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working on complex davidson
This commit is contained in:
Kevin Gasperich
parent
102d930452
commit
9ea4377f07
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@ -104,6 +104,7 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze,
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! integer, external :: zmq_get_dvector
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integer, external :: zmq_get_dmatrix
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integer, external :: zmq_get_cdmatrix
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if (is_complex) then
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complex*16, allocatable :: v_tc(:,:), s_tc(:,:), u_tc(:,:)
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@ -33,9 +33,16 @@ BEGIN_PROVIDER [ integer, dressed_column_idx, (N_states) ]
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integer :: i
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double precision :: tmp
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integer, external :: idamax
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if (is_complex) then
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do i=1,N_states
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!todo: check for complex
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dressed_column_idx(i) = idamax(N_det, cdabs(psi_coef_complex(1,i)), 1)
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enddo
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else
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do i=1,N_states
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dressed_column_idx(i) = idamax(N_det, psi_coef(1,i), 1)
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enddo
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endif
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END_PROVIDER
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subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_diag,Nint,dressing_state,converged)
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@ -721,7 +728,699 @@ end
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!==============================================================================!
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! !
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! Complex !
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! !
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!==============================================================================!
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subroutine davidson_diag_hs2_complex(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_diag,Nint,dressing_state,converged)
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print*,irp_here,' not implemented for complex'
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stop -1
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use bitmasks
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implicit none
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BEGIN_DOC
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! Davidson diagonalization.
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!
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! dets_in : bitmasks corresponding to determinants
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!
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! u_in : guess coefficients on the various states. Overwritten
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! on exit
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!
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! dim_in : leftmost dimension of u_in
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!
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! sze : Number of determinants
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!
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! N_st : Number of eigenstates
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!
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! Initial guess vectors are not necessarily orthonormal
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END_DOC
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integer, intent(in) :: dim_in, sze, N_st, N_st_diag, Nint
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integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
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complex*16, intent(inout) :: u_in(dim_in,N_st_diag)
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double precision, intent(out) :: energies(N_st_diag), s2_out(N_st_diag)
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integer, intent(in) :: dressing_state
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logical, intent(out) :: converged
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double precision, allocatable :: H_jj(:)
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double precision, external :: diag_H_mat_elem, diag_S_mat_elem
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integer :: i,k
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ASSERT (N_st > 0)
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ASSERT (sze > 0)
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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PROVIDE mo_two_e_integrals_in_map
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allocate(H_jj(sze))
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H_jj(1) = diag_h_mat_elem(dets_in(1,1,1),Nint)
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(sze,H_jj, dets_in,Nint) &
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!$OMP PRIVATE(i)
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!$OMP DO SCHEDULE(static)
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do i=2,sze
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H_jj(i) = diag_H_mat_elem(dets_in(1,1,i),Nint)
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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if (dressing_state > 0) then
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print*,irp_here,' not implemented for complex if dressing_state > 0'
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stop -1
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do k=1,N_st
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do i=1,sze
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H_jj(i) += dble(u_in(i,k) * dressing_column_h(i,k))
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enddo
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enddo
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endif
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call davidson_diag_hjj_sjj_complex(dets_in,u_in,H_jj,S2_out,energies,dim_in,sze,N_st,N_st_diag,Nint,dressing_state,converged)
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deallocate (H_jj)
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end
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subroutine davidson_diag_hjj_sjj_complex(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_st,N_st_diag_in,Nint,dressing_state,converged)
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print*,irp_here,' not implemented for complex'
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stop -1
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! use bitmasks
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! use mmap_module
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! implicit none
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! BEGIN_DOC
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! ! Davidson diagonalization with specific diagonal elements of the H matrix
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! !
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! ! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
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! !
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! ! S2_out : Output : s^2
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! !
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! ! dets_in : bitmasks corresponding to determinants
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! !
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! ! u_in : guess coefficients on the various states. Overwritten
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! ! on exit
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! !
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! ! dim_in : leftmost dimension of u_in
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! !
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! ! sze : Number of determinants
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! !
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! ! N_st : Number of eigenstates
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! !
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! ! N_st_diag_in : Number of states in which H is diagonalized. Assumed > sze
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! !
