + if(index(i).gt.size(pt2_data_I,1).or.index(i).lt.1)then + print*,'PB !!!' + print*,'If you see this, send a bug report with the following content' + print*,irp_here + print*,'i,index(i),size(pt2_data_I,1) = ',i,index(i),size(pt2_data_I,1) + stop -1 + endif + call pt2_add(pt2_data_I(index(i)),1.d0,pt2_data_task(i)) + f(index(i)) -= 1 + end do + do i=1, b2%cur + ! We assume the pulled buffer is sorted + if (b2%val(i) > b%mini) exit + call add_to_selection_buffer(b, b2%det(1,1,i), b2%val(i)) + end do + if (zmq_delete_tasks_async_recv(zmq_to_qp_run_socket,more,sending) == -1) then + stop 'PT2: Unable to delete tasks (recv)' + endif + end if + end do + do i=1,N_det_generators + call pt2_dealloc(pt2_data_I(i)) + enddo + do i=1,pt2_N_teeth+1 + call pt2_dealloc(pt2_data_S(i)) + call pt2_dealloc(pt2_data_S2(i)) + enddo + do i=1,pt2_n_tasks_max + call pt2_dealloc(pt2_data_task(i)) + enddo +!print *, 'deleting b2' + call delete_selection_buffer(b2) +!print *, 'sorting b' + call sort_selection_buffer(b) +!print *, 'done' + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + +end subroutine + + +integer function pt2_find_sample(v, w) + implicit none + double precision, intent(in) :: v, w(0:N_det_generators) + integer, external :: pt2_find_sample_lr + + pt2_find_sample = pt2_find_sample_lr(v, w, 0, N_det_generators) +end function + + +integer function pt2_find_sample_lr(v, w, l_in, r_in) + implicit none + double precision, intent(in) :: v, w(0:N_det_generators) + integer, intent(in) :: l_in,r_in + integer :: i,l,r + + l=l_in + r=r_in + + do while(r-l > 1) + i = shiftr(r+l,1) + if(w(i) < v) then + l = i + else + r = i + end if + end do + i = r + do r=i+1,N_det_generators + if (w(r) /= w(i)) then + exit + endif + enddo + pt2_find_sample_lr = r-1 +end function + + +BEGIN_PROVIDER [ integer, pt2_n_tasks ] + implicit none + BEGIN_DOC + ! Number of parallel tasks for the Monte Carlo + END_DOC + pt2_n_tasks = N_det_generators +END_PROVIDER + +BEGIN_PROVIDER[ double precision, pt2_u, (N_det_generators)] + implicit none + integer, allocatable :: seed(:) + integer :: m,i + call random_seed(size=m) + allocate(seed(m)) + do i=1,m + seed(i) = i + enddo + call random_seed(put=seed) + deallocate(seed) + + call RANDOM_NUMBER(pt2_u) + END_PROVIDER + + BEGIN_PROVIDER[ integer, pt2_J, (N_det_generators)] +&BEGIN_PROVIDER[ integer, pt2_R, (N_det_generators)] + implicit none + BEGIN_DOC +! pt2_J contains the list of generators after ordering them according to the +! Monte Carlo sampling. +! +! pt2_R(i) is the number of combs drawn when determinant i is computed. + END_DOC + integer :: N_c, N_j + integer :: U, t, i + double precision :: v + integer, external :: pt2_find_sample_lr + + logical, allocatable :: pt2_d(:) + integer :: m,l,r,k + integer :: ncache + integer, allocatable :: ii(:,:) + double precision :: dt + + ncache = min(N_det_generators,10000) + + double precision :: rss + double precision, external :: memory_of_double, memory_of_int + rss = memory_of_int(ncache)*dble(pt2_N_teeth) + memory_of_int(N_det_generators) + call check_mem(rss,irp_here) + + allocate(ii(pt2_N_teeth,ncache),pt2_d(N_det_generators)) + + pt2_R(:) = 0 + pt2_d(:) = .false. + N_c = 0 + N_j = pt2_n_0(1) + do i=1,N_j + pt2_d(i) = .true. + pt2_J(i) = i + end do + + U = 0 + do while(N_j < pt2_n_tasks) + + if (N_c+ncache > N_det_generators) then + ncache = N_det_generators - N_c + endif + + !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(dt,v,t,k) + do k=1, ncache + dt = pt2_u_0 + do t=1, pt2_N_teeth + v = dt + pt2_W_T *pt2_u(N_c+k) + dt = dt + pt2_W_T + ii(t,k) = pt2_find_sample_lr(v, pt2_cW,pt2_n_0(t),pt2_n_0(t+1)) + end do + enddo + !$OMP END PARALLEL DO + + do k=1,ncache + !ADD_COMB + N_c = N_c+1 + do t=1, pt2_N_teeth + i = ii(t,k) + if(.not. pt2_d(i)) then + N_j += 1 + pt2_J(N_j) = i + pt2_d(i) = .true. + end if + end do + + pt2_R(N_j) = N_c + + !FILL_TOOTH + do while(U < N_det_generators) + U += 1 + if(.not. pt2_d(U)) then + N_j += 1 + pt2_J(N_j) = U + pt2_d(U) = .true. + exit + end if + end do + if (N_j >= pt2_n_tasks) exit + end do + enddo + + if(N_det_generators > 1) then + pt2_R(N_det_generators-1) = 0 + pt2_R(N_det_generators) = N_c + end if + + deallocate(ii,pt2_d) + +END_PROVIDER + + + + BEGIN_PROVIDER [ double precision, pt2_w, (N_det_generators) ] +&BEGIN_PROVIDER [ double precision, pt2_cW, (0:N_det_generators) ] +&BEGIN_PROVIDER [ double precision, pt2_W_T ] +&BEGIN_PROVIDER [ double precision, pt2_u_0 ] +&BEGIN_PROVIDER [ integer, pt2_n_0, (pt2_N_teeth+1) ] + implicit none + integer :: i, t + double precision, allocatable :: tilde_w(:), tilde_cW(:) + double precision :: r, tooth_width + integer, external :: pt2_find_sample + + double precision :: rss + double precision, external :: memory_of_double, memory_of_int + rss = memory_of_double(2*N_det_generators+1) + call check_mem(rss,irp_here) + + if (N_det_generators == 1) then + + pt2_w(1) = 1.d0 + pt2_cw(1) = 1.d0 + pt2_u_0 = 1.d0 + pt2_W_T = 0.d0 + pt2_n_0(1) = 0 + pt2_n_0(2) = 1 + + else + + allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators)) + + tilde_cW(0) = 0d0 + + do i=1,N_det_generators + tilde_w(i) = psi_coef_sorted_tc_gen(i,pt2_stoch_istate)**2 !+ 1.d-20 + enddo + + double precision :: norm2 + norm2 = 0.d0 + do i=N_det_generators,1,-1 + norm2 += tilde_w(i) + enddo + + tilde_w(:) = tilde_w(:) / norm2 + + tilde_cW(0) = -1.d0 + do i=1,N_det_generators + tilde_cW(i) = tilde_cW(i-1) + tilde_w(i) + enddo + tilde_cW(:) = tilde_cW(:) + 1.d0 + + pt2_n_0(1) = 0 + do + pt2_u_0 = tilde_cW(pt2_n_0(1)) + r = tilde_cW(pt2_n_0(1) + pt2_minDetInFirstTeeth) + pt2_W_T = (1d0 - pt2_u_0) / dble(pt2_N_teeth) + if(pt2_W_T >= r - pt2_u_0) then + exit + end if + pt2_n_0(1) += 1 + if(N_det_generators - pt2_n_0(1) < pt2_minDetInFirstTeeth * pt2_N_teeth) then + print *, "teeth building failed" + stop -1 + end if + end do + + do t=2, pt2_N_teeth + r = pt2_u_0 + pt2_W_T * dble(t-1) + pt2_n_0(t) = pt2_find_sample(r, tilde_cW) + end do + pt2_n_0(pt2_N_teeth+1) = N_det_generators + + pt2_w(:pt2_n_0(1)) = tilde_w(:pt2_n_0(1)) + do t=1, pt2_N_teeth + tooth_width = tilde_cW(pt2_n_0(t+1)) - tilde_cW(pt2_n_0(t)) + if (tooth_width == 0.d0) then + tooth_width = sum(tilde_w(pt2_n_0(t):pt2_n_0(t+1))) + endif + ASSERT(tooth_width > 0.d0) + do i=pt2_n_0(t)+1, pt2_n_0(t+1) + pt2_w(i) = tilde_w(i) * pt2_W_T / tooth_width + end do + end do + + pt2_cW(0) = 0d0 + do i=1,N_det_generators + pt2_cW(i) = pt2_cW(i-1) + pt2_w(i) + end do + pt2_n_0(pt2_N_teeth+1) = N_det_generators + + endif +END_PROVIDER + + + + + diff --git a/src/cipsi_tc_bi_ortho/pt2_type.irp.f b/src/cipsi_tc_bi_ortho/pt2_type.irp.f new file mode 100644 index 00000000..ee90d421 --- /dev/null +++ b/src/cipsi_tc_bi_ortho/pt2_type.irp.f @@ -0,0 +1,128 @@ +subroutine pt2_alloc(pt2_data,N) + implicit none + use selection_types + type(pt2_type), intent(inout) :: pt2_data + integer, intent(in) :: N + integer :: k + + allocate(pt2_data % pt2(N) & + ,pt2_data % variance(N) & + ,pt2_data % rpt2(N) & + ,pt2_data % overlap(N,N) & + ) + + pt2_data % pt2(:) = 0.d0 + pt2_data % variance(:) = 0.d0 + pt2_data % rpt2(:) = 0.d0 + pt2_data % overlap(:,:) = 0.d0 + +end subroutine + +subroutine pt2_dealloc(pt2_data) + implicit none + use selection_types + type(pt2_type), intent(inout) :: pt2_data + deallocate(pt2_data % pt2 & + ,pt2_data % variance & + ,pt2_data % rpt2 & + ,pt2_data % overlap & + ) +end subroutine + +subroutine pt2_add(p1, w, p2) + implicit none + use selection_types + BEGIN_DOC +! p1 += w * p2 + END_DOC + type(pt2_type), intent(inout) :: p1 + double precision, intent(in) :: w + type(pt2_type), intent(in) :: p2 + + if (w == 1.d0) then + + p1 % pt2(:) = p1 % pt2(:) + p2 % pt2(:) + p1 % rpt2(:) = p1 % rpt2(:) + p2 % rpt2(:) + p1 % variance(:) = p1 % variance(:) + p2 % variance(:) + p1 % overlap(:,:) = p1 % overlap(:,:) + p2 % overlap(:,:) + + else + + p1 % pt2(:) = p1 % pt2(:) + w * p2 % pt2(:) + p1 % rpt2(:) = p1 % rpt2(:) + w * p2 % rpt2(:) + p1 % variance(:) = p1 % variance(:) + w * p2 % variance(:) + p1 % overlap(:,:) = p1 % overlap(:,:) + w * p2 % overlap(:,:) + + endif + +end subroutine + + +subroutine pt2_add2(p1, w, p2) + implicit none + use selection_types + BEGIN_DOC +! p1 += w * p2**2 + END_DOC + type(pt2_type), intent(inout) :: p1 + double precision, intent(in) :: w + type(pt2_type), intent(in) :: p2 + + if (w == 1.d0) then + + p1 % pt2(:) = p1 % pt2(:) + p2 % pt2(:) * p2 % pt2(:) + p1 % rpt2(:) = p1 % rpt2(:) + p2 % rpt2(:) * p2 % rpt2(:) + p1 % variance(:) = p1 % variance(:) + p2 % variance(:) * p2 % variance(:) + p1 % overlap(:,:) = p1 % overlap(:,:) + p2 % overlap(:,:) * p2 % overlap(:,:) + + else + + p1 % pt2(:) = p1 % pt2(:) + w * p2 % pt2(:) * p2 % pt2(:) + p1 % rpt2(:) = p1 % rpt2(:) + w * p2 % rpt2(:) * p2 % rpt2(:) + p1 % variance(:) = p1 % variance(:) + w * p2 % variance(:) * p2 % variance(:) + p1 % overlap(:,:) = p1 % overlap(:,:) + w * p2 % overlap(:,:) * p2 % overlap(:,:) + + endif + +end subroutine + + +subroutine pt2_serialize(pt2_data, n, x) + implicit none + use selection_types + type(pt2_type), intent(in) :: pt2_data + integer, intent(in) :: n + double precision, intent(out) :: x(*) + + integer :: i,k,n2 + + n2 = n*n + x(1:n) = pt2_data % pt2(1:n) + k=n + x(k+1:k+n) = pt2_data % rpt2(1:n) + k=k+n + x(k+1:k+n) = pt2_data % variance(1:n) + k=k+n + x(k+1:k+n2) = reshape(pt2_data % overlap(1:n,1:n), (/ n2 /)) + +end + +subroutine pt2_deserialize(pt2_data, n, x) + implicit none + use selection_types + type(pt2_type), intent(inout) :: pt2_data + integer, intent(in) :: n + double precision, intent(in) :: x(*) + + integer :: i,k,n2 + + n2 = n*n + pt2_data % pt2(1:n) = x(1:n) + k=n + pt2_data % rpt2(1:n) = x(k+1:k+n) + k=k+n + pt2_data % variance(1:n) = x(k+1:k+n) + k=k+n + pt2_data % overlap(1:n,1:n) = reshape(x(k+1:k+n2), (/ n, n /)) + +end diff --git a/src/cipsi_tc_bi_ortho/run_pt2_slave.irp.f b/src/cipsi_tc_bi_ortho/run_pt2_slave.irp.f new file mode 100644 index 00000000..aa6546e7 --- /dev/null +++ b/src/cipsi_tc_bi_ortho/run_pt2_slave.irp.f @@ -0,0 +1,549 @@ + use omp_lib + use selection_types + use f77_zmq +BEGIN_PROVIDER [ integer(omp_lock_kind), global_selection_buffer_lock ] + use omp_lib + implicit none + BEGIN_DOC + ! Global buffer for the OpenMP selection + END_DOC + call omp_init_lock(global_selection_buffer_lock) +END_PROVIDER + +BEGIN_PROVIDER [ type(selection_buffer), global_selection_buffer ] + use omp_lib + implicit none + BEGIN_DOC + ! Global buffer for the OpenMP selection + END_DOC + call omp_set_lock(global_selection_buffer_lock) + call delete_selection_buffer(global_selection_buffer) + call create_selection_buffer(N_det_generators, 2*N_det_generators, & + global_selection_buffer) + call omp_unset_lock(global_selection_buffer_lock) +END_PROVIDER + + +subroutine run_pt2_slave(thread,iproc,energy) + use selection_types + use f77_zmq + implicit none + + double precision, intent(in) :: energy(N_states_diag) + integer, intent(in) :: thread, iproc + if (N_det > 100000 ) then + call run_pt2_slave_large(thread,iproc,energy) + else + call run_pt2_slave_small(thread,iproc,energy) + endif +end + +subroutine run_pt2_slave_small(thread,iproc,energy) + use selection_types + use f77_zmq + implicit none + + double precision, intent(in) :: energy(N_states_diag) + integer, intent(in) :: thread, iproc + integer :: rc, i + + integer :: worker_id, ctask, ltask + character*(512), allocatable :: task(:) + integer, allocatable :: task_id(:) + + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + + integer(ZMQ_PTR), external :: new_zmq_push_socket + integer(ZMQ_PTR) :: zmq_socket_push + + type(selection_buffer) :: b + logical :: done, buffer_ready + + type(pt2_type), allocatable :: pt2_data(:) + integer :: n_tasks, k, N + integer, allocatable :: i_generator(:), subset(:) + + double precision, external :: memory_of_double, memory_of_int + integer :: bsize ! Size of selection buffers + + allocate(task_id(pt2_n_tasks_max), task(pt2_n_tasks_max)) + allocate(pt2_data(pt2_n_tasks_max), i_generator(pt2_n_tasks_max), subset(pt2_n_tasks_max)) + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + + integer, external :: connect_to_taskserver + if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + return + endif + + zmq_socket_push = new_zmq_push_socket(thread) + + b%N = 0 + buffer_ready = .False. + n_tasks = 1 + + done = .False. + do while (.not.done) + + n_tasks = max(1,n_tasks) + n_tasks = min(pt2_n_tasks_max,n_tasks) + + integer, external :: get_tasks_from_taskserver + if (get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task, n_tasks) == -1) then + exit + endif + done = task_id(n_tasks) == 0 + if (done) then + n_tasks = n_tasks-1 + endif + if (n_tasks == 0) exit + + do k=1,n_tasks + call sscanf_ddd(task(k), subset(k), i_generator(k), N) + enddo + if (b%N == 0) then + ! Only first time + bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2) + call create_selection_buffer(bsize, bsize*2, b) + buffer_ready = .True. + else + ASSERT (b%N == bsize) + endif + + double precision :: time0, time1 + call wall_time(time0) + do k=1,n_tasks + call pt2_alloc(pt2_data(k),N_states) + b%cur = 0 + call select_connected(i_generator(k),energy,pt2_data(k),b,subset(k),pt2_F(i_generator(k))) + enddo + call wall_time(time1) + + integer, external :: tasks_done_to_taskserver + if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then + done = .true. + endif + call sort_selection_buffer(b) + call push_pt2_results(zmq_socket_push, i_generator, pt2_data, b, task_id, n_tasks) + do k=1,n_tasks + call pt2_dealloc(pt2_data(k)) + enddo + b%cur=0 + +! ! Try to adjust n_tasks around nproc/2 seconds per job + n_tasks = min(2*n_tasks,int( dble(n_tasks * nproc/2) / (time1 - time0 + 1.d0))) + n_tasks = min(n_tasks, pt2_n_tasks_max) +! n_tasks = 1 + end do + + integer, external :: disconnect_from_taskserver + do i=1,300 + if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) /= -2) exit + call usleep(500) + print *, 'Retry disconnect...' + end do + + call end_zmq_push_socket(zmq_socket_push,thread) + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + if (buffer_ready) then + call delete_selection_buffer(b) + endif + deallocate(pt2_data) +end subroutine + + +subroutine run_pt2_slave_large(thread,iproc,energy) + use selection_types + use f77_zmq + implicit none + + double precision, intent(in) :: energy(N_states_diag) + integer, intent(in) :: thread, iproc + integer :: rc, i + + integer :: worker_id, ctask, ltask + character*(512) :: task + integer :: task_id(1) + + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + + integer(ZMQ_PTR), external :: new_zmq_push_socket + integer(ZMQ_PTR) :: zmq_socket_push + + type(selection_buffer) :: b + logical :: done, buffer_ready + + type(pt2_type) :: pt2_data + integer :: n_tasks, k, N + integer :: i_generator, subset + + integer :: bsize ! Size of selection buffers + logical :: sending + double precision :: time_shift + + PROVIDE global_selection_buffer global_selection_buffer_lock + + call random_number(time_shift) + time_shift = time_shift*15.d0 + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + + integer, external :: connect_to_taskserver + if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + return + endif + + zmq_socket_push = new_zmq_push_socket(thread) + + b%N = 0 + buffer_ready = .False. + n_tasks = 1 + + sending = .False. + done = .False. + double precision :: time0, time1 + call wall_time(time0) + time0 = time0+time_shift + do while (.not.done) + + integer, external :: get_tasks_from_taskserver + if (get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task, n_tasks) == -1) then + exit + endif + done = task_id(1) == 0 + if (done) then + n_tasks = n_tasks-1 + endif + if (n_tasks == 0) exit + + call sscanf_ddd(task, subset, i_generator, N) + if( pt2_F(i_generator) <= 0 .or. pt2_F(i_generator) > N_det ) then + print *, irp_here + stop 'bug in selection' + endif + if (b%N == 0) then + ! Only first time + bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2) + call create_selection_buffer(bsize, bsize*2, b) + buffer_ready = .True. + else + ASSERT (b%N == bsize) + endif + + call pt2_alloc(pt2_data,N_states) + b%cur = 0 + call select_connected(i_generator,energy,pt2_data,b,subset,pt2_F(i_generator)) + + integer, external :: tasks_done_to_taskserver + if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then + done = .true. + endif + call sort_selection_buffer(b) + + call wall_time(time1) +! if (time1-time0 > 15.d0) then + call omp_set_lock(global_selection_buffer_lock) + global_selection_buffer%mini = b%mini + call merge_selection_buffers(b,global_selection_buffer) + b%cur=0 + call omp_unset_lock(global_selection_buffer_lock) + call wall_time(time0) +! endif + + call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending) + if ( iproc == 1 .or. i_generator < 100 .or. done) then + call omp_set_lock(global_selection_buffer_lock) + call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), global_selection_buffer, (/task_id/), 1,sending) + global_selection_buffer%cur = 0 + call omp_unset_lock(global_selection_buffer_lock) + else + call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), b, (/task_id/), 1,sending) + endif + + call pt2_dealloc(pt2_data) + end do + call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending) + + integer, external :: disconnect_from_taskserver + do i=1,300 + if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) /= -2) exit + call sleep(1) + print *, 'Retry disconnect...' + end do + + call end_zmq_push_socket(zmq_socket_push,thread) + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + if (buffer_ready) then + call delete_selection_buffer(b) + endif + FREE global_selection_buffer +end subroutine + + +subroutine push_pt2_results(zmq_socket_push, index, pt2_data, b, task_id, n_tasks) + use selection_types + use f77_zmq + implicit none + + integer(ZMQ_PTR), intent(in) :: zmq_socket_push + type(pt2_type), intent(in) :: pt2_data(n_tasks) + integer, intent(in) :: n_tasks, index(n_tasks), task_id(n_tasks) + type(selection_buffer), intent(inout) :: b + + logical :: sending + sending = .False. + call push_pt2_results_async_send(zmq_socket_push, index, pt2_data, b, task_id, n_tasks, sending) + call push_pt2_results_async_recv(zmq_socket_push, b%mini, sending) +end subroutine + + +subroutine push_pt2_results_async_send(zmq_socket_push, index, pt2_data, b, task_id, n_tasks, sending) + use selection_types + use f77_zmq + implicit none + + integer(ZMQ_PTR), intent(in) :: zmq_socket_push + type(pt2_type), intent(in) :: pt2_data(n_tasks) + integer, intent(in) :: n_tasks, index(n_tasks), task_id(n_tasks) + type(selection_buffer), intent(inout) :: b + logical, intent(inout) :: sending + integer :: rc, i + integer*8 :: rc8 + double precision, allocatable :: pt2_serialized(:,:) + + if (sending) then + print *, irp_here, ': sending is true' + stop -1 + endif + sending = .True. + + rc = f77_zmq_send( zmq_socket_push, n_tasks, 4, ZMQ_SNDMORE) + if (rc == -1) then + print *, irp_here, ': error sending result' + stop 1 + return + else if(rc /= 4) then + stop 'push' + endif + + + rc = f77_zmq_send( zmq_socket_push, index, 4*n_tasks, ZMQ_SNDMORE) + if (rc == -1) then + print *, irp_here, ': error sending result' + stop 2 + return + else if(rc /= 4*n_tasks) then + stop 'push' + endif + + + allocate(pt2_serialized (pt2_type_size(N_states),n_tasks) ) + do i=1,n_tasks + call pt2_serialize(pt2_data(i),N_states,pt2_serialized(1,i)) + enddo + + rc = f77_zmq_send( zmq_socket_push, pt2_serialized, size(pt2_serialized)*8, ZMQ_SNDMORE) + deallocate(pt2_serialized) + if (rc == -1) then + print *, irp_here, ': error sending result' + stop 3 + return + else if(rc /= size(pt2_serialized)*8) then + stop 'push' + endif + + + rc = f77_zmq_send( zmq_socket_push, task_id, n_tasks*4, ZMQ_SNDMORE) + if (rc == -1) then + print *, irp_here, ': error sending result' + stop 6 + return + else if(rc /= 4*n_tasks) then + stop 'push' + endif + + + if (b%cur == 0) then + + rc = f77_zmq_send( zmq_socket_push, b%cur, 4, 0) + if (rc == -1) then + print *, irp_here, ': error sending result' + stop 7 + return + else if(rc /= 4) then + stop 'push' + endif + + else + + rc = f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE) + if (rc == -1) then + print *, irp_here, ': error sending result' + stop 7 + return + else if(rc /= 4) then + stop 'push' + endif + + + rc8 = f77_zmq_send8( zmq_socket_push, b%val, 8_8*int(b%cur,8), ZMQ_SNDMORE) + if (rc8 == -1_8) then + print *, irp_here, ': error sending result' + stop 8 + return + else if(rc8 /= 8_8*int(b%cur,8)) then + stop 'push' + endif + + + rc8 = f77_zmq_send8( zmq_socket_push, b%det, int(bit_kind*N_int*2,8)*int(b%cur,8), 0) + if (rc8 == -1_8) then + print *, irp_here, ': error sending result' + stop 9 + return + else if(rc8 /= int(N_int*2*8,8)*int(b%cur,8)) then + stop 'push' + endif + + endif + +end subroutine + +subroutine push_pt2_results_async_recv(zmq_socket_push,mini,sending) + use selection_types + use f77_zmq + implicit none + + integer(ZMQ_PTR), intent(in) :: zmq_socket_push + double precision, intent(out) :: mini + logical, intent(inout) :: sending + integer :: rc + + if (.not.sending) return + +! Activate is zmq_socket_push is a REQ +IRP_IF ZMQ_PUSH +IRP_ELSE + character*(2) :: ok + rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0) + if (rc == -1) then + print *, irp_here, ': error sending result' + stop 10 + return + else if ((rc /= 2).and.(ok(1:2) /= 'ok')) then + print *, irp_here//': error in receiving ok' + stop -1 + endif + rc = f77_zmq_recv( zmq_socket_push, mini, 8, 0) + if (rc == -1) then + print *, irp_here, ': error sending result' + stop 11 + return + else if (rc /= 8) then + print *, irp_here//': error in receiving mini' + stop 12 + endif +IRP_ENDIF + sending = .False. +end subroutine + + + +subroutine pull_pt2_results(zmq_socket_pull, index, pt2_data, task_id, n_tasks, b) + use selection_types + use f77_zmq + implicit none + integer(ZMQ_PTR), intent(in) :: zmq_socket_pull + type(pt2_type), intent(inout) :: pt2_data(*) + type(selection_buffer), intent(inout) :: b + integer, intent(out) :: index(*) + integer, intent(out) :: n_tasks, task_id(*) + integer :: rc, rn, i + integer*8 :: rc8 + double precision, allocatable :: pt2_serialized(:,:) + + rc = f77_zmq_recv( zmq_socket_pull, n_tasks, 4, 0) + if (rc == -1) then + n_tasks = 1 + task_id(1) = 0 + else if(rc /= 4) then + stop 'pull' + endif + + rc = f77_zmq_recv( zmq_socket_pull, index, 4*n_tasks, 0) + if (rc == -1) then + n_tasks = 1 + task_id(1) = 0 + else if(rc /= 4*n_tasks) then + stop 'pull' + endif + + allocate(pt2_serialized (pt2_type_size(N_states),n_tasks) ) + rc = f77_zmq_recv( zmq_socket_pull, pt2_serialized, 8*size(pt2_serialized)*n_tasks, 0) + if (rc == -1) then + n_tasks = 1 + task_id(1) = 0 + else if(rc /= 8*size(pt2_serialized)) then + stop 'pull' + endif + + do i=1,n_tasks + call pt2_deserialize(pt2_data(i),N_states,pt2_serialized(1,i)) + enddo + deallocate(pt2_serialized) + + rc = f77_zmq_recv( zmq_socket_pull, task_id, n_tasks*4, 0) + if (rc == -1) then + n_tasks = 1 + task_id(1) = 0 + else if(rc /= 4*n_tasks) then + stop 'pull' + endif + + rc = f77_zmq_recv( zmq_socket_pull, b%cur, 4, 0) + if (rc == -1) then + n_tasks = 1 + task_id(1) = 0 + else if(rc /= 4) then + stop 'pull' + endif + + if (b%cur > 0) then + + rc8 = f77_zmq_recv8( zmq_socket_pull, b%val, 8_8*int(b%cur,8), 0) + if (rc8 == -1_8) then + n_tasks = 1 + task_id(1) = 0 + else if(rc8 /= 8_8*int(b%cur,8)) then + stop 'pull' + endif + + rc8 = f77_zmq_recv8( zmq_socket_pull, b%det, int(bit_kind*N_int*2,8)*int(b%cur,8), 0) + if (rc8 == -1_8) then + n_tasks = 1 + task_id(1) = 0 + else if(rc8 /= int(N_int*2*8,8)*int(b%cur,8)) then + stop 'pull' + endif + + endif + +! Activate is zmq_socket_pull is a REP +IRP_IF ZMQ_PUSH +IRP_ELSE + rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, ZMQ_SNDMORE) + if (rc == -1) then + n_tasks = 1 + task_id(1) = 0 + else if (rc /= 2) then + print *, irp_here//': error in sending ok' + stop -1 + endif + rc = f77_zmq_send( zmq_socket_pull, b%mini, 8, 0) +IRP_ENDIF + +end subroutine + diff --git a/src/cipsi_tc_bi_ortho/run_selection_slave.irp.f b/src/cipsi_tc_bi_ortho/run_selection_slave.irp.f new file mode 100644 index 00000000..d351cc79 --- /dev/null +++ b/src/cipsi_tc_bi_ortho/run_selection_slave.irp.f @@ -0,0 +1,255 @@ +subroutine run_selection_slave(thread, iproc, energy) + + use f77_zmq + use selection_types + + implicit none + + double precision, intent(in) :: energy(N_states) + integer, intent(in) :: thread, iproc + + integer :: rc, i + integer :: worker_id, task_id(1), ctask, ltask + character*(512) :: task + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_socket_push + integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR), external :: new_zmq_push_socket + type(selection_buffer) :: buf, buf2 + type(pt2_type) :: pt2_data + logical :: done, buffer_ready + + PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique + PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order + PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns + PROVIDE psi_bilinear_matrix_transp_order N_int pt2_F pseudo_sym + PROVIDE psi_selectors_coef_transp_tc psi_det_sorted_tc weight_selection + + call pt2_alloc(pt2_data,N_states) + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + + integer, external :: connect_to_taskserver + if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + return + endif + + zmq_socket_push = new_zmq_push_socket(thread) + + buf%N = 0 + buffer_ready = .False. + ctask = 1 + + do + integer, external :: get_task_from_taskserver + if (get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task) == -1) then + exit + endif + done = task_id(ctask) == 0 + if (done) then + ctask = ctask - 1 + else + integer :: i_generator, N, subset, bsize + call sscanf_ddd(task, subset, i_generator, N) + if(buf%N == 0) then + ! Only first time + call create_selection_buffer(N, N*2, buf) + buffer_ready = .True. + else + if (N /= buf%N) then + print *, 'N=', N + print *, 'buf%N=', buf%N + print *, 'bug in ', irp_here + stop '-1' + end if + end if + call select_connected(i_generator, energy, pt2_data, buf,subset, pt2_F(i_generator)) + endif + + integer, external :: task_done_to_taskserver + + if(done .or. ctask == size(task_id)) then + do i=1, ctask + if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i)) == -1) then + call usleep(100) + if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i)) == -1) then + ctask = 0 + done = .true. + exit + endif + endif + end do + if(ctask > 0) then + call sort_selection_buffer(buf) +! call merge_selection_buffers(buf,buf2) + call push_selection_results(zmq_socket_push, pt2_data, buf, task_id(1), ctask) + call pt2_dealloc(pt2_data) + call pt2_alloc(pt2_data,N_states) +! buf%mini = buf2%mini + buf%cur = 0 + end if + ctask = 0 + end if + + if(done) exit + ctask = ctask + 1 + end do + + if(ctask > 0) then + call sort_selection_buffer(buf) +! call merge_selection_buffers(buf,buf2) + call push_selection_results(zmq_socket_push, pt2_data, buf, task_id(1), ctask) +! buf%mini = buf2%mini + buf%cur = 0 + end if + ctask = 0 + call pt2_dealloc(pt2_data) + + integer, external :: disconnect_from_taskserver + if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then + continue + endif + + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + call end_zmq_push_socket(zmq_socket_push,thread) + if (buffer_ready) then + call delete_selection_buffer(buf) +! call delete_selection_buffer(buf2) + endif +end subroutine + + +subroutine push_selection_results(zmq_socket_push, pt2_data, b, task_id, ntasks) + use f77_zmq + use selection_types + implicit none + + integer(ZMQ_PTR), intent(in) :: zmq_socket_push + type(pt2_type), intent(in) :: pt2_data + type(selection_buffer), intent(inout) :: b + integer, intent(in) :: ntasks, task_id(*) + integer :: rc + double precision, allocatable :: pt2_serialized(:) + + rc = f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE) + if(rc /= 4) then + print *, 'f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)' + endif + + + allocate(pt2_serialized (pt2_type_size(N_states)) ) + call pt2_serialize(pt2_data,N_states,pt2_serialized) + + rc = f77_zmq_send( zmq_socket_push, pt2_serialized, size(pt2_serialized)*8, ZMQ_SNDMORE) + if (rc == -1) then + print *, irp_here, ': error sending result' + stop 3 + return + else if(rc /= size(pt2_serialized)*8) then + stop 'push' + endif + deallocate(pt2_serialized) + + if (b%cur > 0) then + + rc = f77_zmq_send( zmq_socket_push, b%val(1), 8*b%cur, ZMQ_SNDMORE) + if(rc /= 8*b%cur) then + print *, 'f77_zmq_send( zmq_socket_push, b%val(1), 8*b%cur, ZMQ_SNDMORE)' + endif + + rc = f77_zmq_send( zmq_socket_push, b%det(1,1,1), bit_kind*N_int*2*b%cur, ZMQ_SNDMORE) + if(rc /= bit_kind*N_int*2*b%cur) then + print *, 'f77_zmq_send( zmq_socket_push, b%det(1,1,1), bit_kind*N_int*2*b%cur, ZMQ_SNDMORE)' + endif + + endif + + rc = f77_zmq_send( zmq_socket_push, ntasks, 4, ZMQ_SNDMORE) + if(rc /= 4) then + print *, 'f77_zmq_send( zmq_socket_push, ntasks, 4, ZMQ_SNDMORE)' + endif + + rc = f77_zmq_send( zmq_socket_push, task_id(1), ntasks*4, 0) + if(rc /= 4*ntasks) then + print *, 'f77_zmq_send( zmq_socket_push, task_id(1), ntasks*4, 0)' + endif + +! Activate is zmq_socket_push is a REQ +IRP_IF ZMQ_PUSH +IRP_ELSE + character*(2) :: ok + rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0) + if ((rc /= 2).and.