diff --git a/src/davidson/diagonalization_hcfg.irp.f b/src/davidson/diagonalization_hcfg.irp.f new file mode 100644 index 00000000..140c3b69 --- /dev/null +++ b/src/davidson/diagonalization_hcfg.irp.f @@ -0,0 +1,617 @@ +subroutine davidson_diag_h_cfg(dets_in,u_in,dim_in,energies,sze,sze_csf,N_st,N_st_diag,Nint,dressing_state,converged) + use bitmasks + implicit none + BEGIN_DOC + ! Davidson diagonalization. + ! + ! dets_in : bitmasks corresponding to determinants + ! + ! u_in : guess coefficients on the various states. Overwritten + ! on exit + ! + ! dim_in : leftmost dimension of u_in + ! + ! sze : Number of determinants + ! + ! N_st : Number of eigenstates + ! + END_DOC + integer, intent(in) :: dim_in, sze, sze_csf, N_st, N_st_diag, Nint + integer(bit_kind), intent(in) :: dets_in(Nint,2,sze) + double precision, intent(inout) :: u_in(dim_in,N_st_diag) + double precision, intent(out) :: energies(N_st_diag) + integer, intent(in) :: dressing_state + logical, intent(out) :: converged + double precision, allocatable :: H_jj(:) + + double precision, external :: diag_H_mat_elem, diag_S_mat_elem + integer :: i,k + ASSERT (N_st > 0) + ASSERT (sze > 0) + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + PROVIDE mo_two_e_integrals_in_map + allocate(H_jj(sze)) + + H_jj(1) = diag_h_mat_elem(dets_in(1,1,1),Nint) + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP SHARED(sze,H_jj, dets_in,Nint) & + !$OMP PRIVATE(i) + !$OMP DO SCHEDULE(static) + do i=2,sze + H_jj(i) = diag_H_mat_elem(dets_in(1,1,i),Nint) + enddo + !$OMP END DO + !$OMP END PARALLEL + + if (dressing_state > 0) then + do k=1,N_st + do i=1,sze + H_jj(i) += u_in(i,k) * dressing_column_h(i,k) + enddo + enddo + endif + + call davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N_st,N_st_diag,Nint,dressing_state,converged) + deallocate(H_jj) +end + + +subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N_st,N_st_diag_in,Nint,dressing_state,converged) + use bitmasks + use mmap_module + implicit none + BEGIN_DOC + ! Davidson diagonalization with specific diagonal elements of the H matrix + ! + ! H_jj : specific diagonal H matrix elements to diagonalize de Davidson + ! + ! dets_in : bitmasks corresponding to determinants + ! + ! u_in : guess coefficients on the various states. Overwritten + ! on exit + ! + ! dim_in : leftmost dimension of u_in + ! + ! sze : Number of determinants + ! + ! N_st : Number of eigenstates + ! + ! N_st_diag_in : Number of states in which H is diagonalized. Assumed > sze + ! + END_DOC + integer, intent(in) :: dim_in, sze, sze_csf, N_st, N_st_diag_in, Nint + integer(bit_kind), intent(in) :: dets_in(Nint,2,sze) + double precision, intent(in) :: H_jj(sze) + integer, intent(in) :: dressing_state + double precision, intent(inout) :: u_in(dim_in,N_st_diag_in) + double precision, intent(out) :: energies(N_st_diag_in) + + integer :: iter, N_st_diag + integer :: i,j,k,l,m,kk,ii,ll + logical, intent(inout) :: converged + + double precision, external :: u_dot_v, u_dot_u + + integer :: k_pairs, kl + + integer :: iter2, itertot + double precision, allocatable :: y(:,:), h(:,:), lambda(:) + double precision, allocatable :: s_tmp(:,:) + double