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! ! Initial guess vectors are not necessarily orthonormal
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! END_DOC
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! integer, intent(in) :: dim_in, sze, N_st, N_st_diag_in, Nint
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! integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
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! double precision, intent(in) :: H_jj(sze)
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! integer, intent(in) :: dressing_state
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! double precision, intent(inout) :: s2_out(N_st_diag_in)
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! complex*16, intent(inout) :: u_in(dim_in,N_st_diag_in)
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! double precision, intent(out) :: energies(N_st_diag_in)
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!
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! integer :: iter, N_st_diag
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! integer :: i,j,k,l,m
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! logical, intent(inout) :: converged
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!
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! double precision, external :: u_dot_u_complex
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! complex*16, external :: u_dot_v_complex
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!
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! integer :: k_pairs, kl
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!
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! integer :: iter2, itertot
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! double precision, allocatable :: y(:,:), h(:,:), h_p(:,:), lambda(:), s2(:)
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! real, allocatable :: y_s(:,:)
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! double precision, allocatable :: s_(:,:), s_tmp(:,:)
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! double precision :: diag_h_mat_elem
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! double precision, allocatable :: residual_norm(:)
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! character*(16384) :: write_buffer
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! double precision :: to_print(3,N_st)
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! double precision :: cpu, wall
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! integer :: shift, shift2, itermax, istate
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! double precision :: r1, r2, alpha
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! logical :: state_ok(N_st_diag_in*davidson_sze_max)
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! integer :: nproc_target
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! integer :: order(N_st_diag_in)
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! double precision :: cmax
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! double precision, allocatable :: U(:,:), overlap(:,:), S_d(:,:)
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! double precision, pointer :: W(:,:)
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! real, pointer :: S(:,:)
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! logical :: disk_based
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! double precision :: energy_shift(N_st_diag_in*davidson_sze_max)
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!
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! include 'constants.include.F'
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!
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! N_st_diag = N_st_diag_in
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! !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, y_s, S_d, h, lambda
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! if (N_st_diag*3 > sze) then
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! print *, 'error in Davidson :'
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! print *, 'Increase n_det_max_full to ', N_st_diag*3
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! stop -1
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! endif
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!
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! itermax = max(2,min(davidson_sze_max, sze/N_st_diag))+1
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! itertot = 0
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!
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! if (state_following) then
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! allocate(overlap(N_st_diag*itermax, N_st_diag*itermax))
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! else
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! allocate(overlap(1,1)) ! avoid 'if' for deallocate
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! endif
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! overlap = 0.d0
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!
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! PROVIDE nuclear_repulsion expected_s2 psi_bilinear_matrix_order psi_bilinear_matrix_order_reverse threshold_davidson_pt2
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!
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! call write_time(6)
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! write(6,'(A)') ''
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! write(6,'(A)') 'Davidson Diagonalization'
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! write(6,'(A)') '------------------------'
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! write(6,'(A)') ''
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!
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! ! Find max number of cores to fit in memory
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! ! -----------------------------------------
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!
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! nproc_target = nproc
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! double precision :: rss
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! integer :: maxab
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! maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
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!
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! m=1
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! disk_based = .False.
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! call resident_memory(rss)
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! do
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! r1 = 8.d0 * &! bytes
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! ( dble(sze)*(N_st_diag*itermax) &! U
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! + 1.5d0*dble(sze*m)*(N_st_diag*itermax) &! W,S
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! + 1.d0*dble(sze)*(N_st_diag) &! S_d
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! + 4.5d0*(N_st_diag*itermax)**2 &! h,y,y_s,s_,s_tmp
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! + 2.d0*(N_st_diag*itermax) &! s2,lambda
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! + 1.d0*(N_st_diag) &! residual_norm
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! ! In H_S2_u_0_nstates_zmq
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! + 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on collector
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! + 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on slave
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! + 0.5d0*maxab &! idx0 in H_S2_u_0_nstates_openmp_work_*
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! + nproc_target * &! In OMP section
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! ( 1.d0*(N_int*maxab) &! buffer
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! + 3.5d0*(maxab) ) &! singles_a, singles_b, doubles, idx
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! ) / 1024.d0**3
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!
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! if (nproc_target == 0) then
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! call check_mem(r1,irp_here)
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! nproc_target = 1
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! exit
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! endif
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!
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! if (r1+rss < qp_max_mem) then
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! exit
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! endif
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!
