diff --git a/configure b/configure index b034f570..99a98261 100755 --- a/configure +++ b/configure @@ -138,7 +138,7 @@ ezfio = Info( default_path=join(QP_ROOT_INSTALL, "EZFIO")) zeromq = Info( - url='https://github.com/zeromq/libzmq/archive/v4.2.5.tar.gz' + url='https://github.com/zeromq/libzmq/archive/v4.2.5.tar.gz', description=' ZeroMQ', default_path=join(QP_ROOT_LIB, "libzmq.a")) diff --git a/data/basis/ncsu-vdz b/data/basis/ncsu-vdz new file mode 100644 index 00000000..7ae71203 --- /dev/null +++ b/data/basis/ncsu-vdz @@ -0,0 +1,1303 @@ +CARBON +S 9 1.00 +1 13.073594 0.0051583 +2 6.541187 0.0603424 +3 4.573411 -0.1978471 +4 1.637494 -0.0810340 +5 0.819297 0.2321726 +6 0.409924 0.2914643 +7 0.231300 0.4336405 +8 0.102619 0.2131940 +9 0.051344 0.0049848 +S 1 1.00 +1 0.127852 1.000000 +P 9 1.00 +1 9.934169 0.0209076 +2 3.886955 0.0572698 +3 1.871016 0.1122682 +4 0.935757 0.2130082 +5 0.468003 0.2835815 +6 0.239473 0.3011207 +7 0.117063 0.2016934 +8 0.058547 0.0453575 +9 0.029281 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31.5381126304 +599.224139977 3 31.0692553147 +-244.689154841 2 30.5903586806 +-1.2934952584 2 14.0514106386 +2 +66.2756081341 2 12.7723591969 +370.71371825 2 29.355622426 +2 +49.7626505709 2 12.5247148487 +271.662810283 2 33.5169454376 + diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f index ad653c8c..dc739c75 100644 --- a/plugins/MRCC_Utils/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -1,6 +1,6 @@ use bitmasks - BEGIN_PROVIDER [ integer, mrmode ] +BEGIN_PROVIDER [ integer, mrmode ] mrmode = 0 END_PROVIDER diff --git a/plugins/mrcepa0/dressing.irp.f b/plugins/mrcepa0/dressing.irp.f index f76a1424..319d0603 100644 --- a/plugins/mrcepa0/dressing.irp.f +++ b/plugins/mrcepa0/dressing.irp.f @@ -216,11 +216,9 @@ subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_b double precision :: hIk, hla, hIl, sla, dIk(N_states), dka(N_states), dIa(N_states), hka double precision, allocatable :: dIa_hla(:,:), dIa_sla(:,:) double precision :: haj, phase, phase2 - double precision :: f(N_states), ci_inv(N_states) integer :: exc(0:2,2,2) integer :: h1,h2,p1,p2,s1,s2 integer(bit_kind) :: tmp_det(Nint,2) - integer :: iint, ipos integer :: i_state, k_sd, l_sd, i_I, i_alpha integer(bit_kind),allocatable :: miniList(:,:,:) @@ -422,9 +420,6 @@ subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_b enddo enddo - do i_state=1,N_states - ci_inv(i_state) = psi_ref_coef_inv(i_I,i_state) - enddo do l_sd=1,idx_alpha(0) k_sd = idx_alpha(l_sd) hla = hij_cache(k_sd) @@ -1118,3 +1113,135 @@ end +subroutine get_cc_coef(tq,c_alpha) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: tq(N_int,2) + double precision, intent(out) :: c_alpha(N_states) + + integer :: k + integer :: degree1, degree2, degree + + double precision :: hla, hka, dIk(N_states), dka(N_states), dIa(N_states) + double precision :: phase, phase2 + integer :: exc(0:2,2,2) + integer :: h1,h2,p1,p2,s1,s2 + integer(bit_kind) :: tmp_det(N_int,2) + integer :: i_state, k_sd, l_sd, i_I + logical :: ok + + if (perturbative_triples) then + PROVIDE one_anhil fock_virt_total fock_core_inactive_total one_creat + endif + + + c_alpha(1:N_states) = 0.d0 + + do i_I=1,N_det_ref + ! Find triples and quadruple grand parents + call get_excitation_degree(tq,psi_ref(1,1,i_I),degree1,N_int) + if (degree1 < 3) then + return + endif + enddo + + ! |I> + do i_I=1,N_det_ref + ! Find triples and quadruple grand parents + call get_excitation_degree(tq,psi_ref(1,1,i_I),degree1,N_int) + if (degree1 > 4) then + cycle + endif + if ( (degree1 < 3).or.