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quantum_package
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This commit is contained in:
Anthony Scemama 2017-11-27 11:18:11 +01:00
parent 12295ce7c0
commit 0df48e6b15
8 changed files with 9 additions and 390 deletions
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2
plugins/CAS_SD_ZMQ/selection.irp.f
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@ -1208,6 +1208,8 @@ subroutine ZMQ_selection(N_in, pt2)
provide nproc
call new_parallel_job(zmq_to_qp_run_socket,"selection")
call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator))
call zmq_put_N_det_generators(zmq_to_qp_run_socket, 1)
call zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1)
call create_selection_buffer(N, N*2, b)
endif

2
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
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@ -62,6 +62,8 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
call new_parallel_job(zmq_to_qp_run_socket,'pt2')
call zmq_put_psi(zmq_to_qp_run_socket,1)
call zmq_put_N_det_generators(zmq_to_qp_run_socket, 1)
call zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1)
call zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',pt2_e0_denominator,size(pt2_e0_denominator))
call create_selection_buffer(1, 1*2, b)

2
plugins/Full_CI_ZMQ/zmq_selection.irp.f
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@ -25,6 +25,8 @@ subroutine ZMQ_selection(N_in, pt2)
call new_parallel_job(zmq_to_qp_run_socket,"selection")
call zmq_put_psi(zmq_to_qp_run_socket,1)
call zmq_put_N_det_generators(zmq_to_qp_run_socket, 1)
call zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1)
call zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',pt2_e0_denominator,size(pt2_e0_denominator))
call create_selection_buffer(N, N*2, b)
endif

1
plugins/MRCC_Utils/davidson.irp.f
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@ -586,7 +586,6 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
double precision, intent(inout) :: u_in(dim_in,N_st_diag)
double precision, intent(out) :: energies(N_st_diag)
integer :: sze
integer :: iter
integer :: i,j,k,l,m
logical :: converged