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! if (itermax > 4) then
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! itermax = itermax - 1
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! else if (m==1.and.disk_based_davidson) then
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! m=0
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! disk_based = .True.
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! itermax = 6
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! else
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! nproc_target = nproc_target - 1
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! endif
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!
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! enddo
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! nthreads_davidson = nproc_target
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! TOUCH nthreads_davidson
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! call write_int(6,N_st,'Number of states')
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! call write_int(6,N_st_diag,'Number of states in diagonalization')
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! call write_int(6,sze,'Number of determinants')
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! call write_int(6,nproc_target,'Number of threads for diagonalization')
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! call write_double(6, r1, 'Memory(Gb)')
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! if (disk_based) then
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! print *, 'Using swap space to reduce RAM'
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! endif
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!
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! !---------------
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!
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! write(6,'(A)') ''
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! write_buffer = '====='
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! do i=1,N_st
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! write_buffer = trim(write_buffer)//' ================ =========== ==========='
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! enddo
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! write(6,'(A)') write_buffer(1:6+41*N_st)
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! write_buffer = 'Iter'
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! do i=1,N_st
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! write_buffer = trim(write_buffer)//' Energy S^2 Residual '
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! enddo
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! write(6,'(A)') write_buffer(1:6+41*N_st)
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! write_buffer = '====='
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! do i=1,N_st
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! write_buffer = trim(write_buffer)//' ================ =========== ==========='
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! enddo
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! write(6,'(A)') write_buffer(1:6+41*N_st)
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!
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!
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! if (disk_based) then
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! ! Create memory-mapped files for W and S
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! type(c_ptr) :: ptr_w, ptr_s
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! integer :: fd_s, fd_w
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! call mmap(trim(ezfio_work_dir)//'davidson_w', (/int(sze,8),int(N_st_diag*itermax,8)/),&
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! 8, fd_w, .False., ptr_w)
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! call mmap(trim(ezfio_work_dir)//'davidson_s', (/int(sze,8),int(N_st_diag*itermax,8)/),&
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! 4, fd_s, .False., ptr_s)
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! call c_f_pointer(ptr_w, w, (/sze,N_st_diag*itermax/))
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! call c_f_pointer(ptr_s, s, (/sze,N_st_diag*itermax/))
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! else
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! allocate(W(sze,N_st_diag*itermax), S(sze,N_st_diag*itermax))
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! endif
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!
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! allocate( &
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! ! Large
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! U(sze,N_st_diag*itermax), &
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! S_d(sze,N_st_diag), &
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!
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! ! Small
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! h(N_st_diag*itermax,N_st_diag*itermax), &
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! h_p(N_st_diag*itermax,N_st_diag*itermax), &
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! y(N_st_diag*itermax,N_st_diag*itermax), &
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! s_(N_st_diag*itermax,N_st_diag*itermax), &
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! s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
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! residual_norm(N_st_diag), &
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! s2(N_st_diag*itermax), &
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! y_s(N_st_diag*itermax,N_st_diag*itermax), &
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! lambda(N_st_diag*itermax))
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!
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! h = 0.d0
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! U = 0.d0
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! y = 0.d0
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! s_ = 0.d0
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! s_tmp = 0.d0
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!
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!
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! ASSERT (N_st > 0)
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! ASSERT (N_st_diag >= N_st)
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! ASSERT (sze > 0)
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! ASSERT (Nint > 0)
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! ASSERT (Nint == N_int)
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!
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! ! Davidson iterations
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! ! ===================
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!
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! converged = .False.
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!
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! do k=N_st+1,N_st_diag
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! u_in(k,k) = 10.d0
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! do i=1,sze
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! call random_number(r1)
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! call random_number(r2)
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! r1 = dsqrt(-2.d0*dlog(r1))
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! r2 = dtwo_pi*r2
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! !u_in(i,k) = dcmplx(r1*dcos(r2),0.d0)
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! u_in(i,k) = dcmplx(r1*dcos(r2),r1*dsin(r2))
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! enddo
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! enddo
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! do k=1,N_st_diag
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! call normalize_complex(u_in(1,k),sze)
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! enddo
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!
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! do k=1,N_st_diag
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! do i=1,sze
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! U(i,k) = u_in(i,k)
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! enddo
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! enddo
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!
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!