(degree1 > 4) ) stop 'bug' + + do i_state=1,N_states + dIa(i_state) = 0.d0 + enddo + + ! |alpha> + do k_sd=1,N_det_non_ref + + call get_excitation_degree(tq,psi_non_ref(1,1,k_sd),degree,N_int) + if (degree > 2) then + cycle + endif + + call get_excitation_degree(psi_ref(1,1,i_I),psi_non_ref(1,1,k_sd),degree,N_int) + if (degree > 2) then + cycle + endif + + ! + + ! |l> = Exc(k -> alpha) |I> + call get_excitation(psi_non_ref(1,1,k_sd),tq,exc,degree2,phase,N_int) + call decode_exc(exc,degree2,h1,p1,h2,p2,s1,s2) + + tmp_det(1:N_int,1:2) = psi_ref(1:N_int,1:2,i_I) + + call apply_excitation(psi_ref(1,1,i_I), exc, tmp_det, ok, N_int) + + do i_state=1,N_states + dIK(i_state) = dij(i_I, k_sd, i_state) + enddo + + ! + do i_state=1,N_states + dka(i_state) = 0.d0 + enddo + + if (ok) then + do l_sd=k_sd+1,N_det_non_ref + call get_excitation_degree(tmp_det,psi_non_ref(1,1,l_sd),degree,N_int) + if (degree == 0) then + call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,l_sd),exc,degree,phase2,N_int) + do i_state=1,N_states + dka(i_state) = dij(i_I, l_sd, i_state) * phase * phase2 + enddo + exit + endif + enddo + + else if (perturbative_triples) then + ! Linked + + call i_h_j(tq,psi_non_ref(1,1,k_sd),N_int,hka) + if (dabs(hka) > 1.d-12) then + double precision :: Delta_E(N_states) + call get_delta_e_dyall_general_mp(psi_ref(1,1,i_I),tq,Delta_E) + + do i_state=1,N_states + ASSERT (Delta_E(i_state) < 0.d0) + dka(i_state) = hka / Delta_E(i_state) + enddo + endif + + endif + + if (perturbative_triples.and. (degree2 == 1) ) then + call i_h_j(psi_ref(1,1,i_I),tmp_det,N_int,hka) + call i_h_j(tq,psi_non_ref(1,1,k_sd),N_int,hla) + hka = hla - hka + if (dabs(hka) > 1.d-12) then + call get_delta_e_dyall_general_mp(psi_ref(1,1,i_I),tq,Delta_E) + do i_state=1,N_states + ASSERT (Delta_E(i_state) < 0.d0) + dka(i_state) = hka / Delta_E(i_state) + enddo + endif + + endif + + do i_state=1,N_states + dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state) + enddo + enddo + + do i_state=1,N_states + c_alpha(i_state) += dIa(i_state) * psi_ref_coef(i_I,i_state) + enddo + + enddo + +end diff --git a/plugins/mrcepa0/save_mrcc_wavefunction.irp.f b/plugins/mrcepa0/save_mrcc_wavefunction.irp.f new file mode 100644 index 00000000..49a38557 --- /dev/null +++ b/plugins/mrcepa0/save_mrcc_wavefunction.irp.f @@ -0,0 +1,50 @@ +program save_mrcc_wf + implicit none + + threshold_generators = 1.d0 + threshold_selectors = 1.d0 + TOUCH threshold_generators threshold_selectors + + mrmode=5 + read_wf = .True. + SOFT_TOUCH read_wf mrmode + call generate_all_alpha_beta_det_products + + call run1 + call run2 +end + +subroutine run1 + implicit none + + integer :: k + double precision :: c_alpha(N_states) + call set_generators_bitmasks_as_holes_and_particles + + do k=1,N_det + if (maxval(abs(psi_coef(k,1:N_states))) == 0.d0) then + call get_cc_coef(psi_det(1,1,k), c_alpha) + psi_coef(k,1:N_states) = c_alpha(1:N_states) + endif + enddo + SOFT_TOUCH psi_coef +end + +subroutine run2 + implicit none + + integer :: k + double precision :: c_alpha(N_states) + + psi_det(1:N_int,1:2,1:N_det) = psi_det_sorted(1:N_int,1:2,1:N_det) + psi_coef(1:N_det,1:N_states) = psi_coef_sorted(1:N_det,1:N_states) + do k=N_det,1,-1 + if (maxval(abs(psi_coef(k,1:N_states))) > 0.d0) then + exit + endif + enddo + N_det = k + SOFT_TOUCH N_det psi_coef psi_det + call save_wavefunction +end + diff --git a/src/Determinants/determinants.irp.f b/src/Determinants/determinants.irp.f index d01c80ff..276755fa 100644 --- a/src/Determinants/determinants.irp.f +++ b/src/Determinants/determinants.irp.f @@ -721,6 +721,7 @@ subroutine apply_excitation(det, exc, res, ok, Nint) case default print *, degree print *, "apply ex" + print *, 1.d0/0.d0 ! For traceback STOP end select ! END INLINE diff --git a/src/Determinants/spindeterminants.irp.f b/src/Determinants/spindeterminants.irp.f index ffa7c269..9a39212c 100644 --- a/src/Determinants/spindeterminants.irp.f +++ b/src/Determinants/spindeterminants.irp.f @@ -671,7 +671,10 @@ subroutine create_wf_of_psi_bilinear_matrix(truncate) do i=1,N_det norm(1) += psi_average_norm_contrib_sorted(i) if (truncate) then - if (norm(1) >= 0.999999d0) then + if (norm(1) >= 1.d0) then + exit + endif + if (psi_average_norm_contrib_sorted(i) == 0.d0) then exit endif endif