mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-25 13:41:47 +02:00
merged parallel version.
This commit is contained in:
commit
5517506b9a
@ -287,7 +287,8 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
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call write_int(6,nproc_target,'Number of threads for PT2')
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call write_double(6,mem,'Memory (Gb)')
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call omp_set_nested(.false.)
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call omp_set_max_active_levels(1)
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print '(A)', '========== ======================= ===================== ===================== ==========='
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@ -673,10 +673,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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w = 0d0
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! integer(bit_kind) :: occ(N_int,2), n
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! call configuration_of_det(det,occ,N_int)
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! call configuration_to_dets_size(occ,n,elec_alpha_num,N_int)
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e_pert = 0.d0
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coef = 0.d0
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logical :: do_diag
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@ -704,7 +700,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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double precision :: eigvalues(N_states+1)
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double precision :: work(1+6*(N_states+1)+2*(N_states+1)**2)
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integer :: iwork(3+5*(N_states+1)), info, k ,n
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integer :: iwork(3+5*(N_states+1)), info, k
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if (do_diag) then
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double precision :: pt2_matrix(N_states+1,N_states+1)
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@ -770,36 +766,43 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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case(5)
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! Variance selection
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! w = w - alpha_h_psi * alpha_h_psi * s_weight(istate,istate)
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w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate))
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! do jstate=1,N_states
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! if (istate == jstate) cycle
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! w = w + dabs(alpha_h_psi*mat(jstate,p1,p2)) * s_weight(istate,jstate)
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! enddo
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if (h0_type == 'CFG') then
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w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate)) &
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/ c0_weight(istate)
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else
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w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate))
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endif
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case(6)
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! w = w - coef(istate) * coef(istate) * s_weight(istate,istate)
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w = min(w,- coef(istate) * coef(istate) * s_weight(istate,istate))
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! do jstate=1,N_states
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! if (istate == jstate) cycle
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! w = w + dabs(coef(istate)*coef(jstate)) * s_weight(istate,jstate)
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! enddo
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if (h0_type == 'CFG') then
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w = min(w,- coef(istate) * coef(istate) * s_weight(istate,istate)) &
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/ c0_weight(istate)
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else
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w = min(w,- coef(istate) * coef(istate) * s_weight(istate,istate))
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endif
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case default
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! Energy selection
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! w = w + e_pert(istate) * s_weight(istate,istate)
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w = min(w, e_pert(istate) * s_weight(istate,istate))
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! do jstate=1,N_states
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! if (istate == jstate) cycle
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! w = w + dabs(X(istate)*X(jstate)) * s_weight(istate,jstate)
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! enddo
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if (h0_type == 'CFG') then
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w = min(w, e_pert(istate) * s_weight(istate,istate)) / c0_weight(istate)
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else
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w = min(w, e_pert(istate) * s_weight(istate,istate))
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endif
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end select
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end do
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! w = dble(n) * w
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integer(bit_kind) :: occ(N_int,2), n
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if (h0_type == 'CFG') then
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do k=1,N_int
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occ(k,1) = ieor(det(k,1),det(k,2))
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occ(k,2) = iand(det(k,1),det(k,2))
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enddo
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call configuration_to_dets_size(occ,n,elec_alpha_num,N_int)
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n = max(n,1)
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w *= dble(n)
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endif
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if(w <= buf%mini) then
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call add_to_selection_buffer(buf, det, w)
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@ -380,6 +380,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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p = 0
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q = 0
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if (N_int > 1) stop 'obtain_connected_i_foralpha : N_int > 1'
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do i=idxI,end_index
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Isomo = Ialpha(1,1)
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Idomo = Ialpha(1,2)
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@ -393,7 +394,6 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
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nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
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if((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
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!print *," --- IdsJ=",i
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select case(ndiffDOMO)
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case (0)
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! SOMO -> VMO
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@ -440,7 +440,10 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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starti = psi_config_data(i,1)
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endi = psi_config_data(i,2)
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nconnectedI += 1
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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do k=1,N_int
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connectedI(k,1,nconnectedI) = psi_configuration(k,1,i)
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connectedI(k,2,nconnectedI) = psi_configuration(k,2,i)
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enddo
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idxs_connectedI(nconnectedI)=starti
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excitationIds(1,nconnectedI)=p
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excitationIds(2,nconnectedI)=q
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@ -98,12 +98,12 @@ subroutine get_phase_qp_to_cfg(Ialpha, Ibeta, phaseout)
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do while(detb(k) /= 0_bit_kind)
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! Find the lowest beta electron and clear it
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ipos = trailz(detb(k))
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detb(k) = ibclr(detb(k),ipos)
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ipos = trailz(detb(k))
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detb(k) = ibclr(detb(k),ipos)
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! Create a mask will all MOs higher than the beta electron
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mask = not(shiftl(1_bit_kind,ipos + 1) - 1_bit_kind)
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! Apply the mask to the alpha string to count how many electrons to cross
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nperm = popcnt( iand(mask, deta(k)) )
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@ -176,7 +176,7 @@ end subroutine get_phase_qp_to_cfg
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istate = 1
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psi_csf_to_config_data(1) = 1
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phasedet = 1.0d0
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call omp_set_nested(.False.)