(ok(1:2) /= 'ok')) then + print *, irp_here//': error in receiving ok' + stop -1 + endif +IRP_ENDIF + +end subroutine + + +subroutine pull_selection_results(zmq_socket_pull, pt2_data, val, det, N, task_id, ntasks) + use f77_zmq + use selection_types + implicit none + integer(ZMQ_PTR), intent(in) :: zmq_socket_pull + type(pt2_type), intent(inout) :: pt2_data + double precision, intent(out) :: val(*) + integer(bit_kind), intent(out) :: det(N_int, 2, *) + integer, intent(out) :: N, ntasks, task_id(*) + integer :: rc, rn, i + double precision, allocatable :: pt2_serialized(:) + + rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0) + if(rc /= 4) then + print *, 'f77_zmq_recv( zmq_socket_pull, N, 4, 0)' + endif + + allocate(pt2_serialized (pt2_type_size(N_states)) ) + rc = f77_zmq_recv( zmq_socket_pull, pt2_serialized, 8*size(pt2_serialized), 0) + if (rc == -1) then + ntasks = 1 + task_id(1) = 0 + else if(rc /= 8*size(pt2_serialized)) then + stop 'pull' + endif + + call pt2_deserialize(pt2_data,N_states,pt2_serialized) + deallocate(pt2_serialized) + + if (N>0) then + rc = f77_zmq_recv( zmq_socket_pull, val(1), 8*N, 0) + if(rc /= 8*N) then + print *, 'f77_zmq_recv( zmq_socket_pull, val(1), 8*N, 0)' + endif + + rc = f77_zmq_recv( zmq_socket_pull, det(1,1,1), bit_kind*N_int*2*N, 0) + if(rc /= bit_kind*N_int*2*N) then + print *, 'f77_zmq_recv( zmq_socket_pull, det(1,1,1), bit_kind*N_int*2*N, 0)' + endif + endif + + rc = f77_zmq_recv( zmq_socket_pull, ntasks, 4, 0) + if(rc /= 4) then + print *, 'f77_zmq_recv( zmq_socket_pull, ntasks, 4, 0)' + endif + + rc = f77_zmq_recv( zmq_socket_pull, task_id(1), ntasks*4, 0) + if(rc /= 4*ntasks) then + print *, 'f77_zmq_recv( zmq_socket_pull, task_id(1), ntasks*4, 0)' + endif + +! Activate is zmq_socket_pull is a REP +IRP_IF ZMQ_PUSH +IRP_ELSE + rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0) + if (rc /= 2) then + print *, irp_here//': error in sending ok' + stop -1 + endif +IRP_ENDIF +end subroutine + + + diff --git a/src/cipsi_tc_bi_ortho/selection.irp.f b/src/cipsi_tc_bi_ortho/selection.irp.f new file mode 100644 index 00000000..b293946a --- /dev/null +++ b/src/cipsi_tc_bi_ortho/selection.irp.f @@ -0,0 +1,1028 @@ +use bitmasks + +! --- + +subroutine select_connected(i_generator, E0, pt2_data, b, subset, csubset) + + use bitmasks + use selection_types + + implicit none + integer, intent(in) :: i_generator, subset, csubset + double precision, intent(in) :: E0(N_states) + type(selection_buffer), intent(inout) :: b + type(pt2_type), intent(inout) :: pt2_data + + integer :: k, l + integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2) + double precision, allocatable :: fock_diag_tmp(:,:) + + allocate(fock_diag_tmp(2,mo_num+1)) + + call build_fock_tmp_tc(fock_diag_tmp, psi_det_generators(1,1,i_generator), N_int) + + do k = 1, N_int + hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole), psi_det_generators(k,1,i_generator)) + hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole), psi_det_generators(k,2,i_generator)) + particle_mask(k,1) = iand(generators_bitmask(k,1,s_part), not(psi_det_generators(k,1,i_generator)) ) + particle_mask(k,2) = iand(generators_bitmask(k,2,s_part), not(psi_det_generators(k,2,i_generator)) ) + enddo + call select_singles_and_doubles(i_generator, hole_mask, particle_mask, fock_diag_tmp, E0, pt2_data, b, subset, csubset) + + deallocate(fock_diag_tmp) + +end subroutine select_connected + +! --- + +subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock_diag_tmp, E0, pt2_data, buf, subset, csubset) + + BEGIN_DOC + ! WARNING /!\ : It is assumed that the generators and selectors are psi_det_sorted_tc + END_DOC + + use bitmasks + use selection_types + implicit none + + integer, intent(in) :: i_generator, subset, csubset + integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) + double precision, intent(in) :: fock_diag_tmp(mo_num) + double precision, intent(in) :: E0(N_states) + type(pt2_type), intent(inout) :: pt2_data + type(selection_buffer), intent(inout) :: buf + + double precision, parameter :: norm_thr = 1.d-16 + + integer :: h1, h2, s1, s2, s3, i1, i2, ib, sp, k, i, j, nt, ii, sze + integer :: maskInd + integer :: N_holes(2), N_particles(2) + integer :: hole_list(N_int*bit_kind_size,2) + integer :: particle_list(N_int*bit_kind_size,2) + integer :: l_a, nmax, idx + integer :: nb_count, maskInd_save + integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2), pmask(N_int, 2) + integer(bit_kind) :: mobMask(N_int, 2), negMask(N_int, 2) + logical :: fullMatch, ok + logical :: monoAdo, monoBdo + logical :: monoBdo_save + logical :: found + + integer, allocatable :: preinteresting(:), prefullinteresting(:) + integer, allocatable :: interesting(:), fullinteresting(:) + integer, allocatable :: tmp_array(:) + integer, allocatable :: indices(:), exc_degree(:), iorder(:) + integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :) + logical, allocatable :: banned(:,:,:), bannedOrb(:,:) + double precision, allocatable :: coef_fullminilist_rev(:,:) + double precision, allocatable :: mat(:,:,:), mat_l(:,:,:), mat_r(:,:,:) + + + PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique + PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order + PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns + PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp_tc + PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp + + PROVIDE banned_excitation + + monoAdo = .true. + monoBdo = .true. + + do k = 1, N_int + hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1)) + hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2)) + particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1)) + particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2)) + enddo + + call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) + call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) + + allocate( indices(N_det), exc_degree( max(N_det_alpha_unique, N_det_beta_unique) ) ) + + ! Pre-compute excitation degrees wrt alpha determinants + k = 1 + do i = 1, N_det_alpha_unique + call get_excitation_degree_spin(psi_det_alpha_unique(1,i), psi_det_generators(1,1,i_generator), exc_degree(i), N_int) + enddo + + ! Iterate on 0SD beta, and find alphas 0SDTQ such that exc_degree <= 4 + do j = 1, N_det_beta_unique + call get_excitation_degree_spin(psi_det_beta_unique(1,j), psi_det_generators(1,2,i_generator), nt, N_int) + if (nt > 2) cycle + do l_a = psi_bilinear_matrix_columns_loc(j), psi_bilinear_matrix_columns_loc(j+1)-1 + i = psi_bilinear_matrix_rows(l_a) + if(nt + exc_degree(i) <= 4) then + idx = psi_det_sorted_tc_order(psi_bilinear_matrix_order(l_a)) + if (psi_average_norm_contrib_sorted_tc(idx) > norm_thr) then + indices(k) = idx + k = k + 1 + endif + endif + enddo + enddo + + ! Pre-compute excitation degrees wrt beta determinants + do i = 1, N_det_beta_unique + call get_excitation_degree_spin(psi_det_beta_unique(1,i), psi_det_generators(1,2,i_generator), exc_degree(i), N_int) + enddo + + ! Iterate on 0S alpha, and find betas TQ such that exc_degree <= 4 + ! Remove also contributions < 1.d-20) + do j = 1, N_det_alpha_unique + call get_excitation_degree_spin(psi_det_alpha_unique(1,j), psi_det_generators(1,1,i_generator), nt, N_int) + if (nt > 1) cycle + do l_a = psi_bilinear_matrix_transp_rows_loc(j), psi_bilinear_matrix_transp_rows_loc(j+1)-1 + i = psi_bilinear_matrix_transp_columns(l_a) + if(exc_degree(i) < 3) cycle + if(nt + exc_degree(i) <= 4) then + idx = psi_det_sorted_tc_order( & + psi_bilinear_matrix_order( & + psi_bilinear_matrix_transp_order(l_a))) + if(psi_average_norm_contrib_sorted_tc(idx) > norm_thr) then + indices(k) = idx + k = k + 1 + endif + endif + enddo + enddo + + deallocate(exc_degree) + nmax = k - 1 + + call isort_noidx(indices,nmax) + + ! Start with 32 elements. Size will double along with the filtering. + allocate(preinteresting(0:32), prefullinteresting(0:32), interesting(0:32), fullinteresting(0:32)) + preinteresting(:) = 0 + prefullinteresting(:) = 0 + + do i = 1, N_int + negMask(i,1) = not(psi_det_generators(i,1,i_generator)) + negMask(i,2) = not(psi_det_generators(i,2,i_generator)) + enddo + + do k = 1, nmax + + i = indices(k) + mobMask(1,1) = iand(negMask(1,1), psi_det_sorted_tc(1,1,i)) + mobMask(1,2) = iand(negMask(1,2), psi_det_sorted_tc(1,2,i)) + nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + do j = 2, N_int + mobMask(j,1) = iand(negMask(j,1), psi_det_sorted_tc(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), psi_det_sorted_tc(j,2,i)) + nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + enddo + + if(nt <= 4) then + if(i <= N_det_selectors) then + sze = preinteresting(0) + if(sze+1 == size(preinteresting)) then + allocate(tmp_array(0:sze)) + tmp_array(0:sze) = preinteresting(0:sze) + deallocate(preinteresting) + allocate(preinteresting(0:2*sze)) + preinteresting(0:sze) = tmp_array(0:sze) + deallocate(tmp_array) + endif + preinteresting(0) = sze+1 + preinteresting(sze+1) = i + elseif(nt <= 2) then + sze = prefullinteresting(0) + if(sze+1 == size(prefullinteresting)) then + allocate (tmp_array(0:sze)) + tmp_array(0:sze) = prefullinteresting(0:sze) + deallocate(prefullinteresting) + allocate(prefullinteresting(0:2*sze)) + prefullinteresting(0:sze) = tmp_array(0:sze) + deallocate(tmp_array) + endif + prefullinteresting(0) = sze+1 + prefullinteresting(sze+1) = i + endif + endif + + enddo + deallocate(indices) + + allocate( banned(mo_num, mo_num,2), bannedOrb(mo_num, 2) ) + allocate( mat(N_states, mo_num, mo_num) ) + allocate( mat_l(N_states, mo_num, mo_num), mat_r(N_states, mo_num, mo_num) ) + maskInd = -1 + + do s1 = 1, 2 + do i1 = N_holes(s1), 1, -1 ! Generate low excitations first + + found = .False. + monoBdo_save = monoBdo + maskInd_save = maskInd + do s2 = s1, 2 + ib = 1 + if(s1 == s2) ib = i1+1 + do i2 = N_holes(s2), ib, -1 + maskInd = maskInd + 1 + if(mod(maskInd, csubset) == (subset-1)) then + found = .True. + end if + enddo + if(s1 /= s2) monoBdo = .false. + enddo + + if (.not.found) cycle + monoBdo = monoBdo_save + maskInd = maskInd_save + + h1 = hole_list(i1,s1) + call apply_hole(psi_det_generators(1,1,i_generator), s1, h1, pmask, ok, N_int) + + negMask = not(pmask) + + interesting(0) = 0 + fullinteresting(0) = 0 + + do ii = 1, preinteresting(0) + i = preinteresting(ii) + select case(N_int) + case(1) + mobMask(1,1) = iand(negMask(1,1), psi_det_sorted_tc(1,1,i)) + mobMask(1,2) = iand(negMask(1,2), psi_det_sorted_tc(1,2,i)) + nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + case(2) + mobMask(1:2,1) = iand(negMask(1:2,1), psi_det_sorted_tc(1:2,1,i)) + mobMask(1:2,2) = iand(negMask(1:2,2), psi_det_sorted_tc(1:2,2,i)) + nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + & + popcnt(mobMask(2, 1)) + popcnt(mobMask(2, 2)) + case(3) + mobMask(1:3,1) = iand(negMask(1:3,1), psi_det_sorted_tc(1:3,1,i)) + mobMask(1:3,2) = iand(negMask(1:3,2), psi_det_sorted_tc(1:3,2,i)) + nt = 0 + do j = 3, 1, -1 + if (mobMask(j,1) /= 0_bit_kind) then + nt = nt+ popcnt(mobMask(j, 1)) + if (nt > 4) exit + endif + if (mobMask(j,2) /= 0_bit_kind) then + nt = nt+ popcnt(mobMask(j, 2)) + if (nt > 4) exit + endif + enddo + case(4) + mobMask(1:4,1) = iand(negMask(1:4,1), psi_det_sorted_tc(1:4,1,i)) + mobMask(1:4,2) = iand(negMask(1:4,2), psi_det_sorted_tc(1:4,2,i)) + nt = 0 + do j = 4, 1, -1 + if (mobMask(j,1) /= 0_bit_kind) then + nt = nt+ popcnt(mobMask(j, 1)) + if (nt > 4) exit + endif + if (mobMask(j,2) /= 0_bit_kind) then + nt = nt+ popcnt(mobMask(j, 2)) + if (nt > 4) exit + endif + enddo + case default + mobMask(1:N_int,1) = iand(negMask(1:N_int,1), psi_det_sorted_tc(1:N_int,1,i)) + mobMask(1:N_int,2) = iand(negMask(1:N_int,2), psi_det_sorted_tc(1:N_int,2,i)) + nt = 0 + do j = N_int, 1, -1 + if (mobMask(j,1) /= 0_bit_kind) then + nt = nt+ popcnt(mobMask(j, 1)) + if (nt > 4) exit + endif + if (mobMask(j,2) /= 0_bit_kind) then + nt = nt+ popcnt(mobMask(j, 2)) + if (nt > 4) exit + endif + enddo + end select + + if(nt <= 4) then + sze = interesting(0) + if(sze+1 == size(interesting)) then + allocate (tmp_array(0:sze)) + tmp_array(0:sze) = interesting(0:sze) + deallocate(interesting) + allocate(interesting(0:2*sze)) + interesting(0:sze) = tmp_array(0:sze) + deallocate(tmp_array) + endif + interesting(0) = sze+1 + interesting(sze+1) = i + if(nt <= 2) then + sze = fullinteresting(0) + if(sze+1 == size(fullinteresting)) then + allocate (tmp_array(0:sze)) + tmp_array(0:sze) = fullinteresting(0:sze) + deallocate(fullinteresting) + allocate(fullinteresting(0:2*sze)) + fullinteresting(0:sze) = tmp_array(0:sze) + deallocate(tmp_array) + endif + fullinteresting(0) = sze+1 + fullinteresting(sze+1) = i + endif + endif + + enddo + + do ii = 1, prefullinteresting(0) + i = prefullinteresting(ii) + nt = 0 + mobMask(1,1) = iand(negMask(1,1), psi_det_sorted_tc(1,1,i)) + mobMask(1,2) = iand(negMask(1,2), psi_det_sorted_tc(1,2,i)) + nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + if (nt > 2) cycle + do j=N_int,2,-1 + mobMask(j,1) = iand(negMask(j,1), psi_det_sorted_tc(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), psi_det_sorted_tc(j,2,i)) + nt = nt+ popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + if (nt > 2) exit + end do + + if(nt <= 2) then + sze = fullinteresting(0) + if (sze+1 == size(fullinteresting)) then + allocate (tmp_array(0:sze)) + tmp_array(0:sze) = fullinteresting(0:sze) + deallocate(fullinteresting) + allocate(fullinteresting(0:2*sze)) + fullinteresting(0:sze) = tmp_array(0:sze) + deallocate(tmp_array) + endif + fullinteresting(0) = sze+1 + fullinteresting(sze+1) = i + endif + enddo + + allocate( fullminilist (N_int, 2, fullinteresting(0)), & + minilist (N_int, 2, interesting(0)) ) + + do i = 1, fullinteresting(0) + do k = 1, N_int + fullminilist(k,1,i) = psi_det_sorted_tc(k,1,fullinteresting(i)) + fullminilist(k,2,i) = psi_det_sorted_tc(k,2,fullinteresting(i)) + enddo + enddo + + do i = 1, interesting(0) + do k = 1, N_int + minilist(k,1,i) = psi_det_sorted_tc(k,1,interesting(i)) + minilist(k,2,i) = psi_det_sorted_tc(k,2,interesting(i)) + enddo + enddo + + do s2 = s1, 2 + sp = s1 + + if(s1 /= s2) sp = 3 + + ib = 1 + if(s1 == s2) ib = i1+1 + monoAdo = .true. + do i2 = N_holes(s2), ib, -1 ! Generate low excitations first + + h2 = hole_list(i2,s2) + call apply_hole(pmask, s2,h2, mask, ok, N_int) + banned(:,:,1) = banned_excitation(:,:) + banned(:,:,2) = banned_excitation(:,:) + do j = 1, mo_num + bannedOrb(j, 1) = .true. + bannedOrb(j, 2) = .true. + enddo + do s3 = 1, 2 + do i = 1, N_particles(s3) + bannedOrb(particle_list(i,s3), s3) = .false. + enddo + enddo + if(s1 /= s2) then + if(monoBdo) then + bannedOrb(h1,s1) = .false. + endif + if(monoAdo) then + bannedOrb(h2,s2) = .false. + monoAdo = .false. + endif + endif + + maskInd = maskInd + 1 + if(mod(maskInd, csubset) == (subset-1)) then + + call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting) + if(fullMatch) cycle + + call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting, mat_l, mat_r) + + call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf, mat_l, mat_r) + endif + + enddo + + if(s1 /= s2) monoBdo = .false. + enddo + + deallocate(fullminilist, minilist) + + enddo + enddo + + deallocate(preinteresting, prefullinteresting, interesting, fullinteresting) + deallocate(banned, bannedOrb,mat) + deallocate(mat_l, mat_r) + +end subroutine select_singles_and_doubles + +! --- + +subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting) + + use bitmasks + implicit none + + BEGIN_DOC + ! Identify the determinants in det which are in the internal space. These are + ! the determinants that can be produced by creating two particles on the mask. + END_DOC + + integer, intent(in) :: i_gen, N + integer, intent(in) :: interesting(0:N) + integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N) + logical, intent(inout) :: banned(mo_num, mo_num) + logical, intent(out) :: fullMatch + + integer :: i, j, na, nb, list(3) + integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2) + + fullMatch = .false. + + do i=1,N_int + negMask(i,1) = not(mask(i,1)) + negMask(i,2) = not(mask(i,2)) + end do + + genl : do i=1, N + ! If det(i) can't be generated by the mask, cycle + do j=1, N_int + if(iand(det(j,1,i), mask(j,1)) /= mask(j, 1)) cycle genl + if(iand(det(j,2,i), mask(j,2)) /= mask(j, 2)) cycle genl + end do + + ! If det(i) < det(i_gen), it hs already been considered + if(interesting(i) < i_gen) then + fullMatch = .true. + return + end if + + ! Identify the particles + do j=1, N_int + myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1)) + myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2)) + end do + + call bitstring_to_list_in_selection(myMask(1,1), list(1), na, N_int) + call bitstring_to_list_in_selection(myMask(1,2), list(na+1), nb, N_int) + banned(list(1), list(2)) = .true. + end do genl + +end