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! do while (.not.converged)
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! itertot = itertot+1
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! if (itertot == 8) then
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! exit
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! endif
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!
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! do iter=1,itermax-1
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!
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! shift = N_st_diag*(iter-1)
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! shift2 = N_st_diag*iter
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!
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! if ((iter > 1).or.(itertot == 1)) then
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! ! Compute |W_k> = \sum_i |i><i|H|u_k>
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! ! -----------------------------------
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!
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! if (disk_based) then
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! call ortho_qr_unblocked(U,size(U,1),sze,shift2)
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! call ortho_qr_unblocked(U,size(U,1),sze,shift2)
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! else
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! call ortho_qr(U,size(U,1),sze,shift2)
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! call ortho_qr(U,size(U,1),sze,shift2)
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! endif
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!
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! if ((sze > 100000).and.distributed_davidson) then
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! call H_S2_u_0_nstates_zmq (W(1,shift+1),S_d,U(1,shift+1),N_st_diag,sze)
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! else
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! call H_S2_u_0_nstates_openmp(W(1,shift+1),S_d,U(1,shift+1),N_st_diag,sze)
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! endif
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! S(1:sze,shift+1:shift+N_st_diag) = real(S_d(1:sze,1:N_st_diag))
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! else
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! ! Already computed in update below
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! continue
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! endif
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!
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! if (dressing_state > 0) then
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!
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! if (N_st == 1) then
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!
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! l = dressed_column_idx(1)
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! double precision :: f
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! f = 1.0d0/psi_coef(l,1)
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! do istate=1,N_st_diag
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! do i=1,sze
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! W(i,shift+istate) += dressing_column_h(i,1) *f * U(l,shift+istate)
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! W(l,shift+istate) += dressing_column_h(i,1) *f * U(i,shift+istate)
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! S(i,shift+istate) += real(dressing_column_s(i,1) *f * U(l,shift+istate))
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! S(l,shift+istate) += real(dressing_column_s(i,1) *f * U(i,shift+istate))
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! enddo
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!
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! enddo
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!
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! else
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!
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! call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
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! psi_coef, size(psi_coef,1), &
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! U(1,shift+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,shift+1), size(W,1))
|
||||
!
|
||||
! call dgemm('N','N', sze, N_st_diag, N_st, 1.0d0, &
|
||||
! dressing_column_s, size(dressing_column_s,1), s_tmp, size(s_tmp,1), &
|
||||
! 1.d0, S_d, size(S_d,1))
|
||||
!
|
||||
!
|
||||
! call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
|
||||
! dressing_column_h, size(dressing_column_h,1), &
|
||||
! U(1,shift+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,shift+1), size(W,1))
|
||||
!
|
||||
! call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
|
||||
! dressing_column_s, size(dressing_column_s,1), &
|
||||
! U(1,shift+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, S_d, size(S_d,1))
|
||||
!
|
||||
! endif
|
||||
! endif
|
||||
!
|
||||
! ! Compute s_kl = <u_k | S_l> = <u_k| S2 |u_l>
|
||||
! ! -------------------------------------------
|
||||
!
|
||||
! !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,j,k) COLLAPSE(2)
|
||||
! do j=1,shift2
|
||||
! do i=1,shift2
|
||||
! s_(i,j) = 0.d0
|
||||
! do k=1,sze
|
||||
! s_(i,j) = s_(i,j) + U(k,i) * dble(S(k,j))
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
! !$OMP END PARALLEL DO
|
||||
!
|
||||
! ! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
|
||||
! ! -------------------------------------------
|
||||
!
|
||||
! call dgemm('T','N', shift2, shift2, sze, &
|
||||
! 1.d0, U, size(U,1), W, size(W,1), &
|
||||
! 0.d0, h, size(h_p,1))
|
||||
!
|
||||
! ! Penalty method
|
||||
! ! --------------
|
||||
!
|
||||
! if (s2_eig) then
|
||||
! h_p = s_
|
||||
! do k=1,shift2
|
||||
! h_p(k,k) = h_p(k,k) + S_z2_Sz - expected_s2
|
||||
! enddo
|
||||
! if (only_expected_s2) then
|
||||
! alpha = 0.1d0
|
||||
! h_p = h + alpha*h_p
|
||||
! else
|
||||
! alpha = 0.0001d0
|
||||
! h_p = h + alpha*h_p
|
||||
! endif
|
||||
! else
|
||||
! h_p = h
|
||||
! alpha = 0.d0
|
||||
! endif
|
||||
!