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call omp_set_max_active_levels(1)
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!$OMP PARALLEL
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!$OMP MASTER
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do i = 1,N_configuration
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@ -232,8 +232,7 @@ end subroutine get_phase_qp_to_cfg
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print *,"Norm det=",norm_det1, size(psi_coef_config,1), " Dim csf=", countcsf
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!$OMP END MASTER
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!$OMP END PARALLEL
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call omp_set_nested(.True.)
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call omp_set_max_active_levels(4)
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END_PROVIDER
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@ -886,6 +885,7 @@ end subroutine calculate_preconditioner_cfg
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subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze, istart, iend, ishift, istep)
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implicit none
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use bitmasks
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use omp_lib
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BEGIN_DOC
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! Documentation for sigma-vector calculation
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!
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@ -946,19 +946,13 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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real*8 :: diag_energies(n_CSF)
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real*8 :: tmpvar, tmptot
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! allocate
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allocate(alphas_Icfg(N_INT,2,max(sze,100)))
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allocate(listconnectedJ(N_INT,2,max(sze,100)))
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allocate(singlesI(N_INT,2,max(sze,100)))
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allocate(connectedI_alpha(N_INT,2,max(sze,100)))
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allocate(idxs_singlesI(max(sze,100)))
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allocate(idxs_connectedI_alpha(max(sze,100)))
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allocate(excitationIds_single(2,max(sze,100)))
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allocate(excitationTypes_single(max(sze,100)))
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allocate(excitationIds(2,max(sze,100)))
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allocate(excitationTypes(max(sze,100)))
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allocate(idslistconnectedJ(max(sze,100)))
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allocate(diagfactors(max(sze,100)))
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integer(omp_lock_kind), allocatable :: lock(:)
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call omp_set_max_active_levels(1)
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allocate(lock(sze))
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do i=1,sze
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call omp_init_lock(lock(i))
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enddo
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!print *," sze = ",sze
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call calculate_preconditioner_cfg(diag_energies)
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@ -972,7 +966,33 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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iend_cfg = psi_csf_to_config_data(iend)
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call omp_set_max_active_levels(1)
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP private(i,icfg, isomo, idomo, NSOMOI, NSOMOJ, nholes, k, listholes,&
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!$OMP holetype, vmotype, nvmos, listvmos, starti, endi, &
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!$OMP nsinglesI, singlesI,idxs_singlesI,excitationIds_single,&
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!$OMP excitationTypes_single, idxI, p, q, extype, pmodel, qmodel,&
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!$OMP Jsomo, Jdomo, startj, endj, kk, jj, ii, cnti, cntj, meCC1,&
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!$OMP Nalphas_Icfg,alphas_Icfg,connectedI_alpha, &
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!$OMP idxs_connectedI_alpha,nconnectedI,excitationIds,excitationTypes,diagfactors,&
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!$OMP totcolsTKI,rowsTKI,NSOMOalpha,rowsikpq, &
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!$OMP colsikpq, GIJpqrs,TKIGIJ,j,l,m,TKI,CCmattmp, moi, moj, mok, mol,&
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!$OMP diagfac) &
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!$OMP shared(istart_cfg, iend_cfg, psi_configuration, mo_num, psi_config_data,&
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!$OMP N_int, N_st, psi_out, psi_in, h_core_ri, AIJpqContainer,&
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!$OMP sze, NalphaIcfg_list,alphasIcfg_list, &
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!$OMP AIJpqMatrixDimsList, diag_energies, n_CSF, lock)
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allocate(singlesI(N_INT,2,max(sze,100)))
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allocate(idxs_singlesI(max(sze,100)))
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allocate(excitationIds_single(2,max(sze,100)))
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allocate(excitationTypes_single(max(sze,100)))
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!
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!!! Single Excitations !!!