subroutine spot_isinwf + +! --- + +subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting, mat_l, mat_r) + + BEGIN_DOC + ! Computes the contributions A(r,s) by + ! comparing the external determinant to all the internal determinants det(i). + ! an applying two particles (r,s) to the mask. + END_DOC + + use bitmasks + implicit none + + integer, intent(in) :: sp, i_gen, N_sel + integer, intent(in) :: interesting(0:N_sel) + integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel) + logical, intent(inout) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num, 2) + double precision, intent(inout) :: mat(N_states, mo_num, mo_num) + double precision, intent(inout) :: mat_l(N_states, mo_num, mo_num), mat_r(N_states, mo_num, mo_num) + + integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt + integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2) + integer(bit_kind) :: phasemask(N_int,2) + + + PROVIDE psi_selectors_coef_transp_tc psi_det_sorted_tc + PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp + + + mat = 0d0 + mat_l = 0d0 + mat_r = 0d0 + + do i = 1, N_int + negMask(i,1) = not(mask(i,1)) + negMask(i,2) = not(mask(i,2)) + end do + + do i = 1, N_sel + if(interesting(i) < 0) then + stop 'prefetch interesting(i) and det(i)' + endif + + mobMask(1,1) = iand(negMask(1,1), det(1,1,i)) + mobMask(1,2) = iand(negMask(1,2), det(1,2,i)) + nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + + if(nt > 4) cycle + + do j = 2, N_int + mobMask(j,1) = iand(negMask(j,1), det(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), det(j,2,i)) + nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + enddo + + if(nt > 4) cycle + + if (interesting(i) == i_gen) then + if(sp == 3) then + do k = 1, mo_num + do j = 1, mo_num + banned(j,k,2) = banned(k,j,1) + enddo + enddo + else + do k = 1, mo_num + do l = k+1, mo_num + banned(l,k,1) = banned(k,l,1) + enddo + enddo + endif + endif + + if (interesting(i) >= i_gen) then + + call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int) + call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int) + + perMask(1,1) = iand(mask(1,1), not(det(1,1,i))) + perMask(1,2) = iand(mask(1,2), not(det(1,2,i))) + do j=2,N_int + perMask(j,1) = iand(mask(j,1), not(det(j,1,i))) + perMask(j,2) = iand(mask(j,2), not(det(j,2,i))) + end do +! call get_d3_h ( det(1,1,i), bannedOrb, banned, mat , mask, p, sp, psi_selectors_coef_transp_tc (1, interesting(i)) ) +! call get_d3_htc( det(1,1,i), bannedOrb, banned, mat_r, mat_l, mask, p, sp, psi_selectors_rcoef_bi_orth_transp(1, interesting(i)) & +! , psi_selectors_lcoef_bi_orth_transp(1, interesting(i)) ) + + call bitstring_to_list_in_selection(perMask(1,1), h(1,1), h(0,1), N_int) + call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int) + + call get_mask_phase(psi_det_sorted_tc(1,1,interesting(i)), phasemask,N_int) + if(nt == 4) then +! call get_d2 (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i))) + 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))) +! call get_pm2(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, interesting(i))) + elseif(nt == 3) then +! call get_d1 (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i))) + 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))) +! call get_pm1(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, interesting(i))) + else + 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))) +! call get_pm0(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, interesting(i))) + endif + elseif(nt == 4) then + call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int) + call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int) + call past_d2(banned, p, sp) + elseif(nt == 3) then + call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int) + call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int) + call past_d1(bannedOrb, p) + endif + enddo + +end subroutine splash_pq + +! --- + +subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf, mat_l, mat_r) + + use bitmasks + use selection_types + implicit none + + integer, intent(in) :: i_generator, sp, h1, h2 + double precision, intent(in) :: mat(N_states, mo_num, mo_num) + double precision, intent(in) :: mat_l(N_states, mo_num, mo_num), mat_r(N_states, mo_num, mo_num) + logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num) + double precision, intent(in) :: fock_diag_tmp(mo_num) + double precision, intent(in) :: E0(N_states) + type(pt2_type), intent(inout) :: pt2_data + type(selection_buffer), intent(inout) :: buf + + integer :: iii, s, degree + integer :: s1, s2, p1, p2, ib, j, istate, jstate + integer :: info, k , iwork(N_states+1) + integer(bit_kind) :: occ(N_int,2), n + integer(bit_kind) :: mask(N_int, 2), det(N_int, 2) + logical :: do_cycle, ok, do_diag + double precision :: delta_E, val, Hii, w, tmp, alpha_h_psi + double precision :: E_shift + double precision :: i_h_alpha, alpha_h_i, psi_h_alpha + double precision :: e_pert(N_states), coef(N_states) + double precision :: s_weight(N_states,N_states) + double precision :: eigvalues(N_states+1) + double precision :: work(1+6*(N_states+1)+2*(N_states+1)**2) + + integer, external :: number_of_holes, number_of_particles + logical, external :: is_a_two_holes_two_particles + logical, external :: is_a_1h1p + double precision, external :: diag_H_mat_elem_fock + + + PROVIDE dominant_dets_of_cfgs N_dominant_dets_of_cfgs + + do jstate = 1, N_states + do istate = 1, N_states + s_weight(istate,jstate) = dsqrt(selection_weight(istate)*selection_weight(jstate)) + enddo + enddo + + if(sp == 3) then + s1 = 1 + s2 = 2 + else + s1 = sp + s2 = sp + end if + call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int) + E_shift = 0.d0 + + if (h0_type == 'CFG') then + j = det_to_configuration(i_generator) + E_shift = psi_det_Hii(i_generator) - psi_configuration_Hii(j) + endif + + do p1 = 1, mo_num + + if(bannedOrb(p1, s1)) cycle + ib = 1 + if(sp /= 3) ib = p1+1 + + do p2 = ib, mo_num + + if(bannedOrb(p2, s2)) cycle + if(banned(p1,p2)) cycle + + ! TODO ?? + !if(pseudo_sym)then + ! if(dabs(mat(1, p1, p2)).lt.thresh_sym)then + ! w = 0.d0 + ! endif + !endif + + ! MANU: ERREUR dans les calculs puisque < I | H | J > = 0 + ! n'implique pas < I | H_TC | J > = 0 ?? + !val = maxval(abs(mat(1:N_states, p1, p2))) + !if( val == 0d0) cycle + + call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) + + if(do_only_cas) then + if( number_of_particles(det) > 0 ) cycle + if( number_of_holes(det) > 0 ) cycle + endif + + if(do_ddci) then + if(is_a_two_holes_two_particles(det)) cycle + endif + + if(do_only_1h1p) then + if(.not.is_a_1h1p(det)) cycle + endif + + if(seniority_max >= 0) then + s = 0 + do k = 1, N_int + s = s + popcnt(ieor(det(k,1),det(k,2))) + enddo + if (s > seniority_max) cycle + endif + + if(excitation_max >= 0) then + do_cycle = .True. + if(excitation_ref == 1) then + call get_excitation_degree(HF_bitmask, det(1,1), degree, N_int) + do_cycle = do_cycle .and. (degree > excitation_max) + elseif(excitation_ref == 2) then + do k = 1, N_dominant_dets_of_cfgs + call get_excitation_degree(dominant_dets_of_cfgs(1,1,k), det(1,1), degree, N_int) + do_cycle = do_cycle .and. (degree > excitation_max) + enddo + endif + if(do_cycle) cycle + endif + + if(excitation_alpha_max >= 0) then + do_cycle = .True. + if(excitation_ref == 1) then + call get_excitation_degree_spin(HF_bitmask, det(1,1), degree, N_int) + do_cycle = do_cycle .and. (degree > excitation_max) + elseif (excitation_ref == 2) then + do k = 1, N_dominant_dets_of_cfgs + call get_excitation_degree_spin(dominant_dets_of_cfgs(1,1,k), det(1,1), degree, N_int) + do_cycle = do_cycle .and. (degree > excitation_alpha_max) + enddo + endif + if(do_cycle) cycle + endif + + if(excitation_beta_max >= 0) then + do_cycle = .True. + if(excitation_ref == 1) then + call get_excitation_degree_spin(HF_bitmask, det(1,2), degree, N_int) + do_cycle = do_cycle .and. (degree > excitation_max) + elseif(excitation_ref == 2) then + do k = 1, N_dominant_dets_of_cfgs + call get_excitation_degree(dominant_dets_of_cfgs(1,2,k), det(1,2), degree, N_int) + do_cycle = do_cycle .and. (degree > excitation_beta_max) + enddo + endif + if(do_cycle) cycle + endif + + + w = 0.d0 + + e_pert = 0.d0 + coef = 0.d0 + do_diag = .False. + + ! psi_det_generators --> |i> of psi_0 + ! psi_coef_generators --> c_i of psi_0 + ! + ! = \sum_i c_i + + ! ------------------------------------------- + ! Non hermitian + ! c_alpha = /delta_E(alpha) + ! e_alpha = c_alpha * + ! and + ! and transpose + ! ------------------------------------------- + +! call htilde_mu_mat_bi_ortho_tot(det, det, N_int, Hii) + double precision :: hmono, htwoe, hthree + call diag_htilde_mu_mat_fock_bi_ortho(N_int, det, hmono, htwoe, hthree, hii) + do istate = 1,N_states + delta_E = E0(istate) - Hii + E_shift + double precision :: alpha_h_psi_tmp, psi_h_alpha_tmp, error + if(debug_tc_pt2 == 1)then !! Using the old version + psi_h_alpha = 0.d0 + alpha_h_psi = 0.d0 + do iii = 1, N_det + call htilde_mu_mat_bi_ortho_tot(psi_selectors(1,1,iii), det, N_int, i_h_alpha) + call htilde_mu_mat_bi_ortho_tot(det, psi_selectors(1,1,iii), N_int, alpha_h_i) + psi_h_alpha += i_h_alpha * psi_selectors_coef_tc(iii,2,1) ! left function + alpha_h_psi += alpha_h_i * psi_selectors_coef_tc(iii,1,1) ! right function + enddo + else if(debug_tc_pt2 == 2)then !! debugging the new version + psi_h_alpha_tmp = mat_l(istate, p1, p2) ! new version + alpha_h_psi_tmp = mat_r(istate, p1, p2) ! new version + psi_h_alpha = 0.d0 + alpha_h_psi = 0.d0 + do iii = 1, N_det ! old version + call htilde_mu_mat_opt_bi_ortho_no_3e(psi_selectors(1,1,iii), det, N_int, i_h_alpha) + call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_selectors(1,1,iii), N_int, alpha_h_i) + psi_h_alpha += i_h_alpha * psi_selectors_coef_tc(iii,2,1) ! left function + alpha_h_psi += alpha_h_i * psi_selectors_coef_tc(iii,1,1) ! right function + enddo + if(dabs(psi_h_alpha*alpha_h_psi/delta_E).gt.1.d-10)then + error = dabs(psi_h_alpha * alpha_h_psi - psi_h_alpha_tmp * alpha_h_psi_tmp)/dabs(psi_h_alpha * alpha_h_psi) + if(error.gt.1.d-2)then + print*,'error =',error,psi_h_alpha * alpha_h_psi/delta_E,psi_h_alpha_tmp * alpha_h_psi_tmp/delta_E + endif + endif + else + psi_h_alpha = mat_l(istate, p1, p2) + alpha_h_psi = mat_r(istate, p1, p2) + endif + coef(istate) = alpha_h_psi / delta_E + e_pert(istate) = coef(istate) * psi_h_alpha +! if(selection_tc == 1 )then +! if(e_pert(istate).lt.0.d0)then +! e_pert(istate) = 0.d0 +! endif +! else if(selection_tc == -1)then +! if(e_pert(istate).gt.0.d0)then +! e_pert(istate) = 0.d0 +! endif +! endif + enddo + + + do_diag = sum(dabs(coef)) > 0.001d0 .and. N_states > 1 + + do istate = 1, N_states + + alpha_h_psi = mat_r(istate, p1, p2) + psi_h_alpha = mat_l(istate, p1, p2) + + pt2_data % overlap(:,istate) = pt2_data % overlap(:,istate) + coef(:) * coef(istate) + pt2_data % variance(istate) = pt2_data % variance(istate) + dabs(e_pert(istate)) + pt2_data % pt2(istate) = pt2_data % pt2(istate) + e_pert(istate) + + select case (weight_selection) + case(5) + ! Variance selection + if (h0_type == 'CFG') then + w = min(w, - psi_h_alpha * alpha_h_psi * s_weight(istate,istate)) & + / c0_weight(istate) + else + w = min(w, - psi_h_alpha * alpha_h_psi * s_weight(istate,istate)) + endif + case(6) + if (h0_type == 'CFG') then + w = min(w,- coef(istate) * coef(istate) * s_weight(istate,istate)) & + / c0_weight(istate) + else + w = min(w,- coef(istate) * coef(istate) * s_weight(istate,istate)) + endif + case default + ! Energy selection + if (h0_type == 'CFG') then + !w = min(w, e_pert(istate) * s_weight(istate,istate)) / c0_weight(istate) + w = min(w, -dabs(e_pert(istate)) * s_weight(istate,istate)) / c0_weight(istate) + else + !w = min(w, e_pert(istate) * s_weight(istate,istate)) + w = min(w, -dabs( e_pert(istate) ) * s_weight(istate,istate)) + endif + endselect + enddo + + if(h0_type == 'CFG') then + do k = 1, N_int + occ(k,1) = ieor(det(k,1), det(k,2)) + occ(k,2) = iand(det(k,1), det(k,2)) + enddo + call configuration_to_dets_size(occ, n, elec_alpha_num, N_int) + n = max(n,1) + w *= dsqrt(dble(n)) + endif + + if(w <= buf%mini) then + call add_to_selection_buffer(buf, det, w) + endif + + enddo ! end do p2 + enddo ! end do p1 + +end subroutine fill_buffer_double + +! --- + +subroutine get_mask_phase(det1, pm, Nint) + + use bitmasks + implicit none + + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: det1(Nint,2) + integer(bit_kind), intent(out) :: pm(Nint,2) + integer(bit_kind) :: tmp1, tmp2 + integer :: i + tmp1 = 0_8 + tmp2 = 0_8 + select case (Nint) + +BEGIN_TEMPLATE + case ($Nint) + do i=1,$Nint + pm(i,1) = ieor(det1(i,1), shiftl(det1(i,1), 1)) + pm(i,2) = ieor(det1(i,2), shiftl(det1(i,2), 1)) + pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 2)) + pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 2)) + pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 4)) + pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 4)) + pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 8)) + pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 8)) + pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 16)) + pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 16)) + pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 32)) + pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 32)) + pm(i,1) = ieor(pm(i,1), tmp1) + pm(i,2) = ieor(pm(i,2), tmp2) + if(iand(popcnt(det1(i,1)), 1) == 1) tmp1 = not(tmp1) + if(iand(popcnt(det1(i,2)), 1) == 1) tmp2 = not(tmp2) + end do +SUBST [ Nint ] +1;; +2;; +3;; +4;; +END_TEMPLATE + case default + do i=1,Nint + pm(i,1) = ieor(det1(i,1), shiftl(det1(i,1), 1)) + pm(i,2) = ieor(det1(i,2), shiftl(det1(i,2), 1)) + pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 2)) + pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 2)) + pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 4)) + pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 4)) + pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 8)) + pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 8)) + pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 16)) + pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 16)) + pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 32)) + pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 32)) + pm(i,1) = ieor(pm(i,1), tmp1) + pm(i,2) = ieor(pm(i,2), tmp2) + if(iand(popcnt(det1(i,1)), 1) == 1) tmp1 = not(tmp1) + if(iand(popcnt(det1(i,2)), 1) == 1) tmp2 = not(tmp2) + end do + end select + +end subroutine get_mask_phase + +! --- + +subroutine past_d1(bannedOrb, p) + + use bitmasks + implicit none + + logical, intent(inout) :: bannedOrb(mo_num, 2) + integer, intent(in) :: p(0:4, 2) + integer :: i,s + + do s = 1, 2 + do i = 1, p(0, s) + bannedOrb(p(i, s), s) = .true. + end do + end do + +end subroutine past_d1 + +! --- + +subroutine past_d2(banned, p, sp) + + use bitmasks + implicit none + + logical, intent(inout) :: banned(mo_num, mo_num) + integer, intent(in) :: p(0:4, 2), sp + integer :: i,j + + if(sp == 3) then + do j=1,p(0,2) + do i=1,p(0,1) + banned(p(i,1), p(j,2)) = .true. + end do + end do + else + do i=1,p(0, sp) + do j=1,i-1 + banned(p(j,sp), p(i,sp)) = .true. + banned(p(i,sp), p(j,sp)) = .true. + end do + end do + end if + +end subroutine past_d2 + +! --- + +subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint) + + BEGIN_DOC + ! Gives the inidices(+1) of the bits