precision :: diag_h_mat_elem + double precision, allocatable :: residual_norm(:) + character*(16384) :: write_buffer + double precision :: to_print(2,N_st) + double precision :: cpu, wall + integer :: shift, shift2, itermax, istate + double precision :: r1, r2, alpha + logical :: state_ok(N_st_diag_in*davidson_sze_max) + integer :: nproc_target + integer :: order(N_st_diag_in) + double precision :: cmax + double precision, allocatable :: U(:,:), U_csf(:,:), overlap(:,:) + double precision, allocatable :: tmpU(:,:), tmpW(:,:) + double precision, pointer :: W(:,:), W_csf(:,:) + logical :: disk_based + double precision :: energy_shift(N_st_diag_in*davidson_sze_max) + + include 'constants.include.F' + + N_st_diag = N_st_diag_in + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, y, h, lambda + if (N_st_diag*3 > sze) then + print *, 'error in Davidson :' + print *, 'Increase n_det_max_full to ', N_st_diag*3 + stop -1 + endif + + itermax = max(2,min(davidson_sze_max, sze/N_st_diag))+1 + itertot = 0 + + if (state_following) then + allocate(overlap(N_st_diag*itermax, N_st_diag*itermax)) + else + allocate(overlap(1,1)) ! avoid 'if' for deallocate + endif + overlap = 0.d0 + + PROVIDE nuclear_repulsion expected_s2 psi_bilinear_matrix_order psi_bilinear_matrix_order_reverse threshold_davidson_pt2 threshold_davidson_from_pt2 + + call write_time(6) + write(6,'(A)') '' + write(6,'(A)') 'Davidson Diagonalization' + write(6,'(A)') '------------------------' + write(6,'(A)') '' + + ! Find max number of cores to fit in memory + ! ----------------------------------------- + + nproc_target = nproc + double precision :: rss + integer :: maxab + maxab = max(N_det_alpha_unique, N_det_beta_unique)+1 + + m=1 + disk_based = .False. + call resident_memory(rss) + do + r1 = 8.d0 * &! bytes + ( dble(sze)*(N_st_diag) &! U + + dble(sze_csf)*(N_st_diag*itermax) &! U_csf + + dble(sze)*(N_st_diag) &! W + + dble(sze_csf)*(N_st_diag*itermax) &! W_csf + + 3.0d0*(N_st_diag*itermax)**2 &! h,y,s_tmp + + 1.d0*(N_st_diag*itermax) &! lambda + + 1.d0*(N_st_diag) &! residual_norm + ! In H_u_0_nstates_zmq + + 2.d0*(N_st_diag*N_det) &! u_t, v_t, on collector + + 2.d0*(N_st_diag*N_det) &! u_t, v_t, on slave + + 0.5d0*maxab &! idx0 in H_u_0_nstates_openmp_work_* + + nproc_target * &! In OMP section + ( 1.d0*(N_int*maxab) &! buffer + + 3.5d0*(maxab) ) &! singles_a, singles_b, doubles, idx + ) / 1024.d0**3 + + if (nproc_target == 0) then + call check_mem(r1,irp_here) + nproc_target = 1 + exit + endif + + if (r1+rss < qp_max_mem) then + exit + endif + + if (itermax > 4) then + itermax = itermax - 1 + else if (m==1.and.disk_based_davidson) then + m=0 + disk_based = .True. + itermax = 6 + else + nproc_target = nproc_target - 1 + endif + + enddo + nthreads_davidson = nproc_target + TOUCH nthreads_davidson + call write_int(6,N_st,'Number of states') + call write_int(6,N_st_diag,'Number of states in diagonalization') + call write_int(6,sze,'Number of determinants') + call write_int(6,sze_csf,'Number of CSFs') + call write_int(6,nproc_target,'Number of threads for diagonalization') + call write_double(6, r1, 'Memory(Gb)') + if (disk_based) then + print *, 'Using swap space to reduce RAM' + endif + + !