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!$OMP DO SCHEDULE(dynamic,16)
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do i=istart_cfg,iend_cfg
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! if Seniority_range > 8 then
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@ -995,20 +1015,20 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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! bitmasks
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!do k = n_core_orb+1,n_core_orb + n_act_orb
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do k = 1,mo_num
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if(POPCNT(IAND(Isomo,IBSET(0_8,k-1))) .EQ. 1) then
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nholes += 1
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listholes(nholes) = k
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holetype(nholes) = 1
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endif
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if(POPCNT(IAND(Isomo,IBSET(0_8,k-1))) .EQ. 1) then
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nholes += 1
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listholes(nholes) = k
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holetype(nholes) = 1
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endif
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enddo
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! holes in DOMO
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!do k = n_core_orb+1,n_core_orb + n_act_orb
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do k = 1,mo_num
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if(POPCNT(IAND(Idomo,IBSET(0_8,k-1))) .EQ. 1) then
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nholes += 1
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listholes(nholes) = k
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holetype(nholes) = 2
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endif
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if(POPCNT(IAND(Idomo,IBSET(0_8,k-1))) .EQ. 1) then
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nholes += 1
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listholes(nholes) = k
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holetype(nholes) = 2
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endif
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enddo
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! find vmos
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@ -1017,84 +1037,92 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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nvmos = 0
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!do k = n_core_orb+1,n_core_orb + n_act_orb
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do k = 1,mo_num
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!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
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if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0) then
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nvmos += 1
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listvmos(nvmos) = k
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vmotype(nvmos) = 0
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else if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0 ) then
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nvmos += 1
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listvmos(nvmos) = k
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vmotype(nvmos) = 1
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end if
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!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
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if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0) then
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nvmos += 1
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listvmos(nvmos) = k
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vmotype(nvmos) = 0
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else if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0 ) then
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nvmos += 1
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listvmos(nvmos) = k
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vmotype(nvmos) = 1
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end if
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enddo
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! Icsf ids
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starti = psi_config_data(i,1)
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endi = psi_config_data(i,2)
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NSOMOI = getNSOMO(Icfg)
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call generate_all_singles_cfg_with_type(Icfg,singlesI,idxs_singlesI,excitationIds_single, &
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excitationTypes_single,nsinglesI,N_int)
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call generate_all_singles_cfg_with_type(Icfg,singlesI,idxs_singlesI,excitationIds_single,&
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excitationTypes_single,nsinglesI,N_int)
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do j = 1,nsinglesI
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idxI = idxs_singlesI(j)
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NSOMOJ = getNSOMO(singlesI(:,:,j))
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p = excitationIds_single(1,j)
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q = excitationIds_single(2,j)
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extype = excitationTypes_single(j)
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! Off diagonal terms
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call convertOrbIdsToModelSpaceIds(Icfg, singlesI(:,:,j), p, q, extype, pmodel, qmodel)
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Jsomo = singlesI(1,1,j)
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Jdomo = singlesI(1,2,j)
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idxI = idxs_singlesI(j)
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NSOMOJ = getNSOMO(singlesI(1,1,j))
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p = excitationIds_single(1,j)
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q = excitationIds_single(2,j)
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extype = excitationTypes_single(j)
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! Off diagonal terms
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call convertOrbIdsToModelSpaceIds(Icfg, singlesI(1,1,j), p, q, extype, pmodel, qmodel)
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Jsomo = singlesI(1,1,j)
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Jdomo = singlesI(1,2,j)
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! Add the hole on J
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if(POPCNT(IAND(Jsomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
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nholes += 1
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listholes(nholes) = q
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holetype(nholes) = 1
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endif
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if((POPCNT(IAND(Jdomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Idomo,IBSET(0_8,q-1))) .EQ. 0) .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
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nholes += 1
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listholes(nholes) = q
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holetype(nholes) = 2
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endif
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! Add the hole on J
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if(POPCNT(IAND(Jsomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
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nholes += 1
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listholes(nholes) = q
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holetype(nholes) = 1
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endif
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if((POPCNT(IAND(Jdomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Idomo,IBSET(0_8,q-1))) .EQ. 0) .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
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nholes += 1
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listholes(nholes) = q
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holetype(nholes) = 2
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endif
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startj = psi_config_data(idxI,1)
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endj = psi_config_data(idxI,2)
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startj = psi_config_data(idxI,1)
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endj = psi_config_data(idxI,2)
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!!! One-electron contribution !!!
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do kk = 1,n_st
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cnti = 0
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do ii = starti, endi
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cnti += 1
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cntj = 0
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do jj = startj, endj
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cntj += 1
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!meCC1 = AIJpqContainer(NSOMOI,extype,pmodel,qmodel,cnti,cntj)
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meCC1 = AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI)
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psi_out(kk,jj) += meCC1 * psi_in(kk,ii) * h_core_ri(p,q)
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enddo
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enddo
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!!! One-electron contribution !!!