|
||||
! ! Diagonalize h_p
|
||||
! ! ---------------
|
||||
!
|
||||
! call lapack_diag(lambda,y,h_p,size(h_p,1),shift2)
|
||||
!
|
||||
! ! 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
|
||||
!
|
||||
! ! Compute S2 for each eigenvector
|
||||
! ! -------------------------------
|
||||
!
|
||||
! call dgemm('N','N',shift2,shift2,shift2, &
|
||||
! 1.d0, s_, size(s_,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, s_, size(s_,1))
|
||||
!
|
||||
! do k=1,shift2
|
||||
! s2(k) = s_(k,k) + S_z2_Sz
|
||||
! enddo
|
||||
!
|
||||
! if (only_expected_s2) then
|
||||
! do k=1,shift2
|
||||
! state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
|
||||
! enddo
|
||||
! else
|
||||
! do k=1,size(state_ok)
|
||||
! state_ok(k) = .True.
|
||||
! enddo
|
||||
! endif
|
||||
!
|
||||
! do k=1,shift2
|
||||
! if (.not. state_ok(k)) then
|
||||
! do l=k+1,shift2
|
||||
! if (state_ok(l)) then
|
||||
! call dswap(shift2, y(1,k), 1, y(1,l), 1)
|
||||
! call dswap(1, s2(k), 1, s2(l), 1)
|
||||
! call dswap(1, lambda(k), 1, lambda(l), 1)
|
||||
! state_ok(k) = .True.
|
||||
! state_ok(l) = .False.
|
||||
! exit
|
||||
! endif
|
||||
! enddo
|
||||
! endif
|
||||
! enddo
|
||||
!
|
||||
! if (state_following) then
|
||||
!
|
||||
! overlap = -1.d0
|
||||
! do k=1,shift2
|
||||
! do i=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)
|
||||
! overlap(k,2) = s2(k)
|
||||
! enddo
|
||||
! do k=1,N_st
|
||||
! l = order(k)
|
||||
! if (k /= l) then
|
||||
! lambda(k) = overlap(l,1)
|
||||
! s2(k) = overlap(l,2)
|
||||
! endif
|
||||
! enddo
|
||||
!
|
||||
! endif
|
||||
!
|
||||
!
|
||||
! ! Express eigenvectors of h in the determinant basis
|
||||
! ! --------------------------------------------------
|
||||
!
|
||||
! call dgemm('N','N', sze, N_st_diag, shift2, &
|
||||
! 1.d0, U, size(U,1), y, size(y,1), 0.d0, U(1,shift2+1), size(U,1))
|
||||
! call dgemm('N','N', sze, N_st_diag, shift2, &
|
||||
! 1.d0, W, size(W,1), y, size(y,1), 0.d0, W(1,shift2+1), size(W,1))
|
||||
!
|
||||
! y_s(:,:) = real(y(:,:))
|
||||
! call sgemm('N','N', sze, N_st_diag, shift2, &
|
||||
! 1., S, size(S,1), y_s, size(y_s,1), 0., S(1,shift2+1), size(S,1))
|
||||
!
|
||||
! ! Compute residual vector and davidson step
|
||||
! ! -----------------------------------------
|
||||
!
|
||||
! !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
|
||||
! do k=1,N_st_diag
|
||||
! do i=1,sze
|
||||
! U(i,shift2+k) = &
|
||||
! (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
|
||||
! /max(H_jj(i) - lambda (k),1.d-2)
|
||||
! enddo
|
||||
!
|
||||
! if (k <= N_st) then
|
||||
! residual_norm(k) = u_dot_u_complex(U(1,shift2+k),sze)
|
||||
! to_print(1,k) = lambda(k) + nuclear_repulsion
|
||||
! to_print(2,k) = s2(k)
|
||||
! to_print(3,k) = residual_norm(k)
|
||||
! endif
|
||||
! enddo
|
||||
! !$OMP END PARALLEL DO
|
||||
!
|
||||
!
|
||||
! if ((itertot>1).and.(iter == 1)) then
|
||||
! !don't print
|
||||
! continue
|
||||
! else
|
||||
! write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter-1, to_print(1:3,1:N_st)
|
||||
! endif
|
||||
!
