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Code Issues Releases Wiki Activity

Multistate dressing OK

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This commit is contained in:
Anthony Scemama 2018-03-23 13:37:03 +01:00
parent d238310394
commit 5a8ab847b9
8 changed files with 151 additions and 96 deletions
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3
ocaml/TaskServer.ml
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@ -830,10 +830,11 @@ let run ~port =
let () =
if debug_env then
begin
Printf.sprintf "q:%d r:%d n:%d : %s\n%!"
Printf.sprintf "q:%d r:%d n:%d c:%d : %s\n%!"
(Queuing_system.number_of_queued program_state.queue)
(Queuing_system.number_of_running program_state.queue)
(Queuing_system.number_of_tasks program_state.queue)
(Queuing_system.number_of_clients program_state.queue)
(Message.to_string message)
|> debug
end

151
plugins/DavidsonDressed/diagonalize_CI.irp.f
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@ -55,66 +55,98 @@ END_PROVIDER
if (diag_algorithm == "Davidson") then
allocate (eigenvectors(size(CI_eigenvectors_dressed,1),size(CI_eigenvectors_dressed,2)),&
eigenvectors_s2(size(CI_eigenvectors_dressed,1),size(CI_eigenvectors_dressed,2)),&
eigenvalues(size(CI_electronic_energy_dressed,1)))
do j=1,min(N_states,N_det)
do i=1,N_det
eigenvectors(i,j) = psi_coef(i,j)
CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
enddo
enddo
do mrcc_state=1,N_states
do j=mrcc_state,min(N_states,N_det)
do i=1,N_det
eigenvectors(i,j) = psi_coef(i,j)
enddo
enddo
call davidson_diag_HS2(psi_det,eigenvectors, eigenvectors_s2, &
size(eigenvectors,1), &
eigenvalues,N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,&
mrcc_state)
CI_eigenvectors_dressed(1:N_det,mrcc_state) = eigenvectors(1:N_det,mrcc_state)
CI_electronic_energy_dressed(mrcc_state) = eigenvalues(mrcc_state)
enddo
do k=N_states+1,N_states_diag
CI_eigenvectors_dressed(1:N_det,k) = eigenvectors(1:N_det,k)
CI_electronic_energy_dressed(k) = eigenvalues(k)
enddo
call davidson_diag_HS2(psi_det,CI_eigenvectors_dressed, CI_eigenvectors_s2_dressed,&
size(CI_eigenvectors_dressed,1), CI_electronic_energy_dressed,&
N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1)
call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,&
N_states_diag,size(CI_eigenvectors_dressed,1))
deallocate (eigenvectors,eigenvalues)
else if (diag_algorithm == "Lapack") then
allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
allocate (eigenvalues(N_det))
do j=1,min(N_states,N_det)
do i=1,N_det
eigenvectors(i,j) = psi_coef(i,j)
enddo
enddo
do mrcc_state=1,N_states
do j=mrcc_state,min(N_states,N_det)
do i=1,N_det
eigenvectors(i,j) = psi_coef(i,j)
enddo
enddo
call lapack_diag(eigenvalues,eigenvectors, &
H_matrix_dressed(1,1,mrcc_state),size(H_matrix_dressed,1),N_det)
CI_eigenvectors_dressed(1:N_det,mrcc_state) = eigenvectors(1:N_det,mrcc_state)
CI_electronic_energy_dressed(mrcc_state) = eigenvalues(mrcc_state)
enddo
do k=N_states+1,N_states_diag
CI_eigenvectors_dressed(1:N_det,k) = eigenvectors(1:N_det,k)
CI_electronic_energy_dressed(k) = eigenvalues(k)
enddo
call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,&
N_states_diag,size(CI_eigenvectors_dressed,1))
H_matrix_dressed,size(H_matrix_dressed,1),N_det)
CI_electronic_energy_dressed(:) = 0.d0
if (s2_eig) then
i_state = 0
allocate (s2_eigvalues(N_det))
allocate(index_good_state_array(N_det),good_state_array(N_det))
good_state_array = .False.
call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,&
N_det,size(eigenvectors,1))
do j=1,N_det
! Select at least n_states states with S^2 values closed to "expected_s2"
if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
i_state +=1
index_good_state_array(i_state) = j
good_state_array(j) = .True.
endif
if(i_state.eq.N_states) then
exit
endif
enddo
if(i_state .ne.0)then
! Fill the first "i_state" states that have a correct S^2 value
do j = 1, i_state
do i=1,N_det
CI_eigenvectors_dressed(i,j) = eigenvectors(i,index_good_state_array(j))
enddo
CI_electronic_energy_dressed(j) = eigenvalues(index_good_state_array(j))
CI_eigenvectors_s2_dressed(j) = s2_eigvalues(index_good_state_array(j))
enddo
i_other_state = 0
do j = 1, N_det
if(good_state_array(j))cycle
i_other_state +=1
if(i_state+i_other_state.gt.n_states_diag)then
exit
endif
do i=1,N_det
CI_eigenvectors_dressed(i,i_state+i_other_state) = eigenvectors(i,j)
enddo
CI_electronic_energy_dressed(i_state+i_other_state) = eigenvalues(j)
CI_eigenvectors_s2_dressed(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state)
enddo
else
print*,''
print*,'!!!!!!!! WARNING !!!!!!!!!'
print*,' Within the ',N_det,'determinants selected'
print*,' and the ',N_states_diag,'states requested'
print*,' We did not find any state with S^2 values close to ',expected_s2
print*,' We will then set the first N_states eigenvectors of the H matrix'
print*,' as the CI_eigenvectors_dressed'
print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
print*,''
do j=1,min(N_states_diag,N_det)
do i=1,N_det
CI_eigenvectors_dressed(i,j) = eigenvectors(i,j)
enddo
CI_electronic_energy_dressed(j) = eigenvalues(j)
CI_eigenvectors_s2_dressed(j) = s2_eigvalues(j)
enddo
endif
deallocate(index_good_state_array,good_state_array)
deallocate(s2_eigvalues)
else
call u_0_S2_u_0(CI_eigenvectors_s2_dressed,eigenvectors,N_det,psi_det,N_int,&
min(N_det,N_states_diag),size(eigenvectors,1))
! Select the "N_states_diag" states of lowest energy
do j=1,min(N_det,N_states_diag)
do i=1,N_det
CI_eigenvectors_dressed(i,j) = eigenvectors(i,j)
enddo
CI_electronic_energy_dressed(j) = eigenvalues(j)
enddo
endif
deallocate(eigenvectors,eigenvalues)
endif
@ -137,24 +169,23 @@ end
BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det) ]
implicit none
BEGIN_DOC
! Dressed H with Delta_ij
END_DOC
integer :: i, j, ii,jj, dressing_state
do dressing_state = 1,N_states
do j=1,N_det
do i=1,N_det
h_matrix_dressed(i,j,dressing_state) = h_matrix_all_dets(i,j)
enddo
enddo
i = dressed_column_idx(dressing_state)
do j = 1, N_det
h_matrix_dressed(i,j,dressing_state) += dressing_column_h(j,dressing_state)
h_matrix_dressed(j,i,dressing_state) += dressing_column_h(j,dressing_state)
enddo
h_matrix_dressed(i,i,dressing_state) -= dressing_column_h(i,dressing_state)
enddo
integer :: i, j, k
h_matrix_dressed(1:N_det,1:N_det) = h_matrix_all_dets(1:N_det,1:N_det)
do k=1,N_states
do j=1,N_det
do i=1,N_det
h_matrix_dressed(i,j) = h_matrix_dressed(i,j) + &
0.5d0 * (dressing_column_h(i,k) * psi_coef(j,k) + &
dressing_column_h(j,k) * psi_coef(i,k))
enddo
enddo
enddo
END_PROVIDER