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do ii = starti, endi
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cnti = ii-starti+1
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do jj = startj, endj
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cntj = jj-startj+1
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!meCC1 = AIJpqContainer(NSOMOI,extype,pmodel,qmodel,cnti,cntj)
|
||||
meCC1 = AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI)
|
||||
call omp_set_lock(lock(jj))
|
||||
do kk = 1,n_st
|
||||
psi_out(kk,jj) += meCC1 * psi_in(kk,ii) * h_core_ri(p,q)
|
||||
enddo
|
||||
call omp_unset_lock(lock(jj))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Undo setting in listholes
|
||||
if(POPCNT(IAND(Jsomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
|
||||
nholes -= 1
|
||||
endif
|
||||
if((POPCNT(IAND(Jdomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Idomo,IBSET(0_8,q-1))) .EQ. 0) .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
|
||||
nholes -= 1
|
||||
endif
|
||||
enddo
|
||||
! Undo setting in listholes
|
||||
if(POPCNT(IAND(Jsomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
|
||||
nholes -= 1
|
||||
endif
|
||||
if((POPCNT(IAND(Jdomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Idomo,IBSET(0_8,q-1))) .EQ. 0) .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
|
||||
nholes -= 1
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
deallocate(singlesI)
|
||||
deallocate(idxs_singlesI)
|
||||
deallocate(excitationIds_single)
|
||||
deallocate(excitationTypes_single)
|
||||
|
||||
!!! Double Excitations !!!
|
||||
allocate(alphas_Icfg(N_INT,2,max(sze,100)))
|
||||
allocate(connectedI_alpha(N_INT,2,max(sze,100)))
|
||||
allocate(idxs_connectedI_alpha(max(sze,100)))
|
||||
allocate(excitationIds(2,max(sze,100)))
|
||||
allocate(excitationTypes(max(sze,100)))
|
||||
allocate(diagfactors(max(sze,100)))
|
||||
|
||||
call omp_set_max_active_levels(0)
|
||||
!$OMP parallel
|
||||
!$OMP master
|
||||
! Loop over all selected configurations
|
||||
!$OMP DO SCHEDULE(dynamic,16)
|
||||
do i = istart_cfg,iend_cfg
|
||||
|
||||
! if Seniority_range > 8 then
|
||||
@ -1381,260 +1409,155 @@ subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, ie
|
||||
! else
|
||||
! cycle
|
||||
|
||||
Icfg(1,1) = psi_configuration(1,1,i)
|
||||
Icfg(1,2) = psi_configuration(1,2,i)
|
||||
Isomo = Icfg(1,1)
|
||||
Idomo = Icfg(1,2)
|
||||
NSOMOI = getNSOMO(Icfg)
|
||||
Icfg(1,1) = psi_configuration(1,1,i)
|
||||
Icfg(1,2) = psi_configuration(1,2,i)
|
||||
starti = psi_config_data(i,1)
|
||||
endi = psi_config_data(i,2)
|
||||
|
||||
! find out all pq holes possible
|
||||
nholes = 0
|
||||
! holes in SOMO
|
||||
! list_act
|
||||
! list_core
|
||||
! list_core_inact
|
||||
! bitmasks
|
||||
!do k = n_core_orb+1,n_core_orb + n_act_orb
|
||||
do k = 1,mo_num
|
||||
if(POPCNT(IAND(Isomo,IBSET(0_8,k-1))) .EQ. 1) then
|
||||
nholes += 1
|
||||
listholes(nholes) = k
|
||||
holetype(nholes) = 1
|
||||
! Returns all unique (checking the past) singly excited cfgs connected to I
|
||||
Nalphas_Icfg = 0
|
||||
! TODO:
|
||||
! test if size(alphas_Icfg,1) < Nmo**2) then deallocate + allocate
|
||||
!call obtain_associated_alphaI(i, Icfg, alphas_Icfg, Nalphas_Icfg)
|
||||
Nalphas_Icfg = NalphaIcfg_list(i)
|
||||
alphas_Icfg(1:N_int,1:2,1:Nalphas_Icfg) = alphasIcfg_list(1:n_int,1:2,i,1:Nalphas_Icfg)
|
||||
|
||||
! TODO : remove doubly excited for return
|
||||
! Here we do 2x the loop. One to count for the size of the matrix, then we compute.