--------------- + + write(6,'(A)') '' + write_buffer = '=====' + do i=1,N_st + write_buffer = trim(write_buffer)//' ================ ===========' + enddo + write(6,'(A)') write_buffer(1:6+41*N_st) + write_buffer = 'Iter' + do i=1,N_st + write_buffer = trim(write_buffer)//' Energy Residual ' + enddo + write(6,'(A)') write_buffer(1:6+41*N_st) + write_buffer = '=====' + do i=1,N_st + write_buffer = trim(write_buffer)//' ================ ===========' + enddo + write(6,'(A)') write_buffer(1:6+41*N_st) + + + if (disk_based) then + ! Create memory-mapped files for W and S + type(c_ptr) :: ptr_w, ptr_s + integer :: fd_s, fd_w + call mmap(trim(ezfio_work_dir)//'davidson_w', (/int(sze,8),int(N_st_diag*itermax,8)/),& + 8, fd_w, .False., ptr_w) + call c_f_pointer(ptr_w, W_csf, (/sze_csf,N_st_diag*itermax/)) + else + allocate(W(sze,N_st_diag),W_csf(sze_csf,N_st_diag*itermax)) + endif + + allocate( & + ! Large + U(sze,N_st_diag), & + U_csf(sze_csf,N_st_diag*itermax), & + + ! Small + h(N_st_diag*itermax,N_st_diag*itermax), & + y(N_st_diag*itermax,N_st_diag*itermax), & + s_tmp(N_st_diag*itermax,N_st_diag*itermax), & + residual_norm(N_st_diag), & + lambda(N_st_diag*itermax)) + + + h = 0.d0 + U = 0.d0 + y = 0.d0 + s_tmp = 0.d0 + + + ASSERT (N_st > 0) + ASSERT (N_st_diag >= N_st) + ASSERT (sze > 0) + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + + ! Davidson iterations + ! =================== + + converged = .False. + kk=1 + do k=N_st+1,N_st_diag + do i=1,sze + !call random_number(r1) + !call random_number(r2) + r1 = 0.5 + r2 = 0.5 + r1 = dsqrt(-2.d0*dlog(r1)) + r2 = dtwo_pi*r2 + u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st) + enddo + do while(POPCNT(AND(psi_det(1,1,kk),psi_det(1,2,kk))) .ne. 3) + kk=kk+1 + end do + u_in(kk,k) = u_in(kk,k) + 10.d0 + kk=kk+1 + enddo + do k=1,N_st_diag + call normalize(u_in(1,k),sze) + enddo + + do k=1,N_st_diag + do i=1,sze + U(i,k) = u_in(i,k) + enddo + enddo + + ! Make random verctors eigenstates of S2 + call convertWFfromDETtoCSF(N_st_diag,U,U_csf) + !call convertWFfromCSFtoDET(N_st_diag,U_csf,U) + + do while (.not.converged) + itertot = itertot+1 + if (itertot == 8) then + exit + endif + + do iter=1,itermax-1 + + shift = N_st_diag*(iter-1) + shift2 = N_st_diag*iter + +! if ((iter > 1).or.(itertot == 1)) then + ! Compute |W_k> = \sum_i |i> + ! ----------------------------------- + + !call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U) + PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals + if ((sze > 100000).and.distributed_davidson) then + !call H_u_0_nstates_zmq (W,U,N_st_diag,sze) + allocate(tmpW(N_st_diag,sze_csf)) + allocate(tmpU(N_st_diag,sze_csf)) + do kk=1,N_st_diag + do ii=1,sze_csf + tmpU(kk,ii) = U_csf(ii,shift+kk) + enddo + enddo + call calculate_sigma_vector_cfg_nst_naive_store(tmpW,tmpU,N_st_diag,sze_csf,1,sze_csf,0,1) + do kk=1,N_st_diag + do ii=1,sze_csf + W_csf(ii,shift+kk)=tmpW(kk,ii) + enddo + enddo + deallocate(tmpW) + deallocate(tmpU) + else + !call H_u_0_nstates_openmp(W,U,N_st_diag,sze) + allocate(tmpW(N_st_diag,sze_csf)) + allocate(tmpU(N_st_diag,sze_csf)) + do kk=1,N_st_diag + do