|
||||
! ! Check convergence
|
||||
! if (iter > 1) then
|
||||
! converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson_pt2
|
||||
! endif
|
||||
!
|
||||
!
|
||||
! do k=1,N_st
|
||||
! if (residual_norm(k) > 1.e8) 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 and update S and W
|
||||
! ! --------------------------------
|
||||
!
|
||||
! call sgemm('N','N', sze, N_st_diag, shift2, 1., &
|
||||
! S, size(S,1), y_s, size(y_s,1), 0., S(1,shift2+1), size(S,1))
|
||||
! do k=1,N_st_diag
|
||||
! do i=1,sze
|
||||
! S(i,k) = S(i,shift2+k)
|
||||
! enddo
|
||||
! enddo
|
||||
!
|
||||
! call dgemm('N','N', sze, N_st_diag, shift2, 1.d0, &
|
||||
! W, size(W,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
|
||||
! do k=1,N_st_diag
|
||||
! do i=1,sze
|
||||
! W(i,k) = u_in(i,k)
|
||||
! enddo
|
||||
! enddo
|
||||
!
|
||||
! call dgemm('N','N', sze, N_st_diag, shift2, 1.d0, &
|
||||
! U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
|
||||
! do k=1,N_st_diag
|
||||
! do i=1,sze
|
||||
! U(i,k) = u_in(i,k)
|
||||
! enddo
|
||||
! enddo
|
||||
! if (disk_based) then
|
||||
! call ortho_qr_unblocked(U,size(U,1),sze,N_st_diag)
|
||||
! call ortho_qr_unblocked(U,size(U,1),sze,N_st_diag)
|
||||
! else
|
||||
! call ortho_qr(U,size(U,1),sze,N_st_diag)
|
||||
! call ortho_qr(U,size(U,1),sze,N_st_diag)
|
||||
! endif
|
||||
! do j=1,N_st_diag
|
||||
! k=1
|
||||
! do while ((k<sze).and.(U(k,j) == 0.d0))
|
||||
! k = k+1
|
||||
! enddo
|
||||
! if (U(k,j) * u_in(k,j) < 0.d0) then
|
||||
! do i=1,sze
|
||||
! W(i,j) = -W(i,j)
|
||||
! S(i,j) = -S(i,j)
|
||||
! enddo
|
||||
! endif
|
||||
! enddo
|
||||
! do j=1,N_st_diag
|
||||
! do i=1,sze
|
||||
! S_d(i,j) = dble(S(i,j))
|
||||
! enddo
|
||||
! enddo
|
||||
!
|
||||
! enddo
|
||||
!
|
||||
! do k=1,N_st_diag
|
||||
! energies(k) = lambda(k)
|
||||
! s2_out(k) = s2(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')
|
||||
! call munmap( (/int(sze,8),int(N_st_diag*itermax,8)/), 4, fd_s, ptr_s )
|
||||
! fd_s = getUnitAndOpen(trim(ezfio_work_dir)//'davidson_s','r')
|
||||
! close(fd_s,status='delete')
|
||||
! else
|
||||
! deallocate(W,S)
|
||||
! endif
|
||||
!