2
plugins/dress_zmq/dress_general.irp.f
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@ -1,5 +1,3 @@
subroutine run_dressing(N_st,energy)
implicit none

12
plugins/dress_zmq/dress_stoch_routines.irp.f
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@ -4,7 +4,7 @@ BEGIN_PROVIDER [ integer, fragment_first ]
END_PROVIDER
subroutine ZMQ_dress(E, dress, delta, delta_s2, relative_error)
subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error)
use f77_zmq
implicit none
@ -15,9 +15,11 @@ subroutine ZMQ_dress(E, dress, delta, delta_s2, relative_error)
integer, external :: omp_get_thread_num
double precision, intent(in) :: E(N_states), relative_error
double precision, intent(out) :: dress(N_states)
double precision, intent(out) :: delta(N_states, N_det)
double precision, intent(out) :: delta_s2(N_states, N_det)
double precision, intent(out) :: delta_out(N_states, N_det)
double precision, intent(out) :: delta_s2_out(N_states, N_det)
double precision, allocatable :: delta(:,:)
double precision, allocatable :: delta_s2(:,:)
integer :: i, j, k, Ncp
@ -27,6 +29,7 @@ subroutine ZMQ_dress(E, dress, delta, delta_s2, relative_error)
double precision :: state_average_weight_save(N_states)
allocate(delta(N_states,N_det), delta_s2(N_det,N_states))
state_average_weight_save(:) = state_average_weight(:)
do dress_stoch_istate=1,N_states
SOFT_TOUCH dress_stoch_istate
@ -108,6 +111,8 @@ subroutine ZMQ_dress(E, dress, delta, delta_s2, relative_error)
call dress_slave_inproc(i)
endif
!$OMP END PARALLEL
delta_out(dress_stoch_istate,1:N_det) = delta(dress_stoch_istate,1:N_det)
delta_s2_out(dress_stoch_istate,1:N_det) = delta_s2_out(dress_stoch_istate,1:N_det)
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'dress')
print *, '========== ================= ================= ================='
@ -115,6 +120,7 @@ subroutine ZMQ_dress(E, dress, delta, delta_s2, relative_error)
FREE dress_stoch_istate
state_average_weight(:) = state_average_weight_save(:)
TOUCH state_average_weight
deallocate(delta,delta_s2)
end subroutine