set to 1 in the bit string + END_DOC + + use bitmasks + implicit none + + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: string(Nint) + integer, intent(out) :: list(Nint*bit_kind_size) + integer, intent(out) :: n_elements + + integer :: i, ishift + integer(bit_kind) :: l + + n_elements = 0 + ishift = 2 + do i=1,Nint + l = string(i) + do while (l /= 0_bit_kind) + n_elements = n_elements+1 + list(n_elements) = ishift+popcnt(l-1_bit_kind) - popcnt(l) + l = iand(l,l-1_bit_kind) + enddo + ishift = ishift + bit_kind_size + enddo + +end subroutine bitstring_to_list_in_selection + +! --- + diff --git a/src/cipsi_tc_bi_ortho/selection_buffer.irp.f b/src/cipsi_tc_bi_ortho/selection_buffer.irp.f new file mode 100644 index 00000000..10132086 --- /dev/null +++ b/src/cipsi_tc_bi_ortho/selection_buffer.irp.f @@ -0,0 +1,416 @@ + +subroutine create_selection_buffer(N, size_in, res) + use selection_types + implicit none + BEGIN_DOC +! Allocates the memory for a selection buffer. +! The arrays have dimension size_in and the maximum number of elements is N + END_DOC + + integer, intent(in) :: N, size_in + type(selection_buffer), intent(out) :: res + + integer :: siz + siz = max(size_in,1) + + double precision :: rss + double precision, external :: memory_of_double + rss = memory_of_double(siz)*(N_int*2+1) + call check_mem(rss,irp_here) + + allocate(res%det(N_int, 2, siz), res%val(siz)) + + res%val(:) = 0d0 + res%det(:,:,:) = 0_8 + res%N = N + res%mini = 0d0 + res%cur = 0 +end subroutine + +subroutine delete_selection_buffer(b) + use selection_types + implicit none + type(selection_buffer), intent(inout) :: b + if (associated(b%det)) then + deallocate(b%det) + endif + if (associated(b%val)) then + deallocate(b%val) + endif + NULLIFY(b%det) + NULLIFY(b%val) + b%cur = 0 + b%mini = 0.d0 + b%N = 0 +end + + +subroutine add_to_selection_buffer(b, det, val) + use selection_types + implicit none + + type(selection_buffer), intent(inout) :: b + integer(bit_kind), intent(in) :: det(N_int, 2) + double precision, intent(in) :: val + integer :: i + + if(b%N > 0 .and. val <= b%mini) then + b%cur += 1 + b%det(1:N_int,1:2,b%cur) = det(1:N_int,1:2) + b%val(b%cur) = val + if(b%cur == size(b%val)) then + call sort_selection_buffer(b) + end if + end if +end subroutine + +subroutine merge_selection_buffers(b1, b2) + use selection_types + implicit none + BEGIN_DOC +! Merges the selection buffers b1 and b2 into b2 + END_DOC + type(selection_buffer), intent(inout) :: b1 + type(selection_buffer), intent(inout) :: b2 + integer(bit_kind), pointer :: detmp(:,:,:) + double precision, pointer :: val(:) + integer :: i, i1, i2, k, nmwen, sze + if (b1%cur == 0) return + do while (b1%val(b1%cur) > b2%mini) + b1%cur = b1%cur-1 + if (b1%cur == 0) then + return + endif + enddo + nmwen = min(b1%N, b1%cur+b2%cur) + double precision :: rss + double precision, external :: memory_of_double + sze = max(size(b1%val), size(b2%val)) + rss = memory_of_double(sze) + 2*N_int*memory_of_double(sze) + call check_mem(rss,irp_here) + allocate(val(sze), detmp(N_int, 2, sze)) + i1=1 + i2=1 + do i=1,nmwen + if ( (i1 > b1%cur).and.(i2 > b2%cur) ) then + exit + else if (i1 > b1%cur) then + val(i) = b2%val(i2) + detmp(1:N_int,1,i) = b2%det(1:N_int,1,i2) + detmp(1:N_int,2,i) = b2%det(1:N_int,2,i2) + i2=i2+1 + else if (i2 > b2%cur) then + val(i) = b1%val(i1) + detmp(1:N_int,1,i) = b1%det(1:N_int,1,i1) + detmp(1:N_int,2,i) = b1%det(1:N_int,2,i1) + i1=i1+1 + else + if (b1%val(i1) <= b2%val(i2)) then + val(i) = b1%val(i1) + detmp(1:N_int,1,i) = b1%det(1:N_int,1,i1) + detmp(1:N_int,2,i) = b1%det(1:N_int,2,i1) + i1=i1+1 + else + val(i) = b2%val(i2) + detmp(1:N_int,1,i) = b2%det(1:N_int,1,i2) + detmp(1:N_int,2,i) = b2%det(1:N_int,2,i2) + i2=i2+1 + endif + endif + enddo + deallocate(b2%det, b2%val) + do i=nmwen+1,b2%N + val(i) = 0.d0 + detmp(1:N_int,1:2,i) = 0_bit_kind + enddo + b2%det => detmp + b2%val => val + b2%mini = min(b2%mini,b2%val(b2%N)) + b2%cur = nmwen +end + + +subroutine sort_selection_buffer(b) + use selection_types + implicit none + + type(selection_buffer), intent(inout) :: b + integer, allocatable :: iorder(:) + integer(bit_kind), pointer :: detmp(:,:,:) + integer :: i, nmwen + logical, external :: detEq + if (b%N == 0 .or. b%cur == 0) return + nmwen = min(b%N, b%cur) + + double precision :: rss + double precision, external :: memory_of_double, memory_of_int + rss = memory_of_int(b%cur) + 2*N_int*memory_of_double(size(b%det,3)) + call check_mem(rss,irp_here) + allocate(iorder(b%cur), detmp(N_int, 2, size(b%det,3))) + do i=1,b%cur + iorder(i) = i + end do + call dsort(b%val, iorder, b%cur) + do i=1, nmwen + detmp(1:N_int,1,i) = b%det(1:N_int,1,iorder(i)) + detmp(1:N_int,2,i) = b%det(1:N_int,2,iorder(i)) + end do + deallocate(b%det,iorder) + b%det => detmp + b%mini = min(b%mini,b%val(b%N)) + b%cur = nmwen +end subroutine + +subroutine make_selection_buffer_s2(b) + use selection_types + type(selection_buffer), intent(inout) :: b + + integer(bit_kind), allocatable :: o(:,:,:) + double precision, allocatable :: val(:) + + integer :: n_d + integer :: i,k,sze,n_alpha,j,n + logical :: dup + + ! Sort + integer, allocatable :: iorder(:) + integer*8, allocatable :: bit_tmp(:) + integer*8, external :: configuration_search_key + integer(bit_kind), allocatable :: tmp_array(:,:,:) + logical, allocatable :: duplicate(:) + + n_d = b%cur + double precision :: rss + double precision, external :: memory_of_double + rss = (4*N_int+4)*memory_of_double(n_d) + call check_mem(rss,irp_here) + allocate(o(N_int,2,n_d), iorder(n_d), duplicate(n_d), bit_tmp(n_d), & + tmp_array(N_int,2,n_d), val(n_d) ) + + do i=1,n_d + do k=1,N_int + o(k,1,i) = ieor(b%det(k,1,i), b%det(k,2,i)) + o(k,2,i) = iand(b%det(k,1,i), b%det(k,2,i)) + enddo + iorder(i) = i + bit_tmp(i) = configuration_search_key(o(1,1,i),N_int) + enddo + + deallocate(b%det) + + call i8sort(bit_tmp,iorder,n_d) + + do i=1,n_d + do k=1,N_int + tmp_array(k,1,i) = o(k,1,iorder(i)) + tmp_array(k,2,i) = o(k,2,iorder(i)) + enddo + val(i) = b%val(iorder(i)) + duplicate(i) = .False. + enddo + + ! Find duplicates + do i=1,n_d-1 + if (duplicate(i)) then + cycle + endif + j = i+1 + do while (bit_tmp(j)==bit_tmp(i)) + if (duplicate(j)) then + j+=1 + if (j>n_d) then + exit + endif + cycle + endif + dup = .True. + do k=1,N_int + if ( (tmp_array(k,1,i) /= tmp_array(k,1,j)) & + .or. (tmp_array(k,2,i) /= tmp_array(k,2,j)) ) then + dup = .False. + exit + endif + enddo + if (dup) then + val(i) = max(val(i), val(j)) + duplicate(j) = .True. + endif + j+=1 + if (j>n_d) then + exit + endif + enddo + enddo + + deallocate (b%val) + ! Copy filtered result + integer :: n_p + n_p=0 + do i=1,n_d + if (duplicate(i)) then + cycle + endif + n_p = n_p + 1 + do k=1,N_int + o(k,1,n_p) = tmp_array(k,1,i) + o(k,2,n_p) = tmp_array(k,2,i) + enddo + val(n_p) = val(i) + enddo + + ! Sort by importance + do i=1,n_p + iorder(i) = i + end do + call dsort(val,iorder,n_p) + do i=1,n_p + do k=1,N_int + tmp_array(k,1,i) = o(k,1,iorder(i)) + tmp_array(k,2,i) = o(k,2,iorder(i)) + enddo + enddo + do i=1,n_p + do k=1,N_int + o(k,1,i) = tmp_array(k,1,i) + o(k,2,i) = tmp_array(k,2,i) + enddo + enddo + + ! Create determinants + n_d = 0 + do i=1,n_p + call configuration_to_dets_size(o(1,1,i),sze,elec_alpha_num,N_int) + n_d = n_d + sze + if (n_d > b%cur) then +! if (n_d - b%cur > b%cur - n_d + sze) then +! n_d = n_d - sze +! endif + exit + endif + enddo + + rss = (4*N_int+2)*memory_of_double(n_d) + call check_mem(rss,irp_here) + allocate(b%det(N_int,2,2*n_d), b%val(2*n_d)) + k=1 + do i=1,n_p + n=n_d + call configuration_to_dets_size(o(1,1,i),n,elec_alpha_num,N_int) + call configuration_to_dets(o(1,1,i),b%det(1,1,k),n,elec_alpha_num,N_int) + do j=k,k+n-1 + b%val(j) = val(i) + enddo + k = k+n + if (k > n_d) exit + enddo + deallocate(o) + b%cur = n_d + b%N = n_d +end + + + + +subroutine remove_duplicates_in_selection_buffer(b) + use selection_types + type(selection_buffer), intent(inout) :: b + + integer(bit_kind), allocatable :: o(:,:,:) + double precision, allocatable :: val(:) + + integer :: n_d + integer :: i,k,sze,n_alpha,j,n + logical :: dup + + ! Sort + integer, allocatable :: iorder(:) + integer*8, allocatable :: bit_tmp(:) + integer*8, external :: det_search_key + integer(bit_kind), allocatable :: tmp_array(:,:,:) + logical, allocatable :: duplicate(:) + + n_d = b%cur + logical :: found_duplicates + double precision :: rss + double precision, external :: memory_of_double + rss = (4*N_int+4)*memory_of_double(n_d) + call check_mem(rss,irp_here) + + found_duplicates = .False. + allocate(iorder(n_d), duplicate(n_d), bit_tmp(n_d), & + tmp_array(N_int,2,n_d), val(n_d) ) + + do i=1,n_d + iorder(i) = i + bit_tmp(i) = det_search_key(b%det(1,1,i),N_int) + enddo + + call i8sort(bit_tmp,iorder,n_d) + + do i=1,n_d + do k=1,N_int + tmp_array(k,1,i) = b%det(k,1,iorder(i)) + tmp_array(k,2,i) = b%det(k,2,iorder(i)) + enddo + val(i) = b%val(iorder(i)) + duplicate(i) = .False. + enddo + + ! Find duplicates + do i=1,n_d-1 + if (duplicate(i)) then + cycle + endif + j = i+1 + do while (bit_tmp(j)==bit_tmp(i)) + if (duplicate(j)) then + j+=1 + if (j>n_d) then + exit + endif + cycle + endif + dup = .True. + do k=1,N_int + if ( (tmp_array(k,1,i) /= tmp_array(k,1,j)) & + .or. (tmp_array(k,2,i) /= tmp_array(k,2,j)) ) then + dup = .False. + exit + endif + enddo + if (dup) then + duplicate(j) = .True. + found_duplicates = .True. + endif + j+=1 + if (j>n_d) then + exit + endif + enddo + enddo + + if (found_duplicates) then + + ! Copy filtered result + integer :: n_p + n_p=0 + do i=1,n_d + if (duplicate(i)) then + cycle + endif + n_p = n_p + 1 + do k=1,N_int + b%det(k,1,n_p) = tmp_array(k,1,i) + b%det(k,2,n_p) = tmp_array(k,2,i) + enddo + val(n_p) = val(i) + enddo + b%cur=n_p + b%N=n_p + + endif + +end + + + diff --git a/src/cipsi_tc_bi_ortho/selection_types.f90 b/src/cipsi_tc_bi_ortho/selection_types.f90 new file mode 100644 index 00000000..58ce0e03 --- /dev/null +++ b/src/cipsi_tc_bi_ortho/selection_types.f90 @@ -0,0 +1,25 @@ +module selection_types + type selection_buffer + integer :: N, cur + integer(8) , pointer :: det(:,:,:) + double precision, pointer :: val(:) + double precision :: mini + endtype + + type pt2_type + double precision, allocatable :: pt2(:) + double precision, allocatable :: rpt2(:) + double precision, allocatable :: variance(:) + double precision, allocatable :: overlap(:,:) + endtype + + contains + + integer function pt2_type_size(N) + implicit none + integer, intent(in) :: N + pt2_type_size = (3*n + n*n) + end function + +end module + diff --git a/src/cipsi_tc_bi_ortho/selection_weight.irp.f b/src/cipsi_tc_bi_ortho/selection_weight.irp.f new file mode 100644 index 00000000..3c09e59a --- /dev/null +++ b/src/cipsi_tc_bi_ortho/selection_weight.irp.f @@ -0,0 +1,134 @@ +BEGIN_PROVIDER [ double precision, pt2_match_weight, (N_states) ] + implicit none + BEGIN_DOC + ! Weights adjusted along the selection to make the PT2 contributions + ! of each state coincide. + END_DOC + pt2_match_weight(:) = 1.d0 +END_PROVIDER + + + +BEGIN_PROVIDER [ double precision, variance_match_weight, (N_states) ] + implicit none + BEGIN_DOC + ! Weights adjusted along the selection to make the variances + ! of each state coincide. + END_DOC + variance_match_weight(:) = 1.d0 +END_PROVIDER + + + +subroutine update_pt2_and_variance_weights(pt2_data, N_st) + implicit none + use selection_types + BEGIN_DOC +! Updates the PT2- and Variance- matching weights. + END_DOC + integer, intent(in) :: N_st + type(pt2_type), intent(in) :: pt2_data + double precision :: pt2(N_st) + double precision :: variance(N_st) + + double precision :: avg, element, dt, x + integer :: k + pt2(:) = pt2_data % pt2(:) + variance(:) = pt2_data % variance(:) + + avg = sum(pt2(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero + + dt = 8.d0 !* selection_factor + do k=1,N_st + element = exp(dt*(pt2(k)/avg - 1.d0)) + element = min(2.0d0 , element) + element = max(0.5d0 , element) + pt2_match_weight(k) *= element + enddo + + + avg = sum(variance(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero + + do k=1,N_st + element = exp(dt*(variance(k)/avg -1.d0)) + element = min(2.0d0 , element) + element = max(0.5d0 , element) + variance_match_weight(k) *= element + enddo + + if (N_det < 100) then + ! For tiny wave functions, weights are 1.d0 + pt2_match_weight(:) = 1.d0 + variance_match_weight(:) = 1.d0 + endif + + threshold_davidson_pt2 = min(1.d-6, & + max(threshold_davidson, 1.e-1 * PT2_relative_error * minval(abs(pt2(1:N_states)))) ) + + SOFT_TOUCH pt2_match_weight variance_match_weight threshold_davidson_pt2 +end + + + + +BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ] + implicit none + BEGIN_DOC + ! Weights used in the selection criterion + END_DOC + select case (weight_selection) + + case (0) + print *, 'Using input weights in selection' + selection_weight(1:N_states) = c0_weight(1:N_states) * state_average_weight(1:N_states) + + case (1) + print *, 'Using 1/c_max^2 weight in selection' + selection_weight(1:N_states) = c0_weight(1:N_states) + + case (2) + print *, 'Using pt2-matching weight in selection' + selection_weight(1:N_states) = c0_weight(1:N_states) * pt2_match_weight(1:N_states) + print *, '# PT2 weight ', real(pt2_match_weight(:),4) + + case (3) + print *, 'Using variance-matching weight in selection' + selection_weight(1:N_states) = c0_weight(1:N_states) * variance_match_weight(1:N_states) + print *, '# var weight ', real(variance_match_weight(:),4) + + case (4) + print *, 'Using variance- and pt2-matching weights in selection' + selection_weight(1:N_states) = c0_weight(1:N_states) * sqrt(variance_match_weight(1:N_states) * pt2_match_weight(1:N_states)) + print *, '# PT2 weight ', real(pt2_match_weight(:),4) + print *, '# var weight ', real(variance_match_weight(:),4) + + case (5) + print *, 'Using variance-matching weight in selection' + selection_weight(1:N_states) = c0_weight(1:N_states) * variance_match_weight(1:N_states) + print *, '# var weight ', real(variance_match_weight(:),4) + + case (6) + print *, 'Using CI coefficient-based selection' + selection_weight(1:N_states) = c0_weight(1:N_states) + + case (7) + print *, 'Input weights multiplied by variance- and pt2-matching' + selection_weight(1:N_states) = c0_weight(1:N_states) * sqrt(variance_match_weight(1:N_states) * pt2_match_weight(1:N_states)) * state_average_weight(1:N_states) + print *, '# PT2 weight ', real(pt2_match_weight(:),4) + print *, '# var weight ', real(variance_match_weight(:),4) + + case (8) + print *, 'Input weights multiplied by pt2-matching' + selection_weight(1:N_states) = c0_weight(1:N_states) * pt2_match_weight(1:N_states) * state_average_weight(1:N_states) + print *, '# PT2 weight ', real(pt2_match_weight(:),4) + + case (9) + print *, 'Input weights multiplied by variance-matching' + selection_weight(1:N_states) = c0_weight(1:N_states) * variance_match_weight(1:N_states) * state_average_weight(1:N_states) + print *, '# var weight ', real(variance_match_weight(:),4) + + end select + print *, '# Total weight ', real(selection_weight(:),4) + +END_PROVIDER + diff --git a/src/cipsi_tc_bi_ortho/slave_cipsi.irp.f b/src/cipsi_tc_bi_ortho/slave_cipsi.irp.f new file mode 100644 index 00000000..c3a49280 --- /dev/null +++ b/src/cipsi_tc_bi_ortho/slave_cipsi.irp.f @@ -0,0 +1,350 @@ +subroutine run_slave_cipsi + + BEGIN_DOC + ! Helper program for distributed