|
||||
do k = 1,Nalphas_Icfg
|
||||
! Now generate all singly excited with respect to a given alpha CFG
|
||||
call obtain_connected_I_foralpha(i,alphas_Icfg(1,1,k),connectedI_alpha,idxs_connectedI_alpha,nconnectedI,excitationIds,excitationTypes,diagfactors)
|
||||
|
||||
totcolsTKI = 0
|
||||
rowsTKI = -1
|
||||
do j = 1,nconnectedI
|
||||
NSOMOalpha = getNSOMO(alphas_Icfg(1,1,k))
|
||||
NSOMOI = getNSOMO(connectedI_alpha(1,1,j))
|
||||
p = excitationIds(1,j)
|
||||
q = excitationIds(2,j)
|
||||
extype = excitationTypes(j)
|
||||
call convertOrbIdsToModelSpaceIds(alphas_Icfg(1,1,k), connectedI_alpha(1,1,j), p, q, extype, pmodel, qmodel)
|
||||
! for E_pp E_rs and E_ppE_rr case
|
||||
if(p.EQ.q) then
|
||||
NSOMOalpha = NSOMOI
|
||||
endif
|
||||
enddo
|
||||
! holes in DOMO
|
||||
!do k = n_core_orb+1,n_core_orb + n_act_orb
|
||||
do k = 1,mo_num
|
||||
if(POPCNT(IAND(Idomo,IBSET(0_8,k-1))) .EQ. 1) then
|
||||
nholes += 1
|
||||
listholes(nholes) = k
|
||||
holetype(nholes) = 2
|
||||
endif
|
||||
enddo
|
||||
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
|
||||
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
|
||||
totcolsTKI += colsikpq
|
||||
! if(rowsTKI .LT. rowsikpq .AND. rowsTKI .NE. -1) then
|
||||
! print *,">",j,"Something is wrong in sigma-vector", rowsTKI, rowsikpq, "(p,q)=",pmodel,qmodel,"ex=",extype,"na=",NSOMOalpha," nI=",NSOMOI
|
||||
! !rowsTKI = rowsikpq
|
||||
! else
|
||||
rowsTKI = rowsikpq
|
||||
! endif
|
||||
enddo
|
||||
|
||||
! find vmos
|
||||
listvmos = -1
|
||||
vmotype = -1
|
||||
nvmos = 0
|
||||
!do k = n_core_orb+1,n_core_orb + n_act_orb
|
||||
do k = 1,mo_num
|
||||
!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
|
||||
if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0) then
|
||||
nvmos += 1
|
||||
listvmos(nvmos) = k
|
||||
vmotype(nvmos) = 0
|
||||
else if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0 ) then
|
||||
nvmos += 1
|
||||
listvmos(nvmos) = k
|
||||
vmotype(nvmos) = 1
|
||||
end if
|
||||
enddo
|
||||
allocate(TKI(n_st,rowsTKI,totcolsTKI)) ! coefficients of CSF
|
||||
! Initialize the inegral container
|
||||
! dims : (totcolsTKI, nconnectedI)
|
||||
allocate(GIJpqrs(totcolsTKI,nconnectedI)) ! gpqrs
|
||||
allocate(TKIGIJ(n_st,rowsTKI,nconnectedI)) ! TKI * gpqrs
|
||||
|
||||
|
||||
! Icsf ids
|
||||
starti = psi_config_data(i,1)
|
||||
endi = psi_config_data(i,2)
|
||||
NSOMOI = getNSOMO(Icfg)
|
||||
|
||||
call generate_all_singles_cfg_with_type(Icfg,singlesI,idxs_singlesI,excitationIds_single, &
|
||||
excitationTypes_single,nsinglesI,N_int)
|
||||
|
||||
do j = 1,nsinglesI
|
||||
idxI = idxs_singlesI(j)
|
||||
NSOMOJ = getNSOMO(singlesI(:,:,j))
|
||||
p = excitationIds_single(1,j)
|
||||
q = excitationIds_single(2,j)
|
||||
extype = excitationTypes_single(j)
|
||||
! Off diagonal terms
|
||||
call convertOrbIdsToModelSpaceIds(Icfg, singlesI(:,:,j), p, q, extype, pmodel, qmodel)
|
||||
Jsomo = singlesI(1,1,j)
|
||||
Jdomo = singlesI(1,2,j)
|
||||
|
||||
! Add the hole on J
|
||||
if(POPCNT(IAND(Jsomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
|
||||
nholes += 1
|
||||
listholes(nholes) = q
|
||||
holetype(nholes) = 1
|
||||
endif
|
||||
if((POPCNT(IAND(Jdomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Idomo,IBSET(0_8,q-1))) .EQ. 0) .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
|
||||
nholes += 1
|
||||
listholes(nholes) = q
|
||||
holetype(nholes) = 2
|
||||
endif
|
||||
|
||||
startj = psi_config_data(idxI,1)
|
||||
endj = psi_config_data(idxI,2)
|
||||
|
||||
!!! One-electron contribution !!!