ii=1,sze_csf + tmpU(kk,ii) = U_csf(ii,shift+kk) + enddo + enddo + call calculate_sigma_vector_cfg_nst_naive_store(tmpW,tmpU,N_st_diag,sze_csf,1,sze_csf,0,1) + do kk=1,N_st_diag + do ii=1,sze_csf + W_csf(ii,shift+kk)=tmpW(kk,ii) + enddo + enddo + + deallocate(tmpW) + deallocate(tmpU) + endif +! else +! ! Already computed in update below +! continue +! endif + + if (dressing_state > 0) then + + if (N_st == 1) then + + l = dressed_column_idx(1) + double precision :: f + f = 1.0d0/psi_coef(l,1) + do istate=1,N_st_diag + do i=1,sze + W(i,istate) += dressing_column_h(i,1) *f * U(l,istate) + W(l,istate) += dressing_column_h(i,1) *f * U(i,istate) + enddo + + enddo + + else + + call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, & + psi_coef, size(psi_coef,1), & + U(1,1), size(U,1), 0.d0, s_tmp, size(s_tmp,1)) + + call dgemm('N','N', sze, N_st_diag, N_st, 1.0d0, & + dressing_column_h, size(dressing_column_h,1), s_tmp, size(s_tmp,1), & + 1.d0, W(1,1), size(W,1)) + + + call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, & + dressing_column_h, size(dressing_column_h,1), & + U(1,1), size(U,1), 0.d0, s_tmp, size(s_tmp,1)) + + call dgemm('N','N', sze, N_st_diag, N_st, 1.0d0, & + psi_coef, size(psi_coef,1), s_tmp, size(s_tmp,1), & + 1.d0, W(1,1), size(W,1)) + + endif + endif + + !call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1)) + + ! Compute h_kl = = + ! ------------------------------------------- + + call dgemm('T','N', shift2, shift2, sze_csf, & + 1.d0, U_csf, size(U_csf,1), W_csf, size(W_csf,1), & + 0.d0, h, size(h,1)) + call dgemm('T','N', shift2, shift2, sze_csf, & + 1.d0, U_csf, size(U_csf,1), U_csf, size(U_csf,1), & + 0.d0, s_tmp, size(s_tmp,1)) + + ! Diagonalize h + ! --------------- + + integer :: lwork, info + double precision, allocatable :: work(:) + + y = h + lwork = -1 + allocate(work(1)) + call dsygv(1,'V','U',shift2,y,size(y,1), & + s_tmp,size(s_tmp,1), lambda, work,lwork,info) + lwork = int(work(1)) + deallocate(work) + allocate(work(lwork)) + call dsygv(1,'V','U',shift2,y,size(y,1), & + s_tmp,size(s_tmp,1), lambda, work,lwork,info) + deallocate(work) + if (info /= 0) then + stop 'DSYGV Diagonalization failed' + endif + + ! Compute Energy for each eigenvector + ! ----------------------------------- + + call dgemm('N','N',shift2,shift2,shift2, & + 1.d0, h, size(h,1), y, size(y,1), & + 0.d0, s_tmp, size(s_tmp,1)) + + call dgemm('T','N',shift2,shift2,shift2, & + 1.d0, y, size(y,1), s_tmp, size(s_tmp,1), & + 0.d0, h, size(h,1)) + + do k=1,shift2 + lambda(k) = h(k,k) + enddo + + if (state_following) then + + overlap = -1.d0 + do i=1,shift2 + do k=1,shift2 + overlap(k,i) = dabs(y(k,i)) + enddo + enddo + do k=1,N_st + cmax = -1.d0 + do i=1,N_st + if (overlap(i,k) > cmax) then + cmax = overlap(i,k) + order(k) = i + endif + enddo + do i=1,N_st_diag + overlap(order(k),i) = -1.d0 + enddo + enddo + overlap = y + do k=1,N_st + l = order(k) + if (k /= l) then + y(1:shift2,k) = overlap(1:shift2,l) + endif + enddo + do k=1,N_st + overlap(k,1) = lambda(k) + enddo + + endif + + + ! Express eigenvectors of h in the csf basis + ! ------------------------------------------ + + call