378
src/Davidson/diagonalization.irp.f
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@ -1,54 +1,3 @@
subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit)
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
!
! iunit : Unit number for the I/O
!
! Initial guess vectors are not necessarily orthonormal
END_DOC
integer, intent(in) :: dim_in, sze, N_st, N_st_diag, Nint, iunit
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)
double precision, allocatable :: H_jj(:)
double precision :: diag_h_mat_elem
integer :: i
ASSERT (N_st > 0)
ASSERT (sze > 0)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
PROVIDE mo_bielec_integrals_in_map
allocate(H_jj(sze))
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(sze,H_jj,dets_in,Nint) &
!$OMP PRIVATE(i)
!$OMP DO SCHEDULE(guided)
do i=1,sze
H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint)
enddo
!$OMP END DO
!$OMP END PARALLEL
call davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit)
deallocate (H_jj)
end
logical function det_inf(key1, key2, Nint)
use bitmasks
implicit none
@ -270,330 +219,3 @@ subroutine sort_dets_ab(key, idx, shortcut, N_key, Nint)
end subroutine
subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit)
use bitmasks
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 : Number of states in which H is diagonalized
!
! iunit : Unit for the I/O
!
! Initial guess vectors are not necessarily orthonormal
END_DOC
integer, intent(in) :: dim_in, sze, N_st, N_st_diag, Nint
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
double precision, intent(in) :: H_jj(sze)
integer, intent(in) :: iunit
double precision, intent(inout) :: u_in(dim_in,N_st_diag)
double precision, intent(out) :: energies(N_st_diag)
integer :: iter
integer :: i,j,k,l,m
logical :: converged
double precision, allocatable :: overlap(:,:)
double precision :: u_dot_v, u_dot_u
integer, allocatable :: kl_pairs(:,:)
integer :: k_pairs, kl
integer :: iter2
double precision, allocatable :: W(:,:,:), U(:,:,:), R(:,:)
double precision, allocatable :: y(:,:,:,:), h(:,:,:,:), lambda(:)
double precision, allocatable :: c(:), H_small(:,:)
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
include 'constants.include.F'
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, R, y, h, lambda
if(store_full_H_mat) then
stop 'TODO : put S^2 in stor_full_H_mat'
endif
if(store_full_H_mat.and.sze.le.n_det_max_stored)then
provide H_matrix_all_dets
endif
PROVIDE nuclear_repulsion
call write_time(iunit)
call wall_time(wall)
call cpu_time(cpu)
write(iunit,'(A)') ''
write(iunit,'(A)') 'Davidson Diagonalization'
write(iunit,'(A)') '------------------------'
write(iunit,'(A)') ''
call write_int(iunit,N_st,'Number of states')
call write_int(iunit,N_st_diag,'Number of states in diagonalization')
call write_int(iunit,sze,'Number of determinants')
write(iunit,'(A)') ''
write_buffer = '===== '
do i=1,N_st
write_buffer = trim(write_buffer)//' ================ ================'
enddo
write(iunit,'(A)') trim(write_buffer)
write_buffer = ' Iter'
do i=1,N_st
write_buffer = trim(write_buffer)//' Energy Residual'
enddo
write(iunit,'(A)') trim(write_buffer)
write_buffer = '===== '
do i=1,N_st
write_buffer = trim(write_buffer)//' ================ ================'
enddo
write(iunit,'(A)') trim(write_buffer)
allocate( &
kl_pairs(2,N_st_diag*(N_st_diag+1)/2), &
W(sze,N_st_diag,davidson_sze_max), &
U(sze,N_st_diag,davidson_sze_max), &
R(sze,N_st_diag), &
h(N_st_diag,davidson_sze_max,N_st_diag,davidson_sze_max), &
y(N_st_diag,davidson_sze_max,N_st_diag,davidson_sze_max), &
residual_norm(N_st_diag), &
overlap(N_st_diag,N_st_diag), &
c(N_st_diag*davidson_sze_max), &
H_small(N_st_diag,N_st_diag), &
lambda(N_st_diag*davidson_sze_max))
ASSERT (N_st > 0)
ASSERT (N_st_diag >= N_st)
ASSERT (sze > 0)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
! Davidson iterations
! ===================
converged = .False.
do k=1,N_st_diag
if (k > N_st) then
do i=1,sze
double precision :: r1, r2
call random_number(r1)
call random_number(r2)
u_in(i,k) = dsqrt(-2.d0*dlog(r1))*dcos(dtwo_pi*r2)
enddo
endif
! Gram-Schmidt
! ------------
call dgemv('T',sze,k-1,1.d0,u_in,size(u_in,1), &
u_in(1,k),1,0.d0,c,1)
call dgemv('N',sze,k-1,-1.d0,u_in,size(u_in,1), &
c,1,1.d0,u_in(1,k),1)
call normalize(u_in(1,k),sze)
enddo
do while (.not.converged)
do k=1,N_st_diag
do i=1,sze
U(i,k,1) = u_in(i,k)
enddo
enddo
do iter=1,davidson_sze_max-1
! Compute |W_k> = \sum_i |i><i|H|u_k>
! -----------------------------------------
call H_u_0_nstates(W(1,1,iter),U(1,1,iter),H_jj,sze,dets_in,Nint,N_st_diag,sze)
! do k=1,N_st
! if(store_full_H_mat.and.sze.le.n_det_max_stored)then
! call H_u_0_stored(W(1,k,iter),U(1,k,iter),H_matrix_all_dets,sze)
! else
! call H_u_0(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint)
! endif
! enddo
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
! -------------------------------------------
! do l=1,N_st_diag
! do k=1,N_st_diag
! do iter2=1,iter-1
! h(k,iter2,l,iter) = u_dot_v(U(1,k,iter2),W(1,l,iter),sze)
! h(k,iter,l,iter2) = h(k,iter2,l,iter)
! enddo
! enddo
! do k=1,l
! h(k,iter,l,iter) = u_dot_v(U(1,k,iter),W(1,l,iter),sze)
! h(l,iter,k,iter) = h(k,iter,l,iter)
! enddo
! enddo
call dgemm('T','N', N_st_diag*iter, N_st_diag, sze, &
1.d0, U, size(U,1), W(1,1,iter), size(W,1), &
0.d0, h(1,1,1,iter), size(h,1)*size(h,2))
! Diagonalize h
! -------------
call lapack_diag(lambda,y,h,N_st_diag*davidson_sze_max,N_st_diag*iter)
! Express eigenvectors of h in the determinant basis
! --------------------------------------------------
do k=1,N_st_diag
do i=1,sze
U(i,k,iter+1) = 0.d0
W(i,k,iter+1) = 0.d0
enddo
enddo
! do k=1,N_st_diag
! do iter2=1,iter
! do l=1,N_st_diag
! do i=1,sze
! U(i,k,iter+1) = U(i,k,iter+1) + U(i,l,iter2)*y(l,iter2,k,1)
! W(i,k,iter+1) = W(i,k,iter+1) + W(i,l,iter2)*y(l,iter2,k,1)
! enddo
! enddo
! enddo
! enddo
!
!
call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, &
1.d0, U, size(U,1), y, size(y,1)*size(y,2), 0.d0, U(1,1,iter+1), size(U,1))
call dgemm('N','N',sze,N_st_diag,N_st_diag*iter, &
1.d0, W, size(W,1), y, size(y,1)*size(y,2), 0.d0, W(1,1,iter+1), size(W,1))
! Compute residual vector
! -----------------------
do k=1,N_st_diag
do i=1,sze
R(i,k) = lambda(k) * U(i,k,iter+1) - W(i,k,iter+1)
enddo
if (k <= N_st) then
residual_norm(k) = u_dot_u(R(1,k),sze)
to_print(1,k) = lambda(k) + nuclear_repulsion
to_print(2,k) = residual_norm(k)
endif
enddo
write(iunit,'(1X,I3,1X,100(1X,F16.10,1X,E16.6))') iter, to_print(:,1:N_st)
call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
if (converged) then
exit
endif
! Davidson step
! -------------
do k=1,N_st_diag
do i=1,sze
U(i,k,iter+1) = -1.d0/max(H_jj(i) - lambda(k),1.d-2) * R(i,k)
enddo
enddo
! Gram-Schmidt
! ------------
do k=1,N_st_diag
! do iter2=1,iter
! do l=1,N_st_diag
! c(1) = u_dot_v(U(1,k,iter+1),U(1,l,iter2),sze)
! do i=1,sze
! U(i,k,iter+1) = U(i,k,iter+1) - c(1) * U(i,l,iter2)
! enddo
! enddo
! enddo
!
call dgemv('T',sze,N_st_diag*iter,1.d0,U,size(U,1), &
U(1,k,iter+1),1,0.d0,c,1)
call dgemv('N',sze,N_st_diag*iter,-1.d0,U,size(U,1), &
c,1,1.d0,U(1,k,iter+1),1)
!
! do l=1,k-1
! c(1) = u_dot_v(U(1,k,iter+1),U(1,l,iter+1),sze)
! do i=1,sze
! U(i,k,iter+1) = U(i,k,iter+1) - c(1) * U(i,l,iter+1)
! enddo
! enddo
!
call dgemv('T',sze,k-1,1.d0,U(1,1,iter+1),size(U,1), &
U(1,k,iter+1),1,0.d0,c,1)
call dgemv('N',sze,k-1,-1.d0,U(1,1,iter+1),size(U,1), &
c,1,1.d0,U(1,k,iter+1),1)
call normalize( U(1,k,iter+1), sze )
enddo
enddo
if (.not.converged) then
iter = davidson_sze_max-1
endif
! Re-contract to u_in
! -----------
do k=1,N_st_diag
energies(k) = lambda(k)
do i=1,sze
u_in(i,k) = 0.d0
enddo
enddo
! do k=1,N_st_diag
! do i=1,sze
! do iter2=1,iter
! do l=1,N_st_diag
! u_in(i,k) += U(i,l,iter2)*y(l,iter2,k,1)
! enddo
! enddo
! enddo
! enddo
call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, 1.d0, &
U, size(U,1), y, N_st_diag*davidson_sze_max, &
0.d0, u_in, size(u_in,1))
enddo
write_buffer = '===== '
do i=1,N_st
write_buffer = trim(write_buffer)//' ================ ================'
enddo
write(iunit,'(A)') trim(write_buffer)
write(iunit,'(A)') ''
call write_time(iunit)
deallocate ( &
kl_pairs, &
W, residual_norm, &
U, overlap, &
R, c, &
h, &
y, &
lambda &
)
end