|
||||
! deallocate ( &
|
||||
! residual_norm, &
|
||||
! U, overlap, &
|
||||
! h, y_s, S_d, &
|
||||
! y, s_, s_tmp, &
|
||||
! lambda &
|
||||
! )
|
||||
! FREE nthreads_davidson
|
||||
end
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -746,12 +746,12 @@ subroutine u_0_H_u_0_complex(e_0,s_0,u_0,n,keys_tmp,Nint,N_st,sze)
|
|||
allocate (v_0(n,N_states_diag),s_vec(n,N_states_diag), u_1(n,N_states_diag))
|
||||
u_1(:,:) = (0.d0,0.d0)
|
||||
u_1(1:n,1:N_st) = u_0(1:n,1:N_st)
|
||||
call h_s2_u_0_nstates_zmq(v_0,s_vec,u_1,N_states_diag,n)
|
||||
call h_s2_u_0_nstates_zmq_complex(v_0,s_vec,u_1,N_states_diag,n)
|
||||
else if (n < n_det_max_full) then
|
||||
allocate (v_0(n,N_st),s_vec(n,N_st), u_1(n,N_st))
|
||||
v_0(:,:) = 0.d0
|
||||
u_1(:,:) = 0.d0
|
||||
s_vec(:,:) = 0.d0
|
||||
v_0(:,:) = (0.d0,0.d0)
|
||||
u_1(:,:) = (0.d0,0.d0)
|
||||
s_vec(:,:) = (0.d0,0.d0)
|
||||
u_1(1:n,1:N_st) = u_0(1:n,1:N_st)
|
||||
do istate = 1,N_st
|
||||
do j=1,n
|
||||
|
|
@ -763,19 +763,20 @@ subroutine u_0_H_u_0_complex(e_0,s_0,u_0,n,keys_tmp,Nint,N_st,sze)
|
|||
enddo
|
||||
else
|
||||
allocate (v_0(n,N_st),s_vec(n,N_st),u_1(n,N_st))
|
||||
u_1(:,:) = 0.d0
|
||||
u_1(:,:) = (0.d0,0.d0)
|
||||
u_1(1:n,1:N_st) = u_0(1:n,1:N_st)
|
||||
call H_S2_u_0_nstates_openmp(v_0,s_vec,u_1,N_st,n)
|
||||
call h_s2_u_0_nstates_openmp_complex(v_0,s_vec,u_1,N_st,n)
|
||||
endif
|
||||
u_0(1:n,1:N_st) = u_1(1:n,1:N_st)
|
||||
deallocate(u_1)
|
||||
double precision :: norm
|
||||
!$OMP PARALLEL DO PRIVATE(i,norm) DEFAULT(SHARED)
|
||||
do i=1,N_st
|
||||
norm = u_dot_u(u_0(1,i),n)
|
||||
norm = u_dot_u_complex(u_0(1,i),n)
|
||||
if (norm /= 0.d0) then
|
||||
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)
|
||||
s_0(i) = u_dot_v(s_vec(1,i),u_0(1,i),n)
|
||||
!todo: should these be normalized? is u_0 already normalized? (if so, where?)
|
||||
e_0(i) = dble(u_dot_v_complex(v_0(1,i),u_0(1,i),n))
|
||||
s_0(i) = dble(u_dot_v_complex(s_vec(1,i),u_0(1,i),n))
|
||||
else
|
||||
e_0(i) = 0.d0
|
||||
s_0(i) = 0.d0
|
||||
|
|
@ -800,34 +801,36 @@ subroutine H_S2_u_0_nstates_openmp_complex(v_0,s_0,u_0,N_st,sze)
|
|||
! istart, iend, ishift, istep are used in ZMQ parallelization.
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze
|
||||
double precision, intent(inout) :: v_0(sze,N_st), s_0(sze,N_st), u_0(sze,N_st)
|
||||
complex*16, intent(inout) :: v_0(sze,N_st), s_0(sze,N_st), u_0(sze,N_st)
|
||||
integer :: k
|
||||
double precision, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:)
|
||||
complex*16, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:)
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
|
||||
allocate(u_t(N_st,N_det),v_t(N_st,N_det),s_t(N_st,N_det))
|
||||
|
||||
do k=1,N_st
|
||||
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
|
||||
call cdset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
|
||||
enddo
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v_t = 0.d0
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s_t = 0.d0
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call dtranspose( &
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v_t = (0.d0,0.d0)
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s_t = (0.d0,0.d0)
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!todo: just transpose, no conjg?
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call cdtranspose( &
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u_0, &
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size(u_0, 1), &
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u_t, &
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size(u_t, 1), &
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N_det, N_st)
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call H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,1,N_det,0,1)
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call h_s2_u_0_nstates_openmp_work_complex(v_t,s_t,u_t,N_st,sze,1,N_det,0,1)
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deallocate(u_t)
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call dtranspose( &
|
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!todo: just transpose, no conjg?