dgemm('N','N', sze_csf, N_st_diag, shift2, & + 1.d0, U_csf, size(U_csf,1), y, size(y,1), 0.d0, U_csf(1,shift2+1), size(U_csf,1)) + call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift2+1),U) + + call dgemm('N','N', sze_csf, N_st_diag, shift2, & + 1.d0, W_csf, size(W_csf,1), y, size(y,1), 0.d0, W_csf(1,shift2+1), size(W_csf,1)) + call convertWFfromCSFtoDET(N_st_diag,W_csf(1,shift2+1),W) + + ! Compute residual vector and davidson step + ! ----------------------------------------- + + !if (without_diagonal) then + !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k) + do k=1,N_st_diag + do i=1,sze + U(i,k) = (lambda(k) * U(i,k) - W(i,k) ) & + /max(H_jj(i) - lambda (k),1.d-2) + enddo + enddo + !$OMP END PARALLEL DO + !else + ! !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k) + ! do k=1,N_st_diag + ! do i=1,sze + ! U(i,k) = (lambda(k) * U(i,k) - W(i,k) ) + ! enddo + ! enddo + ! !$OMP END PARALLEL DO + !endif + + do k=1,N_st + residual_norm(k) = u_dot_u(U(1,k),sze) + to_print(1,k) = lambda(k) + nuclear_repulsion + to_print(2,k) = residual_norm(k) + enddo + call convertWFfromDETtoCSF(N_st_diag,U,U_csf(1,shift2+1)) + + if ((itertot>1).and.(iter == 1)) then + !don't print + continue + else + write(*,'(1X,I3,1X,100(1X,F16.10,1X,E11.3))') iter-1, to_print(1:2,1:N_st) + endif + + ! Check convergence + if (iter > 1) then + if (threshold_davidson_from_pt2) then + converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson_pt2 + else + converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson + endif + endif + + do k=1,N_st + if (residual_norm(k) > 1.d8) then + print *, 'Davidson failed' + stop -1 + endif + enddo + if (converged) then + exit + endif + + logical, external :: qp_stop + if (qp_stop()) then + converged = .True. + exit + endif + + + enddo + + ! Re-contract U + ! ------------- + + call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0, & + W_csf, size(W_csf,1), y, size(y,1), 0.d0, u_in, size(u_in,1)) + do k=1,N_st_diag + do i=1,sze_csf + W_csf(i,k) = u_in(i,k) + enddo + enddo + call convertWFfromCSFtoDET(N_st_diag,W_csf,W) + + call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0, & + U_csf, size(U_csf,1), y, size(y,1), 0.d0, u_in, size(u_in,1)) + do k=1,N_st_diag + do i=1,sze_csf + U_csf(i,k) = u_in(i,k) + enddo + enddo + call convertWFfromCSFtoDET(N_st_diag,U_csf,U) + + enddo + + + call nullify_small_elements(sze,N_st_diag,U,size(U,1),threshold_davidson_pt2) + do k=1,N_st_diag + do i=1,sze + u_in(i,k) = U(i,k) + enddo + enddo + + do k=1,N_st_diag + energies(k) = lambda(k) + enddo + write_buffer = '======' + do i=1,N_st + write_buffer = trim(write_buffer)//' ================ ===========' + enddo + write(6,'(A)') trim(write_buffer) + write(6,'(A)') '' + call write_time(6) + + if (disk_based)then + ! Remove temp files + integer, external :: getUnitAndOpen + call munmap( (/int(sze,8),int(N_st_diag*itermax,8)/), 8, fd_w, ptr_w ) + fd_w = getUnitAndOpen(trim(ezfio_work_dir)//'davidson_w','r') + close(fd_w,status='delete') + else + deallocate(W, W_csf) + endif + + deallocate ( & + residual_norm, & + U, U_csf, overlap, & + h, y, s_tmp, & + lambda & + ) + FREE nthreads_davidson +end + + + + + + +