20
plugins/dress_zmq/dressing_vector.irp.f
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@ -3,7 +3,7 @@
&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
implicit none
BEGIN_DOC
! Null dressing vectors
! \Delta_{state-specific}. \Psi
END_DOC
integer :: i,ii,k,j, l
@ -14,18 +14,16 @@
dressing_column_s(:,:) = 0.d0
do k=1,N_states
l = dressed_column_idx(k)
f = 1.d0/psi_coef(l,k)
do j = 1, n_det
dressing_column_h(j,k) = delta_ij(k,j,1) * f
dressing_column_s(j,k) = delta_ij(k,j,2) * f
dressing_column_h(j,k) = delta_ij(k,j,1)
dressing_column_s(j,k) = delta_ij(k,j,2)
enddo
tmp = u_dot_v(dressing_column_h(1,k), psi_coef(1,k), N_det) &
- dressing_column_h(l,k) * psi_coef(l,k)
dressing_column_h(l,k) -= tmp * f
tmp = u_dot_v(dressing_column_s(1,k), psi_coef(1,k), N_det) &
- dressing_column_s(l,k) * psi_coef(l,k)
dressing_column_s(l,k) -= tmp * f
! tmp = u_dot_v(dressing_column_h(1,k), psi_coef(1,k), N_det) &
! - dressing_column_h(l,k) * psi_coef(l,k)
! dressing_column_h(l,k) -= tmp * f
! tmp = u_dot_v(dressing_column_s(1,k), psi_coef(1,k), N_det) &
! - dressing_column_s(l,k) * psi_coef(l,k)
! dressing_column_s(l,k) -= tmp * f
enddo
END_PROVIDER

4
plugins/dress_zmq/run_dress_slave.irp.f
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@ -62,9 +62,9 @@ subroutine run_dress_slave(thread,iproc,energy)
exit
end if
end do
call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id)
call end_zmq_push_socket(zmq_socket_push,thread)
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
end subroutine

1
plugins/shiftedbk/shifted_bk.irp.f
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@ -1,4 +1,3 @@
program shifted_bk
implicit none
BEGIN_DOC

54
src/Davidson/diagonalization_hs2_dressed.irp.f
View File

@ -38,7 +38,7 @@ subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_d
double precision, allocatable :: H_jj(:), S2_jj(:)
double precision, external :: diag_H_mat_elem, diag_S_mat_elem
integer :: i
integer :: i,k
ASSERT (N_st > 0)
ASSERT (sze > 0)
ASSERT (Nint > 0)
@ -58,7 +58,11 @@ subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_d
!$OMP END PARALLEL
if (dressing_state > 0) then
H_jj(dressed_column_idx(dressing_state)) += dressing_column_h(dressed_column_idx(dressing_state),dressing_state)
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_hjj_sjj(dets_in,u_in,H_jj,S2_out,energies,dim_in,sze,N_st,N_st_diag,Nint,dressing_state)
@ -150,17 +154,17 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
do i=1,N_st
write_buffer = trim(write_buffer)//' ================ =========== ==========='
enddo
write(6,'(A)') write_buffer(1:6+41*N_states)
write(6,'(A)') write_buffer(1:6+41*N_st)
write_buffer = 'Iter'
do i=1,N_st
write_buffer = trim(write_buffer)//' Energy S^2 Residual '
enddo
write(6,'(A)') write_buffer(1:6+41*N_states)
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_states)
write(6,'(A)') write_buffer(1:6+41*N_st)
allocate( &
@ -242,17 +246,35 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
if (dressing_state > 0) then
l = dressed_column_idx(dressing_state)
do istate=1,N_st_diag
do i=1,sze
W(i,shift+istate) += dressing_column_h(i,dressing_state) * U(l,shift+istate)
S(i,shift+istate) += dressing_column_s(i,dressing_state) * U(l,shift+istate)
W(l,shift+istate) += dressing_column_h(i,dressing_state) * U(i,shift+istate)
S(l,shift+istate) += dressing_column_s(i,dressing_state) * U(i,shift+istate)
enddo
W(l,shift+istate) -= dressing_column_h(l,dressing_state) * U(l,shift+istate)
S(l,shift+istate) -= dressing_column_s(l,dressing_state) * U(l,shift+istate)
enddo
call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
psi_coef, size(psi_coef,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, 0.5d0, &
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, 0.5d0, &
dressing_column_s, size(dressing_column_s,1), s_tmp, size(s_tmp,1), &
1.d0, S(1,shift+1), size(S,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, 0.5d0, &
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, 0.5d0, &
psi_coef, size(psi_coef,1), s_tmp, size(s_tmp,1), &
1.d0, S(1,shift+1), size(S,1))
endif
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>