parallelism + END_DOC + + implicit none + + call omp_set_max_active_levels(1) + distributed_davidson = .False. + read_wf = .False. + SOFT_TOUCH read_wf distributed_davidson + call provide_everything + call switch_qp_run_to_master + call run_slave_main +end + +subroutine provide_everything + PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context N_states_diag + PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp + + PROVIDE pt2_e0_denominator mo_num N_int ci_energy mpi_master zmq_state zmq_context + PROVIDE psi_det psi_coef threshold_generators state_average_weight + PROVIDE N_det_selectors pt2_stoch_istate N_det selection_weight pseudo_sym +end + + +subroutine run_slave_main + + use f77_zmq + + implicit none + IRP_IF MPI + include 'mpif.h' + IRP_ENDIF + + integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + double precision :: energy(N_states) + character*(64) :: states(10) + character*(64) :: old_state + integer :: rc, i, ierr + double precision :: t0, t1 + + integer, external :: zmq_get_dvector, zmq_get_N_det_generators + integer, external :: zmq_get8_dvector + integer, external :: zmq_get_ivector + integer, external :: zmq_get_psi, zmq_get_N_det_selectors, zmq_get_psi_bilinear + integer, external :: zmq_get_psi_notouch + integer, external :: zmq_get_N_states_diag + + zmq_context = f77_zmq_ctx_new () + states(1) = 'selection' + states(2) = 'davidson' + states(3) = 'pt2' + old_state = 'Waiting' + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + + PROVIDE psi_det psi_coef threshold_generators state_average_weight mpi_master + PROVIDE zmq_state N_det_selectors pt2_stoch_istate N_det pt2_e0_denominator + PROVIDE N_det_generators N_states N_states_diag pt2_e0_denominator mpi_rank + + IRP_IF MPI + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + do + + if (mpi_master) then + call wait_for_states(states,zmq_state,size(states)) + if (zmq_state(1:64) == old_state(1:64)) then + call usleep(200) + cycle + else + old_state(1:64) = zmq_state(1:64) + endif + print *, trim(zmq_state) + endif + + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + call MPI_BCAST (zmq_state, 128, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here, 'error in broadcast of zmq_state' + endif + IRP_ENDIF + + if(zmq_state(1:7) == 'Stopped') then + exit + endif + + + if (zmq_state(1:9) == 'selection') then + + ! Selection + ! --------- + + call wall_time(t0) + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_psi') + IRP_ENDIF + if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_dvector threshold_generators') + IRP_ENDIF + if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',(/threshold_generators/),1) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_dvector energy') + IRP_ENDIF + if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_N_det_generators') + IRP_ENDIF + if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_N_det_selectors') + IRP_ENDIF + if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_dvector state_average_weight') + IRP_ENDIF + if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_dvector selection_weight') + IRP_ENDIF + if (zmq_get_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) cycle + pt2_e0_denominator(1:N_states) = energy(1:N_states) + TOUCH pt2_e0_denominator state_average_weight threshold_generators selection_weight psi_det psi_coef + + if (mpi_master) then + print *, 'N_det', N_det + print *, 'N_det_generators', N_det_generators + print *, 'N_det_selectors', N_det_selectors + print *, 'pt2_e0_denominator', pt2_e0_denominator + print *, 'pt2_stoch_istate', pt2_stoch_istate + print *, 'state_average_weight', state_average_weight + print *, 'selection_weight', selection_weight + endif + call wall_time(t1) + call write_double(6,(t1-t0),'Broadcast time') + + IRP_IF MPI_DEBUG + call mpi_print('Entering OpenMP section') + IRP_ENDIF + !$OMP PARALLEL PRIVATE(i) + i = omp_get_thread_num() + call run_selection_slave(0,i,energy) + !$OMP END PARALLEL + print *, mpi_rank, ': Selection done' + IRP_IF MPI + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here, 'error in barrier' + endif + IRP_ENDIF + call mpi_print('----------') + + else if (zmq_state(1:8) == 'davidson') then + + ! Davidson + ! -------- + + call wall_time(t0) + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_N_states_diag') + IRP_ENDIF + if (zmq_get_N_states_diag(zmq_to_qp_run_socket,1) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_psi') + IRP_ENDIF + if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle + + call wall_time(t1) + call write_double(6,(t1-t0),'Broadcast time') + + !--- + call omp_set_max_active_levels(8) + call davidson_slave_tcp(0) + call omp_set_max_active_levels(1) + print *, mpi_rank, ': Davidson done' + !--- + + IRP_IF MPI + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here, 'error in barrier' + endif + IRP_ENDIF + call mpi_print('----------') + + else if (zmq_state(1:3) == 'pt2') then + + ! PT2 + ! --- + + IRP_IF MPI + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here, 'error in barrier' + endif + IRP_ENDIF + call wall_time(t0) + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_psi') + IRP_ENDIF + if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_N_det_generators') + IRP_ENDIF + if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_N_det_selectors') + IRP_ENDIF + if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_dvector threshold_generators') + IRP_ENDIF + if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',(/threshold_generators/),1) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_dvector energy') + IRP_ENDIF + if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_ivector pt2_stoch_istate') + IRP_ENDIF + if (zmq_get_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_dvector state_average_weight') + IRP_ENDIF + if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle + IRP_IF MPI_DEBUG + call mpi_print('zmq_get_dvector selection_weight') + IRP_ENDIF + if (zmq_get_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) cycle + pt2_e0_denominator(1:N_states) = energy(1:N_states) + SOFT_TOUCH pt2_e0_denominator state_average_weight pt2_stoch_istate threshold_generators selection_weight psi_det psi_coef N_det_generators N_det_selectors + + + call wall_time(t1) + call write_double(6,(t1-t0),'Broadcast time') + IRP_IF MPI + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here, 'error in barrier' + endif + IRP_ENDIF + + + IRP_IF MPI_DEBUG + call mpi_print('Entering OpenMP section') + IRP_ENDIF + if (.true.) then + integer :: nproc_target, ii + double precision :: mem_collector, mem, rss + + call resident_memory(rss) + + nproc_target = nthreads_pt2 + ii = min(N_det, (elec_alpha_num*(mo_num-elec_alpha_num))**2) + + do + mem = rss + & ! + nproc_target * 8.d0 * & ! bytes + ( 0.5d0*pt2_n_tasks_max & ! task_id + + 64.d0*pt2_n_tasks_max & ! task + + 3.d0*pt2_n_tasks_max*N_states & ! pt2, variance, norm + + 1.d0*pt2_n_tasks_max & ! i_generator, subset + + 3.d0*(N_int*2.d0*ii+ ii) & ! selection buffer + + 1.d0*(N_int*2.d0*ii+ ii) & ! sort selection buffer + + 2.0d0*(ii) & ! preinteresting, interesting, + ! prefullinteresting, fullinteresting + + 2.0d0*(N_int*2*ii) & ! minilist, fullminilist + + 1.0d0*(N_states*mo_num*mo_num) & ! mat + ) / 1024.d0**3 + + if (nproc_target == 0) then + call check_mem(mem,irp_here) + nproc_target = 1 + exit + endif + + if (mem+rss < qp_max_mem) then + exit + endif + + nproc_target = nproc_target - 1 + + enddo + + if (N_det > 100000) then + + if (mpi_master) then + print *, 'N_det', N_det + print *, 'N_det_generators', N_det_generators + print *, 'N_det_selectors', N_det_selectors + print *, 'pt2_e0_denominator', pt2_e0_denominator + print *, 'pt2_stoch_istate', pt2_stoch_istate + print *, 'state_average_weight', state_average_weight + print *, 'selection_weight', selection_weight + print *, 'Number of threads', nproc_target + endif + + if (h0_type == 'CFG') then + PROVIDE det_to_configuration + endif + + PROVIDE global_selection_buffer pt2_N_teeth pt2_F N_det_generators + PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique + PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order + PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns + PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted_tc + PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp + + PROVIDE psi_det_hii selection_weight pseudo_sym pt2_min_parallel_tasks + + if (mpi_master) then + print *, 'Running PT2' + endif + !$OMP PARALLEL PRIVATE(i) NUM_THREADS(nproc_target+1) + i = omp_get_thread_num() + call run_pt2_slave(0,i,pt2_e0_denominator) + !$OMP END PARALLEL + FREE state_average_weight + print *, mpi_rank, ': PT2 done' + print *, '-------' + + endif + endif + + IRP_IF MPI + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here, 'error in barrier' + endif + IRP_ENDIF + call mpi_print('----------') + + endif + + end do + IRP_IF MPI + call MPI_finalize(ierr) + IRP_ENDIF +end + + + diff --git a/src/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f b/src/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f new file mode 100644 index 00000000..d83c3689 --- /dev/null +++ b/src/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f @@ -0,0 +1,149 @@ +subroutine run_stochastic_cipsi + use selection_types + implicit none + BEGIN_DOC +! Selected Full Configuration Interaction with Stochastic selection and PT2. + END_DOC + integer :: i,j,k,ndet + double precision, allocatable :: zeros(:) + integer :: to_select + type(pt2_type) :: pt2_data, pt2_data_err + logical, external :: qp_stop + logical :: print_pt2 + + double precision :: rss + double precision, external :: memory_of_double + double precision :: correlation_energy_ratio,E_denom,E_tc,norm + double precision, allocatable :: ept2(:), pt1(:),extrap_energy(:) + PROVIDE H_apply_buffer_allocated distributed_davidson + + print*,'Diagonal elements of the Fock matrix ' + do i = 1, mo_num + write(*,*)i,Fock_matrix_tc_mo_tot(i,i) + enddo + N_iter = 1 + threshold_generators = 1.d0 + SOFT_TOUCH threshold_generators + + rss = memory_of_double(N_states)*4.d0 + call check_mem(rss,irp_here) + + allocate (zeros(N_states)) + call pt2_alloc(pt2_data, N_states) + call pt2_alloc(pt2_data_err, N_states) + + double precision :: hf_energy_ref + logical :: has + double precision :: relative_error + + relative_error=PT2_relative_error + + zeros = 0.d0 + pt2_data % pt2 = -huge(1.e0) + pt2_data % rpt2 = -huge(1.e0) + pt2_data % overlap= 0.d0 + pt2_data % variance = huge(1.e0) + + !!!! WARNING !!!! SEEMS TO BE PROBLEM WTH make_s2_eigenfunction !!!! THE DETERMINANTS CAN APPEAR TWICE IN THE WFT DURING SELECTION +! if (s2_eig) then +! call make_s2_eigenfunction +! endif + print_pt2 = .False. + call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2) +! call routine_save_right + + + if (N_det > N_det_max) then + psi_det(1:N_int,1:2,1:N_det) = psi_det_sorted_tc_gen(1:N_int,1:2,1:N_det) + psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_gen(1:N_det,1:N_states) + N_det = N_det_max + soft_touch N_det psi_det psi_coef + if (s2_eig) then + call make_s2_eigenfunction + endif + print_pt2 = .False. + call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2) +! call routine_save_right + endif + + allocate(ept2(1000),pt1(1000),extrap_energy(100)) + + correlation_energy_ratio = 0.d0 + +! thresh_it_dav = 5.d-5 +! soft_touch thresh_it_dav + + print_pt2 = .True. + do while ( & + (N_det < N_det_max) .and. & + (maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) & + ) + write(*,'(A)') '--------------------------------------------------------------------------------' + + + to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor) + to_select = max(N_states_diag, to_select) + + E_denom = E_tc ! TC Energy of the current wave function + call pt2_dealloc(pt2_data) + call pt2_dealloc(pt2_data_err) + call pt2_alloc(pt2_data, N_states) + call pt2_alloc(pt2_data_err, N_states) + call ZMQ_pt2(E_denom, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection +! stop + + N_iter += 1 + + if (qp_stop()) exit + + ! Add selected determinants + call copy_H_apply_buffer_to_wf_tc() + + PROVIDE psi_l_coef_bi_ortho psi_r_coef_bi_ortho + PROVIDE psi_det + PROVIDE psi_det_sorted_tc + + ept2(N_iter-1) = E_tc + nuclear_repulsion + (pt2_data % pt2(1))/norm + pt1(N_iter-1) = dsqrt(pt2_data % overlap(1,1)) + call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2) + if (qp_stop()) exit + enddo +! print*,'data to extrapolate ' +! do i = 2, N_iter +! print*,'iteration ',i +! print*,'pt1,Ept2',pt1(i),ept2(i) +! call get_extrapolated_energy(i-1,ept2(i),pt1(i),extrap_energy(i)) +! do j = 2, i +! print*,'j,e,energy',j,extrap_energy(j) +! enddo +! enddo + +! thresh_it_dav = 5.d-6 +! soft_touch thresh_it_dav + + call pt2_dealloc(pt2_data) + call pt2_dealloc(pt2_data_err) + call pt2_alloc(pt2_data, N_states) + call pt2_alloc(pt2_data_err, N_states) + call ZMQ_pt2(E_tc, pt2_data, pt2_data_err, relative_error,0) ! Stochastic PT2 and selection + call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2) +! if (.not.qp_stop()) then +! if (N_det < N_det_max) then +! thresh_it_dav = 5.d-7 +! soft_touch thresh_it_dav +! call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2) +! endif +! +! call pt2_dealloc(pt2_data) +! call pt2_dealloc(pt2_data_err) +! call pt2_alloc(pt2_data, N_states) +! call pt2_alloc(pt2_data_err, N_states) +! call ZMQ_pt2(E_denom, pt2_data, pt2_data_err, relative_error, 0) ! Stochastic PT2 +! call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2) +! endif +! call pt2_dealloc(pt2_data) +! call pt2_dealloc(pt2_data_err) +! call routine_save_right + +end + diff --git a/src/cipsi_tc_bi_ortho/zmq_selection.irp.f b/src/cipsi_tc_bi_ortho/zmq_selection.irp.f new file mode 100644 index 00000000..dc3e0f27 --- /dev/null +++ b/src/cipsi_tc_bi_ortho/zmq_selection.irp.f @@ -0,0 +1,235 @@ +subroutine ZMQ_selection(N_in, pt2_data) + use f77_zmq + use selection_types + + implicit none + + integer(ZMQ_PTR) :: zmq_to_qp_run_socket , zmq_socket_pull + integer, intent(in) :: N_in + type(selection_buffer) :: b + integer :: i, l, N + integer, external :: omp_get_thread_num + type(pt2_type), intent(inout) :: pt2_data + + PROVIDE psi_det psi_coef N_det qp_max_mem N_states pt2_F s2_eig N_det_generators + + N = max(N_in,1) + N = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2) + if (.True.) then + PROVIDE pt2_e0_denominator nproc + PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique + PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order + PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns + PROVIDE psi_bilinear_matrix_transp_order selection_weight pseudo_sym + PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max + PROVIDE excitation_beta_max excitation_alpha_max excitation_max + + call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'selection') + + integer, external :: zmq_put_psi + integer, external :: zmq_put_N_det_generators + integer, external :: zmq_put_N_det_selectors + integer, external :: zmq_put_dvector + + if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then + stop 'Unable to put psi on ZMQ server' + endif + if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then + stop 'Unable to put N_det_generators on ZMQ server' + endif + if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then + stop 'Unable to put N_det_selectors on ZMQ server' + endif + if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',pt2_e0_denominator,size(pt2_e0_denominator)) == -1) then + stop 'Unable to put energy on ZMQ server' + endif + if (zmq_put_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) then + stop 'Unable to put state_average_weight on ZMQ server' + endif + if (zmq_put_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) then + stop 'Unable to put selection_weight on ZMQ server' + endif + if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',(/threshold_generators/),1) == -1) then + stop 'Unable to put threshold_generators on ZMQ server' + endif + call create_selection_buffer(N, N*2, b) + endif + + integer, external :: add_task_to_taskserver + character(len=100000) :: task + integer :: j,k,ipos + ipos=1 + task = ' ' + + + do i= 1, N_det_generators + do j=1,pt2_F(i) + write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, i, N + ipos += 30 + if (ipos > 100000-30) then + if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then + stop 'Unable to add task to task server' + endif + ipos=1 + endif + end do + enddo + if (ipos > 1) then + if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then + stop 'Unable to add task to task server' + endif + endif + N = max(N_in,1) + + + ASSERT (associated(b%det)) + ASSERT (associated(b%val)) + + integer, external :: zmq_set_running + if (zmq_set_running(zmq_to_qp_run_socket) == -1) then + print *, irp_here, ': Failed in zmq_set_running' + endif + + integer :: nproc_target + if (N_det < 3*nproc) then + nproc_target = N_det/4 + else + nproc_target = nproc + endif + double precision :: mem + mem = 8.d0 * N_det * (N_int * 2.d0 * 3.d0 + 3.d0 + 5.d0) / (1024.d0**3) + call write_double(6,mem,'Estimated memory/thread (Gb)') + if (qp_max_mem > 0) then + nproc_target = max(1,int(dble(qp_max_mem)/(0.1d0 + mem))) + nproc_target = min(nproc_target,nproc) + endif + + f(:) = 1.d0 + if (.not.do_pt2) then + double precision :: f(N_states), u_dot_u + do k=1,min(N_det,N_states) + f(k) = 1.d0 / u_dot_u(psi_selectors_coef(1,k), N_det_selectors) + enddo + endif + + !