|
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call cdtranspose( &
|
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v_t, &
|
||||
size(v_t, 1), &
|
||||
v_0, &
|
||||
size(v_0, 1), &
|
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N_st, N_det)
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||||
call dtranspose( &
|
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call cdtranspose( &
|
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s_t, &
|
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size(s_t, 1), &
|
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s_0, &
|
||||
|
|
@ -836,13 +839,13 @@ subroutine H_S2_u_0_nstates_openmp_complex(v_0,s_0,u_0,N_st,sze)
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deallocate(v_t,s_t)
|
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|
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do k=1,N_st
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call dset_order(v_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
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call dset_order(s_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
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call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
||||
call cdset_order(v_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
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call cdset_order(s_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
||||
call cdset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
||||
enddo
|
||||
|
||||
end
|
||||
subroutine H_S2_u_0_nstates_openmp_work_complex(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
subroutine h_s2_u_0_nstates_openmp_work_complex(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
!todo: implement for complex
|
||||
print*,irp_here,' not implemented for complex'
|
||||
stop -1
|
||||
|
|
@ -1123,10 +1126,12 @@ compute_singles=.True.
|
|||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
call i_H_j_double_alpha_beta(tmp_det,tmp_det2,$N_int,hij)
|
||||
call get_s2(tmp_det,tmp_det2,$N_int,sij)
|
||||
!todo: check arg order conjg/noconjg
|
||||
call i_h_j_double_alpha_beta_complex(tmp_det,tmp_det2,$N_int,hij)
|
||||
call get_s2_complex(tmp_det,tmp_det2,$N_int,sij)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do l=1,N_st
|
||||
!todo: check arg order conjg/noconjg
|
||||
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||
s_t(l,k_a) = s_t(l,k_a) + sij * utl(l,kk+1)
|
||||
enddo
|
||||
|
|
@ -1212,10 +1217,12 @@ compute_singles=.True.
|
|||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
call i_h_j_single_spin( tmp_det, tmp_det2, $N_int, 1, hij)
|
||||
!todo: check arg order conjg/noconjg
|
||||
call i_h_j_single_spin_complex( tmp_det, tmp_det2, $N_int, 1, hij)
|
||||
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do l=1,N_st
|
||||
!todo: check arg order conjg/noconjg
|
||||
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||
! single => sij = 0
|
||||
enddo
|
||||
|
|
@ -1245,9 +1252,11 @@ compute_singles=.True.
|
|||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
call i_H_j_double_spin( tmp_det(1,1), psi_det_alpha_unique(1, lrow), $N_int, hij)
|
||||
!todo: check arg order conjg/noconjg
|
||||
call i_h_j_double_spin_complex( tmp_det(1,1), psi_det_alpha_unique(1, lrow), $N_int, hij)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do l=1,N_st
|
||||
!todo: check arg order conjg/noconjg
|
||||
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||
! same spin => sij = 0
|
||||
enddo
|
||||
|
|
@ -1324,9 +1333,10 @@ compute_singles=.True.
|
|||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
|
||||
call i_h_j_single_spin( tmp_det, tmp_det2, $N_int, 2, hij)
|
||||
call i_h_j_single_spin_complex( tmp_det, tmp_det2, $N_int, 2, hij)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do l=1,N_st
|
||||
!todo: check arg order conjg/noconjg
|
||||
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||
! single => sij = 0
|
||||
enddo
|
||||
|
|
@ -1357,10 +1367,12 @@ compute_singles=.True.
|
|||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
call i_H_j_double_spin( tmp_det(1,2), psi_det_beta_unique(1, lcol), $N_int, hij)
|
||||
!todo: check arg order conjg/noconjg
|
||||
call i_h_j_double_spin_complex( tmp_det(1,2), psi_det_beta_unique(1, lcol), $N_int, hij)
|
||||
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do l=1,N_st
|
||||
!todo: check arg order conjg/noconjg
|
||||
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||
! same spin => sij = 0
|
||||
enddo
|
||||
|
|
@ -1386,10 +1398,11 @@ compute_singles=.True.
|
|||
|
||||
double precision, external :: diag_H_mat_elem, diag_S_mat_elem
|
||||
|
||||
hij = diag_H_mat_elem(tmp_det,$N_int)
|
||||
sij = diag_S_mat_elem(tmp_det,$N_int)
|
||||
hij = dcmplx(diag_H_mat_elem(tmp_det,$N_int),0.d0)
|
||||
sij = dcmplx(diag_S_mat_elem(tmp_det,$N_int),0.d0)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do l=1,N_st
|
||||
!todo: check arg order conjg/noconjg
|
||||
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,k_a)
|
||||
s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,k_a)
|
||||
enddo
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user