2
src/Determinants/H_apply_zmq.template.f
View File

@ -34,6 +34,8 @@ subroutine $subroutine($params_main)
zmq_socket_pair = new_zmq_pair_socket(.True.)
call zmq_put_psi(zmq_to_qp_run_socket,1)
call zmq_put_N_det_generators(zmq_to_qp_run_socket, worker_id)
call zmq_put_N_det_selectors(zmq_to_qp_run_socket, worker_id)
call zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',energy,size(energy))
do i_generator=1,N_det_generators

10
src/Selectors_Utils/zmq.irp.f → src/Determinants/zmq.irp.f
View File

@ -13,8 +13,6 @@ subroutine zmq_put_psi(zmq_to_qp_run_socket,worker_id)
call zmq_put_psi_det_size(zmq_to_qp_run_socket, worker_id)
call zmq_put_psi_det(zmq_to_qp_run_socket, worker_id)
call zmq_put_psi_coef(zmq_to_qp_run_socket, worker_id)
call zmq_put_N_det_generators(zmq_to_qp_run_socket, worker_id)
call zmq_put_N_det_selectors(zmq_to_qp_run_socket, worker_id)
end
@ -93,8 +91,6 @@ SUBST [ X ]
N_states ;;
N_det ;;
psi_det_size ;;
N_det_generators ;;
N_det_selectors ;;
END_TEMPLATE
@ -184,12 +180,6 @@ subroutine zmq_get_psi(zmq_to_qp_run_socket, worker_id)
call zmq_get_psi_coef(zmq_to_qp_run_socket, worker_id)
TOUCH psi_det psi_coef
call zmq_get_N_det_generators(zmq_to_qp_run_socket, worker_id)
TOUCH N_det_generators
call zmq_get_N_det_selectors(zmq_to_qp_run_socket, worker_id)
TOUCH N_det_selectors
end

2
tests/bats/fci.bats
View File

@ -49,7 +49,7 @@ function run_FCI_ZMQ() {
@test "FCI-ZMQ H2O cc-pVDZ" {
run_FCI_ZMQ h2o.ezfio 2000 -76.1250552686394 -76.1258817228809
run_FCI_ZMQ h2o.ezfio 2000 -76.1255113765945 -76.12588757
}