$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2_data) PRIVATE(i) NUM_THREADS(nproc_target+1) + i = omp_get_thread_num() + if (i==0) then + call selection_collector(zmq_socket_pull, b, N, pt2_data) + else + call selection_slave_inproc(i) + endif + !$OMP END PARALLEL + + call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'selection') + if (N_in > 0) then + if (s2_eig) then + call make_selection_buffer_s2(b) + endif + call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) + endif + call delete_selection_buffer(b) + + do k=1,N_states + pt2_data % pt2(k) = pt2_data % pt2(k) * f(k) + pt2_data % variance(k) = pt2_data % variance(k) * f(k) + do l=1,N_states + pt2_data % overlap(k,l) = pt2_data % overlap(k,l) * dsqrt(f(k)*f(l)) + pt2_data % overlap(l,k) = pt2_data % overlap(l,k) * dsqrt(f(k)*f(l)) + enddo + + pt2_data % rpt2(k) = & + pt2_data % pt2(k)/(1.d0 + pt2_data % overlap(k,k)) + enddo + + pt2_overlap(:,:) = pt2_data % overlap(:,:) + + print *, 'Overlap of perturbed states:' + do l=1,N_states + print *, pt2_overlap(l,:) + enddo + print *, '-------' + SOFT_TOUCH pt2_overlap + call update_pt2_and_variance_weights(pt2_data, N_states) + +end subroutine + + +subroutine selection_slave_inproc(i) + implicit none + integer, intent(in) :: i + + call run_selection_slave(1,i,pt2_e0_denominator) +end + +subroutine selection_collector(zmq_socket_pull, b, N, pt2_data) + use f77_zmq + use selection_types + use bitmasks + implicit none + + + integer(ZMQ_PTR), intent(in) :: zmq_socket_pull + type(selection_buffer), intent(inout) :: b + integer, intent(in) :: N + type(pt2_type), intent(inout) :: pt2_data + type(pt2_type) :: pt2_data_tmp + + double precision :: pt2_mwen(N_states) + double precision :: variance_mwen(N_states) + double precision :: norm2_mwen(N_states) + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + + integer(ZMQ_PTR), external :: new_zmq_pull_socket + + integer :: msg_size, rc, more + integer :: acc, i, j, robin, ntask + double precision, pointer :: val(:) + integer(bit_kind), pointer :: det(:,:,:) + integer, allocatable :: task_id(:) + type(selection_buffer) :: b2 + + + + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + call create_selection_buffer(N, N*2, b2) + integer :: k + double precision :: rss + double precision, external :: memory_of_int + rss = memory_of_int(N_det_generators) + call check_mem(rss,irp_here) + allocate(task_id(N_det_generators)) + more = 1 + pt2_data % pt2(:) = 0d0 + pt2_data % variance(:) = 0.d0 + pt2_data % overlap(:,:) = 0.d0 + call pt2_alloc(pt2_data_tmp,N_states) + do while (more == 1) + call pull_selection_results(zmq_socket_pull, pt2_data_tmp, b2%val(1), b2%det(1,1,1), b2%cur, task_id, ntask) + + call pt2_add(pt2_data, 1.d0, pt2_data_tmp) + do i=1, b2%cur + call add_to_selection_buffer(b, b2%det(1,1,i), b2%val(i)) + if (b2%val(i) > b%mini) exit + end do + + do i=1, ntask + if(task_id(i) == 0) then + print *, "Error in collector" + endif + integer, external :: zmq_delete_task + if (zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more) == -1) then + stop 'Unable to delete task' + endif + end do + end do + call pt2_dealloc(pt2_data_tmp) + + + call delete_selection_buffer(b2) + call sort_selection_buffer(b) + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) +end subroutine + diff --git a/src/fci_tc_bi/EZFIO.cfg b/src/fci_tc_bi/EZFIO.cfg new file mode 100644 index 00000000..a2552c74 --- /dev/null +++ b/src/fci_tc_bi/EZFIO.cfg @@ -0,0 +1,17 @@ +[energy] +type: double precision +doc: Calculated Selected |FCI| energy +interface: ezfio +size: (determinants.n_states) + +[energy_pt2] +type: double precision +doc: Calculated |FCI| energy + |PT2| +interface: ezfio +size: (determinants.n_states) + +[cipsi_tc] +type: character*(32) +doc: TODO +interface: ezfio,provider,ocaml +default: h_tc diff --git a/src/fci_tc_bi/NEED b/src/fci_tc_bi/NEED new file mode 100644 index 00000000..000b0deb --- /dev/null +++ b/src/fci_tc_bi/NEED @@ -0,0 +1,3 @@ +tc_bi_ortho +davidson_undressed +cipsi_tc_bi_ortho diff --git a/src/fci_tc_bi/class.irp.f b/src/fci_tc_bi/class.irp.f new file mode 100644 index 00000000..b4a68ac2 --- /dev/null +++ b/src/fci_tc_bi/class.irp.f @@ -0,0 +1,12 @@ + BEGIN_PROVIDER [ logical, do_only_1h1p ] +&BEGIN_PROVIDER [ logical, do_only_cas ] +&BEGIN_PROVIDER [ logical, do_ddci ] + implicit none + BEGIN_DOC + ! In the FCI case, all those are always false + END_DOC + do_only_1h1p = .False. + do_only_cas = .False. + do_ddci = .False. +END_PROVIDER + diff --git a/src/fci_tc_bi/copy_wf.irp.f b/src/fci_tc_bi/copy_wf.irp.f new file mode 100644 index 00000000..c46f20d2 --- /dev/null +++ b/src/fci_tc_bi/copy_wf.irp.f @@ -0,0 +1,215 @@ + +use bitmasks + +subroutine copy_H_apply_buffer_to_wf_tc + use omp_lib + implicit none + BEGIN_DOC +! Copies the H_apply buffer to psi_coef. +! After calling this subroutine, N_det, psi_det and psi_coef need to be touched + END_DOC + integer(bit_kind), allocatable :: buffer_det(:,:,:) + double precision, allocatable :: buffer_r_coef(:,:), buffer_l_coef(:,:) + integer :: i,j,k + integer :: N_det_old + + PROVIDE H_apply_buffer_allocated + + + ASSERT (N_int > 0) + ASSERT (N_det > 0) + + allocate ( buffer_det(N_int,2,N_det), buffer_r_coef(N_det,N_states), buffer_l_coef(N_det,N_states) ) + + ! Backup determinants + j=0 + do i=1,N_det +! if (pruned(i)) cycle ! Pruned determinants + j+=1 + ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num) + ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num) + buffer_det(:,:,j) = psi_det(:,:,i) + enddo + N_det_old = j + + ! Backup coefficients + do k=1,N_states + j=0 + do i=1,N_det +! if (pruned(i)) cycle ! Pruned determinants + j += 1 + buffer_r_coef(j,k) = psi_r_coef_bi_ortho(i,k) + buffer_l_coef(j,k) = psi_l_coef_bi_ortho(i,k) + enddo + ASSERT ( j == N_det_old ) + enddo + + ! Update N_det + N_det = N_det_old + do j=0,nproc-1 + N_det = N_det + H_apply_buffer(j)%N_det + enddo + + ! Update array sizes + if (psi_det_size < N_det) then + psi_det_size = N_det + TOUCH psi_det_size + endif + + ! Restore backup in resized array + do i=1,N_det_old + psi_det(:,:,i) = buffer_det(:,:,i) + ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num) + ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num ) + enddo + do k=1,N_states + do i=1,N_det_old + psi_r_coef_bi_ortho(i,k) = buffer_r_coef(i,k) + psi_l_coef_bi_ortho(i,k) = buffer_l_coef(i,k) + enddo + enddo + + ! Copy new buffers + + !$OMP PARALLEL DEFAULT(SHARED) & + !$OMP PRIVATE(j,k,i) FIRSTPRIVATE(N_det_old) & + !$OMP SHARED(N_int,H_apply_buffer,psi_det,psi_r_coef_bi_ortho,psi_l_coef_bi_ortho,N_states,psi_det_size) + j=0 + !$ j=omp_get_thread_num() + do k=0,j-1 + N_det_old += H_apply_buffer(k)%N_det + enddo + do i=1,H_apply_buffer(j)%N_det + do k=1,N_int + psi_det(k,1,i+N_det_old) = H_apply_buffer(j)%det(k,1,i) + psi_det(k,2,i+N_det_old) = H_apply_buffer(j)%det(k,2,i) + enddo + ASSERT (sum(popcnt(psi_det(:,1,i+N_det_old))) == elec_alpha_num) + ASSERT (sum(popcnt(psi_det(:,2,i+N_det_old))) == elec_beta_num ) + enddo + do k=1,N_states + do i=1,H_apply_buffer(j)%N_det + psi_r_coef_bi_ortho(i+N_det_old,k) = H_apply_buffer(j)%coef(i,k) + psi_l_coef_bi_ortho(i+N_det_old,k) = 0.d0 + enddo + enddo + !$OMP BARRIER + H_apply_buffer(j)%N_det = 0 + !$OMP END PARALLEL + SOFT_TOUCH N_det psi_det psi_r_coef_bi_ortho psi_l_coef_bi_ortho + + logical :: found_duplicates + call remove_duplicates_in_psi_det_tc(found_duplicates) + call bi_normalize(psi_l_coef_bi_ortho,psi_r_coef_bi_ortho,N_det,size(psi_l_coef_bi_ortho,1),N_states) + SOFT_TOUCH N_det psi_det psi_r_coef_bi_ortho psi_l_coef_bi_ortho + +end + +subroutine remove_duplicates_in_psi_det_tc(found_duplicates) + implicit none + logical, intent(out) :: found_duplicates + BEGIN_DOC +! Removes duplicate determinants in the wave function. + END_DOC + integer :: i,j,k + integer(bit_kind), allocatable :: bit_tmp(:) + logical,allocatable :: duplicate(:) + logical :: dup + + allocate (duplicate(N_det), bit_tmp(N_det)) + + found_duplicates = .False. + + !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,dup) + + !$OMP DO + do i=1,N_det + integer, external :: det_search_key + !$DIR FORCEINLINE + bit_tmp(i) = det_search_key(psi_det_sorted_bit_tc(1,1,i),N_int) + duplicate(i) = .False. + enddo + !$OMP END DO + + !$OMP DO schedule(dynamic,1024) + do i=1,N_det-1 + if (duplicate(i)) then + cycle + endif + j = i+1 + do while (bit_tmp(j)==bit_tmp(i)) + if (duplicate(j)) then + j = j+1 + if (j > N_det) then + exit + else + cycle + endif + endif + dup = .True. + do k=1,N_int + if ( (psi_det_sorted_bit_tc(k,1,i) /= psi_det_sorted_bit_tc(k,1,j) ) & + .or. (psi_det_sorted_bit_tc(k,2,i) /= psi_det_sorted_bit_tc(k,2,j) ) ) then + dup = .False. + exit + endif + enddo + if (dup) then + duplicate(j) = .True. + found_duplicates = .True. + endif + j += 1 + if (j > N_det) then + exit + endif + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + if (found_duplicates) then + k=0 + do i=1,N_det + if (.not.duplicate(i)) then + k += 1 + psi_det(:,:,k) = psi_det_sorted_bit_tc (:,:,i) + psi_r_coef_bi_ortho(k,:) = psi_r_coef_sorted_bit(i,:) + psi_l_coef_bi_ortho(k,:) = psi_l_coef_sorted_bit(i,:) + else + if (sum(abs(psi_r_coef_sorted_bit(i,:))) /= 0.d0 ) then + psi_r_coef_bi_ortho(k,:) = psi_r_coef_sorted_bit(i,:) + psi_l_coef_bi_ortho(k,:) = psi_l_coef_sorted_bit(i,:) + endif + endif + enddo + N_det = k + psi_det_sorted_bit_tc(:,:,1:N_det) = psi_det(:,:,1:N_det) + psi_r_coef_sorted_bit(1:N_det,:) = psi_r_coef_bi_ortho(1:N_det,:) + psi_l_coef_sorted_bit(1:N_det,:) = psi_l_coef_bi_ortho(1:N_det,:) + TOUCH N_det psi_det psi_det_sorted_bit_tc c0_weight psi_r_coef_sorted_bit psi_l_coef_sorted_bit + endif + psi_det = psi_det_sorted_tc + psi_r_coef_bi_ortho = psi_r_coef_sorted_bi_ortho + psi_l_coef_bi_ortho = psi_l_coef_sorted_bi_ortho + SOFT_TOUCH psi_det psi_r_coef_bi_ortho psi_l_coef_bi_ortho psi_det_sorted_bit_tc psi_r_coef_sorted_bit psi_l_coef_sorted_bit + deallocate (duplicate,bit_tmp) +end + + + BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit_tc, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_r_coef_sorted_bit, (N_det,N_states) ] +&BEGIN_PROVIDER [ double precision, psi_l_coef_sorted_bit, (N_det,N_states) ] + implicit none + BEGIN_DOC + ! Determinants on which we apply $\langle i|H|psi \rangle$ for perturbation. + ! They are sorted by determinants interpreted as integers. Useful + ! to accelerate the search of a random determinant in the wave + ! function. + END_DOC + + call sort_dets_by_det_search_key(N_det, psi_det, psi_r_coef_bi_ortho, size(psi_r_coef_bi_ortho,1), & + psi_det_sorted_bit_tc, psi_r_coef_sorted_bit, N_states) + call sort_dets_by_det_search_key(N_det, psi_det, psi_l_coef_bi_ortho, size(psi_l_coef_bi_ortho,1), & + psi_det_sorted_bit_tc, psi_l_coef_sorted_bit, N_states) + +END_PROVIDER diff --git a/src/fci_tc_bi/diagonalize_ci.irp.f b/src/fci_tc_bi/diagonalize_ci.irp.f new file mode 100644 index 00000000..56c561ac --- /dev/null +++ b/src/fci_tc_bi/diagonalize_ci.irp.f @@ -0,0 +1,100 @@ + +subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2) + use selection_types + implicit none + integer, intent(inout) :: ndet ! number of determinants from before + double precision, intent(inout) :: E_tc,norm ! E and norm from previous wave function + type(pt2_type) , intent(in) :: pt2_data ! PT2 from previous wave function + logical, intent(in) :: print_pt2 + BEGIN_DOC +! Replace the coefficients of the CI states by the coefficients of the +! eigenstates of the CI matrix + END_DOC + integer :: i,j + double precision :: pt2_tmp,pt1_norm,rpt2_tmp,abs_pt2 + pt2_tmp = pt2_data % pt2(1) + abs_pt2 = pt2_data % variance(1) + pt1_norm = pt2_data % overlap(1,1) + rpt2_tmp = pt2_tmp/(1.d0 + pt1_norm) + print*,'*****' + print*,'New wave function information' + print*,'N_det tc = ',N_det + print*,'norm_ground_left_right_bi_orth = ',norm_ground_left_right_bi_orth + print*,'eigval_right_tc = ',eigval_right_tc_bi_orth(1) + print*,'Ndet, E_tc = ',N_det,eigval_right_tc_bi_orth(1) + print*,'*****' + if(print_pt2)then + print*,'*****' + print*,'previous wave function info' + print*,'norm(before) = ',norm + print*,'E(before) = ',E_tc + print*,'PT1 norm = ',dsqrt(pt1_norm) + print*,'PT2 = ',pt2_tmp + print*,'rPT2 = ',rpt2_tmp + print*,'|PT2| = ',abs_pt2 + print*,'Positive PT2 = ',(pt2_tmp + abs_pt2)*0.5d0 + print*,'Negative PT2 = ',(pt2_tmp - abs_pt2)*0.5d0 + print*,'E(before) + PT2 = ',E_tc + pt2_tmp/norm + print*,'E(before) +rPT2 = ',E_tc + rpt2_tmp/norm + write(*,'(A28,X,I10,X,100(F16.8,X))')'Ndet,E,E+PT2,E+RPT2,|PT2|=',ndet,E_tc ,E_tc + pt2_tmp/norm,E_tc + rpt2_tmp/norm,abs_pt2 + print*,'*****' + endif + E_tc = eigval_right_tc_bi_orth(1) + norm = norm_ground_left_right_bi_orth + ndet = N_det + do j=1,N_states + do i=1,N_det + psi_l_coef_bi_ortho(i,j) = leigvec_tc_bi_orth(i,j) + psi_r_coef_bi_ortho(i,j) = reigvec_tc_bi_orth(i,j) + psi_coef(i,j) = dabs(psi_l_coef_bi_ortho(i,j) * psi_r_coef_bi_ortho(i,j)) + enddo + enddo + SOFT_TOUCH eigval_left_tc_bi_orth eigval_right_tc_bi_orth leigvec_tc_bi_orth reigvec_tc_bi_orth norm_ground_left_right_bi_orth psi_coef psi_l_coef_bi_ortho psi_r_coef_bi_ortho + + + + call save_tc_bi_ortho_wavefunction +end + +subroutine print_CI_dressed(ndet, E_tc,norm,pt2_data,print_pt2) + use selection_types + implicit none + integer, intent(inout) :: ndet ! number of determinants from