|
||||
do kk = 1,n_st
|
||||
cnti = 0
|
||||
do ii = starti, endi
|
||||
cnti += 1
|
||||
cntj = 0
|
||||
do jj = startj, endj
|
||||
cntj += 1
|
||||
meCC1 = AIJpqContainer(NSOMOI,extype,pmodel,qmodel,cnti,cntj)
|
||||
psi_out(jj,kk) += meCC1 * psi_in(ii,kk) * h_core_ri(p,q)
|
||||
enddo
|
||||
totcolsTKI = 0
|
||||
do j = 1,nconnectedI
|
||||
NSOMOalpha = getNSOMO(alphas_Icfg(1,1,k))
|
||||
NSOMOI = getNSOMO(connectedI_alpha(1,1,j))
|
||||
p = excitationIds(1,j)
|
||||
q = excitationIds(2,j)
|
||||
extype = excitationTypes(j)
|
||||
call convertOrbIdsToModelSpaceIds(alphas_Icfg(1,1,k), connectedI_alpha(1,1,j), p, q, extype, pmodel, qmodel)
|
||||
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
|
||||
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
|
||||
do m = 1,colsikpq
|
||||
do l = 1,rowsTKI
|
||||
do kk = 1,n_st
|
||||
TKI(kk,l,totcolsTKI+m) = AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) * psi_in(kk,idxs_connectedI_alpha(j)+m-1)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
do m = 1,colsikpq
|
||||
do l = 1,nconnectedI
|
||||
! <ij|kl> = (ik|jl)
|
||||
moi = excitationIds(1,j) ! p
|
||||
mok = excitationIds(2,j) ! q
|
||||
moj = excitationIds(2,l) ! s
|
||||
mol = excitationIds(1,l) ! r
|
||||
if(moi.EQ.mok .AND. moj.EQ.mol)then
|
||||
diagfac = diagfactors(j)
|
||||
diagfac *= diagfactors(l)
|
||||
!print *,"integrals (",totcolsTKI+m,l,")",mok,moi,mol,moj, "|", diagfac
|
||||
GIJpqrs(totcolsTKI+m,l) = diagfac*0.5d0*mo_two_e_integral(mok,mol,moi,moj) ! g(pq,sr) = <ps,qr>
|
||||
else
|
||||
diagfac = diagfactors(j)*diagfactors(l)
|
||||
!print *,"integrals (",totcolsTKI+m,l,")",mok,moi,mol,moj, "|", diagfac
|
||||
GIJpqrs(totcolsTKI+m,l) = diagfac*0.5d0*mo_two_e_integral(mok,mol,moi,moj) ! g(pq,sr) = <ps,qr>
|
||||
!endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
totcolsTKI += colsikpq
|
||||
enddo
|
||||
|
||||
! Undo setting in listholes
|
||||
if(POPCNT(IAND(Jsomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
|
||||
nholes -= 1
|
||||
endif
|
||||
if((POPCNT(IAND(Jdomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Idomo,IBSET(0_8,q-1))) .EQ. 0) .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
|
||||
nholes -= 1
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!!! Double Excitations !!!
|
||||
|
||||
! Loop over all selected configurations
|
||||
do i = istart_cfg,iend_cfg
|
||||
! Do big BLAS
|
||||
! TODO TKI, size(TKI,1)*size(TKI,2)
|
||||
call dgemm('N','N', rowsTKI*n_st, nconnectedI, totcolsTKI, 1.d0,&
|
||||
TKI, size(TKI,1)*size(TKI,2), GIJpqrs, size(GIJpqrs,1), 0.d0,&
|
||||
TKIGIJ , size(TKIGIJ,1)*size(TKIGIJ,2) )
|
||||
|
||||
! if Seniority_range > 8 then
|
||||
! continue
|
||||
! else
|
||||
! cycle
|
||||
|
||||
Icfg(1,1) = psi_configuration(1,1,i)
|
||||
Icfg(1,2) = psi_configuration(1,2,i)
|
||||
starti = psi_config_data(i,1)
|
||||
endi = psi_config_data(i,2)
|
||||
|
||||
! Returns all unique (checking the past) singly excited cfgs connected to I
|
||||
Nalphas_Icfg = 0
|
||||
! TODO:
|
||||
! test if size(alphas_Icfg,1) < Nmo**2) then deallocate + allocate
|
||||
call obtain_associated_alphaI(i, Icfg, alphas_Icfg, Nalphas_Icfg)
|
||||
! TODO : remove doubly excited for return
|
||||
! Here we do 2x the loop. One to count for the size of the matrix, then we compute.