before + double precision, intent(inout) :: E_tc,norm ! E and norm from previous wave function + type(pt2_type) , intent(in) :: pt2_data ! PT2 from previous wave function + logical, intent(in) :: print_pt2 + BEGIN_DOC +! Replace the coefficients of the CI states by the coefficients of the +! eigenstates of the CI matrix + END_DOC + integer :: i,j + print*,'*****' + print*,'New wave function information' + print*,'N_det tc = ',N_det + print*,'norm_ground_left_right_bi_orth = ',norm_ground_left_right_bi_orth + print*,'eigval_right_tc = ',eigval_right_tc_bi_orth(1) + print*,'Ndet, E_tc = ',N_det,eigval_right_tc_bi_orth(1) + print*,'*****' + if(print_pt2)then + print*,'*****' + print*,'previous wave function info' + print*,'norm(before) = ',norm + print*,'E(before) = ',E_tc + print*,'PT1 norm = ',dsqrt(pt2_data % overlap(1,1)) + print*,'E(before) + PT2 = ',E_tc + (pt2_data % pt2(1))/norm + print*,'PT2 = ',pt2_data % pt2(1) + print*,'Ndet, E_tc, E+PT2 = ',ndet,E_tc,E_tc + (pt2_data % pt2(1))/norm,dsqrt(pt2_data % overlap(1,1)) + print*,'*****' + endif + E_tc = eigval_right_tc_bi_orth(1) + norm = norm_ground_left_right_bi_orth + ndet = N_det + do j=1,N_states + do i=1,N_det + psi_coef(i,j) = reigvec_tc_bi_orth(i,j) + enddo + enddo + SOFT_TOUCH eigval_left_tc_bi_orth eigval_right_tc_bi_orth leigvec_tc_bi_orth norm_ground_left_right_bi_orth psi_coef reigvec_tc_bi_orth + +end + diff --git a/src/fci_tc_bi/fci_tc_bi_ortho.irp.f b/src/fci_tc_bi/fci_tc_bi_ortho.irp.f new file mode 100644 index 00000000..84ac8166 --- /dev/null +++ b/src/fci_tc_bi/fci_tc_bi_ortho.irp.f @@ -0,0 +1,85 @@ +program fci + implicit none + BEGIN_DOC + ! Selected Full Configuration Interaction with stochastic selection + ! and PT2. + ! + ! This program performs a |CIPSI|-like selected |CI| using a + ! stochastic scheme for both the selection of the important Slater + ! determinants and the computation of the |PT2| correction. This + ! |CIPSI|-like algorithm will be performed for the lowest states of + ! the variational space (see :option:`determinants n_states`). The + ! |FCI| program will stop when reaching at least one the two following + ! conditions: + ! + ! * number of Slater determinants > :option:`determinants n_det_max` + ! * abs(|PT2|) less than :option:`perturbation pt2_max` + ! + ! The following other options can be of interest: + ! + ! :option:`determinants read_wf` + ! When set to |false|, the program starts with a ROHF-like Slater + ! determinant as a guess wave function. When set to |true|, the + ! program starts with the wave function(s) stored in the |EZFIO| + ! directory as guess wave function(s). + ! + ! :option:`determinants s2_eig` + ! When set to |true|, the selection will systematically add all the + ! necessary Slater determinants in order to have a pure spin wave + ! function with an |S^2| value corresponding to + ! :option:`determinants expected_s2`. + ! + ! For excited states calculations, it is recommended to start with + ! :ref:`cis` or :ref:`cisd` guess wave functions, eventually in + ! a restricted set of |MOs|, and to set :option:`determinants s2_eig` + ! to |true|. + ! + END_DOC + + + 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_cipsi_tc + +end + + +subroutine run_cipsi_tc + + implicit none + + if (.not.is_zmq_slave) then + 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 + ! --- + + if (do_pt2) then + call run_stochastic_cipsi + else + call run_cipsi + endif + + else + PROVIDE mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e pt2_min_parallel_tasks + 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 + ! --- + + call run_slave_cipsi + + endif + +end diff --git a/src/fci_tc_bi/generators.irp.f b/src/fci_tc_bi/generators.irp.f new file mode 100644 index 00000000..55c0cbb9 --- /dev/null +++ b/src/fci_tc_bi/generators.irp.f @@ -0,0 +1,51 @@ +use bitmasks + +BEGIN_PROVIDER [ integer, N_det_generators ] + implicit none + BEGIN_DOC + ! For Single reference wave functions, the number of generators is 1 : the + ! Hartree-Fock determinant + END_DOC + integer :: i + double precision :: norm + call write_time(6) + norm = 1.d0 + N_det_generators = N_det + do i=1,N_det + norm = norm - psi_average_norm_contrib_sorted_tc(i) + if (norm - 1.d-10 < 1.d0 - threshold_generators) then + N_det_generators = i + exit + endif + enddo + N_det_generators = max(N_det_generators,1) + call write_int(6,N_det_generators,'Number of generators') +END_PROVIDER + + BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ] + implicit none + BEGIN_DOC + ! For Single reference wave functions, the generator is the + ! Hartree-Fock determinant + END_DOC + psi_det_generators(1:N_int,1:2,1:N_det) = psi_det_sorted_tc(1:N_int,1:2,1:N_det) + psi_coef_generators(1:N_det,1:N_states) = psi_coef_sorted_tc(1:N_det,1:N_states) + +END_PROVIDER + + BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_tc_gen, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_coef_sorted_tc_gen, (psi_det_size,N_states) ] +&BEGIN_PROVIDER [ integer, psi_det_sorted_tc_gen_order, (psi_det_size) ] + + implicit none + BEGIN_DOC + ! For Single reference wave functions, the generator is the + ! Hartree-Fock determinant + END_DOC + psi_det_sorted_tc_gen = psi_det_sorted_tc + psi_coef_sorted_tc_gen = psi_coef_sorted_tc + psi_det_sorted_tc_gen_order = psi_det_sorted_tc_order +END_PROVIDER + + diff --git a/src/fci_tc_bi/save_energy.irp.f b/src/fci_tc_bi/save_energy.irp.f new file mode 100644 index 00000000..7c41d00f --- /dev/null +++ b/src/fci_tc_bi/save_energy.irp.f @@ -0,0 +1,9 @@ +subroutine save_energy(E,pt2) + implicit none + BEGIN_DOC +! Saves the energy in |EZFIO|. + END_DOC + double precision, intent(in) :: E(N_states), pt2(N_states) + call ezfio_set_fci_tc_energy(E(1:N_states)) + call ezfio_set_fci_tc_energy_pt2(E(1:N_states)+pt2(1:N_states)) +end diff --git a/src/fci_tc_bi/scripts_fci_tc/CH2.xyz b/src/fci_tc_bi/scripts_fci_tc/CH2.xyz new file mode 100644 index 00000000..9fa57f4b --- /dev/null +++ b/src/fci_tc_bi/scripts_fci_tc/CH2.xyz @@ -0,0 +1,6 @@ +3 + +C 6.000000 0.000000 0.000000 0.173480 +H 1.000000 0.000000 -0.861500 -0.520430 +H 1.000000 0.000000 0.861500 -0.520430 + diff --git a/src/fci_tc_bi/scripts_fci_tc/FH.xyz b/src/fci_tc_bi/scripts_fci_tc/FH.xyz new file mode 100644 index 00000000..9a1563f4 --- /dev/null +++ b/src/fci_tc_bi/scripts_fci_tc/FH.xyz @@ -0,0 +1,5 @@ +2 + +H 0.000000 0.000000 -0.825120 +F 0.000000 0.000000 0.091680 + diff --git a/src/fci_tc_bi/scripts_fci_tc/extract_tables.sh b/src/fci_tc_bi/scripts_fci_tc/extract_tables.sh new file mode 100755 index 00000000..a585884e --- /dev/null +++ b/src/fci_tc_bi/scripts_fci_tc/extract_tables.sh @@ -0,0 +1,16 @@ + +input=h2o +basis=dz +EZFIO=${input}_${basis}_bi_ortho +file=${EZFIO}.tc_fci.out +grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" ${file} | cut -d "=" -f 2 > data_${EZFIO} +file=${EZFIO}.tc_fci_normal_order.out +grep "Ndet,E,E+PT2,E+RPT2=" ${file} | cut -d "=" -f 2 > data_${EZFIO}_normal + +#EZFIO=${input}_${basis}_ortho +#file=${EZFIO}.tc_fci.out +#grep "Ndet, E_tc, E+PT2 =" ${file} | cut -d "=" -f 2 > data_${EZFIO} +#file=${EZFIO}.tc_fci_normal_order.out +#grep "Ndet, E_tc, E+PT2 =" ${file} | cut -d "=" -f 2 > data_${EZFIO}_normal + +#zip data_${input}_${basis}.zip data* diff --git a/src/fci_tc_bi/scripts_fci_tc/h2o.sh b/src/fci_tc_bi/scripts_fci_tc/h2o.sh new file mode 100644 index 00000000..d0afca30 --- /dev/null +++ b/src/fci_tc_bi/scripts_fci_tc/h2o.sh @@ -0,0 +1,41 @@ +#!/bin/bash +# This is a sample PBS script +# temps CPU a ajuster au calcul + #PBS -l cput=2000:00:00 + #PBS -l nodes=1:ppn=16 +# memoire a ajuster au calcul + #PBS -l vmem=100gb +# a changer +# Pour savoir sur quel noeud on est +#echo $HOSTNAME +# Startdir = ou sont les fichiers d'input, par defaut HOMEDIR +# +StartDir=$PBS_O_WORKDIR +echo $StartDir +# +# SCRATCHDIR = espace temporaire (local au noeud et a vider apres le calcul) +# NE PAS MODIFIER +ulimit -s unlimited +export SCRATCHDIR=/scratch/$USER/$PBS_JOBID +# +cd $StartDir + + +############################################################################ +#### EXAMPLE OF SCRIPT TO RUN A CIPSI CALCULATION ON 5 STATES ON THE Ne^+ CATION +#### USING NATURAL ORBITALS OF A SMALL CIPSI AS MOS +#### ALL STATES WILL HAVE THE SAME SPIN SIMETRY : A DOUBLET + +####### YOU PUT THE PATH TO YOUR +QP_ROOT=/home_lct/eginer/programs/qp2 +source ${QP_ROOT}/quantum_package.rc +####### YOU LOAD SOME LIBRARIES +alias python3='/programmes/installation/Python/3.7.1/bin/python3' +type -a python3 + +export OMP_NUM_THREADS=16 + +module load intel2016_OMPI-V2 + +source ~/programs/qp2/quantum_package.rc +./script.sh h2o dz O 1 diff --git a/src/fci_tc_bi/scripts_fci_tc/h2o.xyz b/src/fci_tc_bi/scripts_fci_tc/h2o.xyz new file mode 100644 index 00000000..dee51ffc --- /dev/null +++ b/src/fci_tc_bi/scripts_fci_tc/h2o.xyz @@ -0,0 +1,6 @@ +3 + +O 0.000000 0.000000 0.000000 +H 0.000000 0.000000 0.957200 +H -0.926627 0.000000 -0.239987 + diff --git a/src/fci_tc_bi/scripts_fci_tc/script.sh b/src/fci_tc_bi/scripts_fci_tc/script.sh new file mode 100755 index 00000000..58585658 --- /dev/null +++ b/src/fci_tc_bi/scripts_fci_tc/script.sh @@ -0,0 +1,31 @@ +source /home_lct/eginer/qp2/quantum_package.rc +input=$1 + basis=$2 + atom=$3 + mul=$4 + EXPORT_OMP_NUM_THREADS=16 + dir=${input}_${basis} + mkdir ${dir} + cp ${input}.xyz ${dir}/ + cd $dir + EZFIO=${input}_${basis}_bi_ortho + qp create_ezfio -b "${atom}:cc-pcv${basis}|H:cc-pv${basis}" ${input}.xyz -m $mul -o $EZFIO + qp run scf + # Getting THE GOOD VALUE OF MU + qp run print_mu_av_tc | tee ${EZFIO_FILE}.mu_av.out + mu=`grep "average_mu_rs_c_lda =" ${EZFIO_FILE}.mu_av.out | cut -d "=" -f 2` + qp set ao_two_e_erf_ints mu_erf $mu + # Carrying the BI-ORTHO TC-SCF + qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out + # Three body terms without normal order + ### THREE E TERMS FOR FCI + qp set tc_keywords three_body_h_tc True + qp set tc_keywords double_normal_ord False + qp set perturbation pt2_max 0.003 + qp run fci_tc_bi_ortho | tee ${EZFIO_FILE}.tc_fci.out + # Three body terms with normal order + qp set tc_keywords double_normal_ord True + qp run fci_tc_bi_ortho | tee ${EZFIO_FILE}.tc_fci_normal_order.out + +cd ../ + diff --git a/src/fci_tc_bi/selectors.irp.f b/src/fci_tc_bi/selectors.irp.f new file mode 100644 index 00000000..af1176d2 --- /dev/null +++ b/src/fci_tc_bi/selectors.irp.f @@ -0,0 +1,100 @@ +use bitmasks + +BEGIN_PROVIDER [ double precision, threshold_selectors ] + implicit none + BEGIN_DOC + ! Thresholds on selectors (fraction of the square of the norm) + END_DOC + threshold_selectors = dsqrt(threshold_generators) +END_PROVIDER + +BEGIN_PROVIDER [ integer, N_det_selectors] + implicit none + BEGIN_DOC + ! For Single reference wave functions, the number of selectors is 1 : the + ! Hartree-Fock determinant + END_DOC + integer :: i + double precision :: norm, norm_max + call write_time(6) + N_det_selectors = N_det + norm = 1.d0 + do i=1,N_det + norm = norm - psi_average_norm_contrib_tc(i) + if (norm - 1.d-10 < 1.d0 - threshold_selectors) then + N_det_selectors = i + exit + endif + enddo + N_det_selectors = max(N_det_selectors,N_det_generators) + call write_int(6,N_det_selectors,'Number of selectors') +END_PROVIDER + + BEGIN_PROVIDER [ integer(bit_kind), psi_selectors, (N_int,2,psi_selectors_size) ] +&BEGIN_PROVIDER [ double precision, psi_selectors_coef, (psi_selectors_size,N_states) ] +&BEGIN_PROVIDER [ double precision, psi_selectors_coef_tc, (psi_selectors_size,2,N_states) ] + implicit none + BEGIN_DOC + ! Determinants on which we apply for perturbation. + END_DOC + integer :: i,k + + do i=1,N_det_selectors + do k=1,N_int + psi_selectors(k,1,i) = psi_det_sorted_tc(k,1,i) + psi_selectors(k,2,i) = psi_det_sorted_tc(k,2,i) + enddo + enddo + do k=1,N_states + do i=1,N_det_selectors + psi_selectors_coef(i,k) = psi_coef_sorted_tc_gen(i,k) + psi_selectors_coef_tc(i,1,k) = psi_l_coef_sorted_bi_ortho(i,k) + psi_selectors_coef_tc(i,2,k) = psi_r_coef_sorted_bi_ortho(i,k) +! psi_selectors_coef_tc(i,1,k) = 1.d0 +! psi_selectors_coef_tc(i,2,k) = 1.d0 + enddo + enddo + +END_PROVIDER + + BEGIN_PROVIDER [ double precision, psi_selectors_coef_transp, (N_states,psi_selectors_size) ] +&BEGIN_PROVIDER [ double precision, psi_selectors_coef_transp_tc, (N_states,2,psi_selectors_size) ] + implicit none + BEGIN_DOC + ! Transposed psi_selectors + END_DOC + integer :: i,k + + do i=1,N_det_selectors + do k=1,N_states + psi_selectors_coef_transp(k,i) = psi_selectors_coef(i,k) + psi_selectors_coef_transp_tc(k,1,i) = psi_selectors_coef_tc(i,1,k) + psi_selectors_coef_transp_tc(k,2,i) = psi_selectors_coef_tc(i,2,k) + enddo + enddo +END_PROVIDER + + BEGIN_PROVIDER [ double precision, psi_selectors_rcoef_bi_orth_transp, (N_states, psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_selectors_lcoef_bi_orth_transp, (N_states, psi_det_size) ] + + implicit none + integer :: i, k + + psi_selectors_rcoef_bi_orth_transp = 0.d0 + psi_selectors_lcoef_bi_orth_transp = 0.d0 + + print*,'N_det,N_det_selectors',N_det,N_det_selectors + do i = 1, N_det_selectors + do k = 1, N_states + psi_selectors_rcoef_bi_orth_transp(k,i) = psi_r_coef_sorted_bi_ortho(i,k) + psi_selectors_lcoef_bi_orth_transp(k,i) = psi_l_coef_sorted_bi_ortho(i,k) + enddo + enddo + +END_PROVIDER + +BEGIN_PROVIDER [ integer, psi_selectors_size ] + implicit none + psi_selectors_size = psi_det_size +END_PROVIDER + diff --git a/src/fci_tc_bi/zmq.irp.f b/src/fci_tc_bi/zmq.irp.f new file mode 100644 index 00000000..cb2df483 --- /dev/null +++ b/src/fci_tc_bi/zmq.irp.f @@ -0,0 +1,103 @@ +BEGIN_TEMPLATE + +integer function zmq_put_$X(zmq_to_qp_run_socket,worker_id) + use f77_zmq + implicit none + BEGIN_DOC +! Put $X on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer :: rc + character*(256) :: msg + + zmq_put_$X = 0 + + write(msg,'(A,1X,I8,1X,A200)') 'put_data '//trim(zmq_state), worker_id, '$X' + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE) + if (rc /= len(trim(msg))) then + zmq_put_$X = -1 + return + endif + + rc = f77_zmq_send(zmq_to_qp_run_socket,$X,4,0) + if (rc /= 4) then + zmq_put_$X = -1 + return + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:rc) /= 'put_data_reply ok') then + zmq_put_$X = -1 + return + endif + +end + +integer function zmq_get_$X(zmq_to_qp_run_socket, worker_id) + use f77_zmq + implicit none + BEGIN_DOC +! Get $X from the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer :: rc + character*(256) :: msg + + PROVIDE zmq_state + zmq_get_$X = 0 + if (mpi_master) then + + write(msg,'(A,1X,I8,1X,A200)') 'get_data '//trim(zmq_state), worker_id, '$X' + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0) + if (rc /= len(trim(msg))) then + zmq_get_$X = -1 + go to 10 + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:14) /= 'get_data_reply') then + zmq_get_$X = -1 + go to 10 + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,$X,4,0) + if (rc /= 4) then + zmq_get_$X = -1 + go to 10 + endif + + endif + + 10 continue + + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: ierr + + call MPI_BCAST (zmq_get_$X, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here//': Unable to broadcast N_det_generators' + stop -1 + endif + call MPI_BCAST ($X, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here//': Unable to broadcast N_det_generators' + stop -1 + endif + IRP_ENDIF + +end + +SUBST [ X ] + +N_det_generators ;; +N_det_selectors ;; + +END_TEMPLATE +