|
||||
do k = 1,Nalphas_Icfg
|
||||
! Now generate all singly excited with respect to a given alpha CFG
|
||||
call obtain_connected_I_foralpha(i,alphas_Icfg(1,1,k),connectedI_alpha,idxs_connectedI_alpha,nconnectedI,excitationIds,excitationTypes,diagfactors)
|
||||
|
||||
if(nconnectedI .EQ. 0) then
|
||||
cycle
|
||||
endif
|
||||
totcolsTKI = 0
|
||||
rowsTKI = -1
|
||||
do j = 1,nconnectedI
|
||||
NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
|
||||
NSOMOI = getNSOMO(connectedI_alpha(:,:,j))
|
||||
p = excitationIds(1,j)
|
||||
q = excitationIds(2,j)
|
||||
extype = excitationTypes(j)
|
||||
call convertOrbIdsToModelSpaceIds(alphas_Icfg(1,1,k), connectedI_alpha(1,1,j), p, q, extype, pmodel, qmodel)
|
||||
! for E_pp E_rs and E_ppE_rr case
|
||||
if(p.EQ.q) then
|
||||
NSOMOalpha = NSOMOI
|
||||
endif
|
||||
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
|
||||
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
|
||||
totcolsTKI += colsikpq
|
||||
if(rowsTKI .LT. rowsikpq .AND. rowsTKI .NE. -1) then
|
||||
print *,">",j,"Something is wrong in sigma-vector", rowsTKI, rowsikpq, "(p,q)=",pmodel,qmodel,"ex=",extype,"na=",NSOMOalpha," nI=",NSOMOI
|
||||
!rowsTKI = rowsikpq
|
||||
else
|
||||
rowsTKI = rowsikpq
|
||||
endif
|
||||
! Collect the result
|
||||
totcolsTKI = 0
|
||||
do j = 1,nconnectedI
|
||||
NSOMOalpha = getNSOMO(alphas_Icfg(1,1,k))
|
||||
NSOMOI = getNSOMO(connectedI_alpha(1,1,j))
|
||||
p = excitationIds(1,j)
|
||||
q = excitationIds(2,j)
|
||||
extype = excitationTypes(j)
|
||||
call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel)
|
||||
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
|
||||
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
|
||||
do m = 1,colsikpq
|
||||
do l = 1,rowsTKI
|
||||
call omp_set_lock(lock(idxs_connectedI_alpha(j)+m-1))
|
||||
do kk = 1,n_st
|
||||
psi_out(kk,idxs_connectedI_alpha(j)+m-1) = psi_out(kk,idxs_connectedI_alpha(j)+m-1) + &
|
||||
AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) * TKIGIJ(kk,l,j)
|
||||
enddo
|
||||
call omp_unset_lock(lock(idxs_connectedI_alpha(j)+m-1))
|
||||
enddo
|
||||
enddo
|
||||
totcolsTKI += colsikpq
|
||||
enddo
|
||||
|
||||
allocate(TKI(rowsTKI,n_st,totcolsTKI)) ! coefficients of CSF
|
||||
! Initialize the inegral container
|
||||
! dims : (totcolsTKI, nconnectedI)
|
||||
allocate(GIJpqrs(totcolsTKI,nconnectedI)) ! gpqrs
|
||||
allocate(TKIGIJ(rowsTKI,n_st,nconnectedI)) ! gpqrs
|
||||
deallocate(TKI) ! coefficients of CSF
|
||||
! Initialize the inegral container
|
||||
! dims : (totcolsTKI, nconnectedI)
|
||||
deallocate(GIJpqrs) ! gpqrs
|
||||
deallocate(TKIGIJ) ! gpqrs
|
||||
|
||||
totcolsTKI = 0
|
||||
do j = 1,nconnectedI
|
||||
NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
|
||||
NSOMOI = getNSOMO(connectedI_alpha(:,:,j))
|
||||
p = excitationIds(1,j)
|
||||
q = excitationIds(2,j)
|
||||
extype = excitationTypes(j)
|
||||
call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel)
|
||||
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
|
||||
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
|
||||
do kk = 1,n_st
|
||||
do l = 1,rowsTKI
|
||||
do m = 1,colsikpq
|
||||
TKI(l,kk,totcolsTKI+m) = AIJpqContainer(NSOMOalpha,extype,pmodel,qmodel,l,m) * psi_in(idxs_connectedI_alpha(j)+m-1,kk)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
do m = 1,colsikpq
|
||||
do l = 1,nconnectedI
|
||||
! <ij|kl> = (ik|jl)
|
||||
moi = excitationIds(1,j) ! p
|
||||
mok = excitationIds(2,j) ! q
|
||||
moj = excitationIds(2,l) ! s
|
||||
mol = excitationIds(1,l) ! r
|
||||
if(moi.EQ.mok .AND. moj.EQ.mol)then
|
||||
diagfac = diagfactors(j)
|
||||
diagfac *= diagfactors(l)
|
||||
!print *,"integrals (",totcolsTKI+m,l,")",mok,moi,mol,moj, "|", diagfac
|
||||
GIJpqrs(totcolsTKI+m,l) = diagfac*0.5d0*mo_two_e_integral(mok,mol,moi,moj) ! g(pq,sr) = <ps,qr>
|
||||
else
|
||||
diagfac = diagfactors(j)*diagfactors(l)
|
||||
!print *,"integrals (",totcolsTKI+m,l,")",mok,moi,mol,moj, "|", diagfac
|
||||
GIJpqrs(totcolsTKI+m,l) = diagfac*0.5d0*mo_two_e_integral(mok,mol,moi,moj) ! g(pq,sr) = <ps,qr>
|
||||
!endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
totcolsTKI += colsikpq
|
||||
enddo
|
||||
|
||||
|
||||
|
||||
! Do big BLAS
|
||||
! TODO TKI, size(TKI,1)*size(TKI,2)
|
||||
call dgemm('N','N', rowsTKI*n_st, nconnectedI, totcolsTKI, 1.d0, &
|
||||
TKI, size(TKI,1)*n_st, GIJpqrs, size(GIJpqrs,1), 0.d0, &
|
||||
TKIGIJ , size(TKIGIJ,1)*n_st )
|
||||
|
||||
|
||||
! Collect the result
|
||||
totcolsTKI = 0
|
||||
do j = 1,nconnectedI
|
||||
NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
|
||||
NSOMOI = getNSOMO(connectedI_alpha(:,:,j))
|
||||
p = excitationIds(1,j)
|
||||
q = excitationIds(2,j)
|
||||
extype = excitationTypes(j)
|
||||
call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel)
|
||||
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
|
||||
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
|
||||
!print *,">j=",j,rowsikpq,colsikpq, ">>",totcolsTKI,",",idxs_connectedI_alpha(j)
|
||||
do kk = 1,n_st
|
||||
do m = 1,colsikpq
|
||||
do l = 1,rowsTKI
|
||||
psi_out(idxs_connectedI_alpha(j)+m-1,kk) += AIJpqContainer(NSOMOalpha,extype,pmodel,qmodel,l,m) * TKIGIJ(l,kk,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
totcolsTKI += colsikpq
|
||||
enddo
|
||||
|
||||
deallocate(TKI) ! coefficients of CSF
|
||||
! Initialize the inegral container
|
||||
! dims : (totcolsTKI, nconnectedI)
|
||||
deallocate(GIJpqrs) ! gpqrs
|
||||
deallocate(TKIGIJ) ! gpqrs
|
||||
|
||||
enddo ! loop over alphas
|
||||
enddo ! loop over alphas
|
||||
enddo ! loop over I
|
||||
!$OMP end do
|
||||
deallocate(connectedI_alpha)
|
||||
deallocate(idxs_connectedI_alpha)
|
||||
deallocate(excitationIds)
|
||||
deallocate(excitationTypes)
|
||||
deallocate(diagfactors)
|
||||
|
||||
|
||||
! Add the diagonal contribution
|
||||
do kk=1,n_st
|
||||
!$OMP DO
|
||||
do i = 1,n_CSF
|
||||
psi_out(i,kk) += 1.0d0*diag_energies(i)*psi_in(i,kk)
|
||||
enddo
|
||||
do kk=1,n_st
|
||||
psi_out(kk,i) += diag_energies(i)*psi_in(kk,i)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
||||
!$OMP end parallel
|
||||
call omp_set_max_active_levels(4)
|
||||
|
||||
end subroutine calculate_sigma_vector_cfg_nst_naive_store
|
||||
|
||||
end subroutine calculate_sigma_vector_cfg_nst
|
||||
|
@ -22,8 +22,10 @@ struct bin_tree {
|
||||
int NBF;
|
||||
};
|
||||
|
||||
#include "/opt/intel/oneapi/mkl/2021.1.1/include/mkl_cblas.h"
|
||||
//#include "/opt/intel/oneapi/mkl/2021.1.1/include/mkl_cblas.h"
|
||||
//#include "cblas.h"
|
||||
#include "mkl_cblas.h"
|
||||
///opt/intel/compilers_and_libraries_2020.1.217/linux/mkl/include/mkl_cblas.h
|
||||
|
||||
#define MAX_SOMO 32
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user