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Code Issues Releases Wiki Activity

Added Bk module

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This commit is contained in:
Anthony Scemama 2018-03-05 17:04:26 +01:00
parent c9416a5a68
commit 8f6e7f4a40
20 changed files with 333 additions and 344 deletions
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17
plugins/Bk/EZFIO.cfg Normal file
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@ -0,0 +1,17 @@
[energy]
type: double precision
doc: Calculated energy
interface: ezfio
[thresh_dressed_ci]
type: Threshold
doc: Threshold on the convergence of the dressed CI energy
interface: ezfio,provider,ocaml
default: 1.e-5
[n_it_max_dressed_ci]
type: Strictly_positive_int
doc: Maximum number of dressed CI iterations
interface: ezfio,provider,ocaml
default: 10

2
plugins/Bk/NEEDED_CHILDREN_MODULES Normal file
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@ -0,0 +1,2 @@
Bitmask dress_zmq DavidsonDressed

12
plugins/Bk/README.rst Normal file
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@ -0,0 +1,12 @@
==
Bk
==
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.

26
plugins/Bk/bk.irp.f Normal file
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@ -0,0 +1,26 @@
program bk
implicit none
BEGIN_DOC
! Shifted-Bk method
END_DOC
read_wf = .True.
state_following = .True.
TOUCH read_wf state_following
call run()
end
subroutine run
implicit none
call diagonalize_ci_dressed
integer :: istate
print *, 'Bk Energy'
print *, '---------'
print *, ''
do istate = 1,N_states
print *, istate, CI_energy_dressed(istate)
enddo
! call save_wavefunction
call ezfio_set_bk_energy(ci_energy_dressed(1))
end

46
plugins/Bk/dressing.irp.f Normal file
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@ -0,0 +1,46 @@
subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, minilist, det_minilist, n_minilist, alpha, iproc)
use bitmasks
implicit none
BEGIN_DOC
!delta_ij_loc(:,:,1) : dressing column for H
!delta_ij_loc(:,:,2) : dressing column for S2
!minilist : indices of determinants connected to alpha ( in psi_det_sorted )
!n_minilist : size of minilist
!alpha : alpha determinant
END_DOC
integer, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc
integer(bit_kind), intent(in) :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist)
integer,intent(in) :: minilist(n_minilist)
double precision, intent(inout) :: delta_ij_loc(Nstates,Ndet,2)
integer :: j, j_mini, i_state
double precision :: c_alpha(N_states), h_alpha_alpha, hdress, sdress
double precision :: i_h_alpha, i_s_alpha, alpha_h_psi(N_states)
double precision, external :: diag_H_mat_elem
h_alpha_alpha = diag_h_mat_elem(alpha,N_int)
call i_H_psi_minilist(alpha,det_minilist,minilist,n_minilist,psi_coef,N_int,n_minilist,size(psi_coef,1),N_states,alpha_h_psi)
do i_state=1,N_states
c_alpha(i_state) = alpha_h_psi(i_state) / &
(dress_e0_denominator(i_state) - h_alpha_alpha)
enddo
do j_mini=1,n_minilist
j = minilist(j_mini)
call i_H_j (det_minilist(1,1,j_mini),alpha,N_int,i_h_alpha)
call get_s2(det_minilist(1,1,j_mini),alpha,N_int,i_s_alpha)
do i_state=1,N_states
hdress = c_alpha(i_state) * i_h_alpha
sdress = c_alpha(i_state) * i_s_alpha
delta_ij_loc(i_state,j,1) = delta_ij_loc(i_state,j,1) + hdress
delta_ij_loc(i_state,j,2) = delta_ij_loc(i_state,j,2) + sdress
enddo
enddo
end subroutine

110
plugins/DavidsonDressed/diagonalize_CI.irp.f
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@ -90,81 +90,31 @@ END_PROVIDER
allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
allocate (eigenvalues(N_det))
call lapack_diag(eigenvalues,eigenvectors, &
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)
do j=1,min(N_states,N_det)
do i=1,N_det
eigenvectors(i,j) = psi_coef(i,j)
enddo
endif
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))
deallocate(eigenvectors,eigenvalues)
endif
@ -192,19 +142,19 @@ BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
BEGIN_DOC
! Dressed H with Delta_ij
END_DOC
integer :: i, j,istate,ii,jj
do istate = 1,N_states
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,istate) = h_matrix_all_dets(i,j)
h_matrix_dressed(i,j,dressing_state) = h_matrix_all_dets(i,j)
enddo
enddo
i = dressed_column_idx(istate)
i = dressed_column_idx(dressing_state)
do j = 1, N_det
h_matrix_dressed(i,j,istate) += dressing_column_h(j,istate)
h_matrix_dressed(j,i,istate) += dressing_column_h(j,istate)
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,istate) -= dressing_column_h(i,istate)
h_matrix_dressed(i,i,dressing_state) -= dressing_column_h(i,dressing_state)
enddo
END_PROVIDER

2
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
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@ -513,7 +513,7 @@ END_PROVIDER
double precision :: norm_left, stato
integer, external :: pt2_find
pt2_weight(1) = psi_coef_generators(1,pt2_stoch_istate)**2
pt2_weight(1) = psi_coef_generators(1,pt2_stoch_istate)**2
pt2_cweight(1) = psi_coef_generators(1,pt2_stoch_istate)**2
do i=1,N_det_generators

1
plugins/Full_CI_ZMQ/selection.irp.f
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@ -5,7 +5,6 @@ BEGIN_PROVIDER [ integer, fragment_count ]
BEGIN_DOC
! Number of fragments for the deterministic part
END_DOC
! fragment_count = (elec_alpha_num-n_core_orb)*mo_tot_num
fragment_count = (elec_alpha_num-n_core_orb)**2
END_PROVIDER

0
plugins/MRCC_Utils/mrcc_general.irp.f → plugins/MRPT_Utils/set_as_holes_and_particles.irp.f
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14
plugins/Psiref_Utils/psi_ref_utils.irp.f
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@ -325,3 +325,17 @@ BEGIN_PROVIDER [double precision, ref_hamiltonian_matrix, (n_det_ref,n_det_ref)]
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, idx_non_ref_from_sorted, (N_det) ]
implicit none
integer :: i,inpsisor
idx_non_ref_from_sorted = 0
do i=1,N_det
inpsisor = psi_det_sorted_order(i)
if(inpsisor <= 0) stop "idx_non_ref_from_sorted"
idx_non_ref_from_sorted(inpsisor) = idx_non_ref_rev(i)
end do
END_PROVIDER

13
plugins/dress_zmq/alpha_factory.irp.f
View File

@ -20,19 +20,16 @@ subroutine alpha_callback(delta_ij_loc, i_generator, subset,iproc)
end subroutine
BEGIN_PROVIDER [ integer, psi_from_sorted, (N_det) ]
&BEGIN_PROVIDER [ integer, idx_non_ref_from_sorted, (N_det) ]
BEGIN_PROVIDER [ integer, psi_from_sorted, (N_det) ]
implicit none
integer :: i,inpsisor
idx_non_ref_from_sorted = 0
psi_from_sorted = 0
do i=1,N_det
psi_from_sorted(psi_det_sorted_order(i)) = i
inpsisor = psi_det_sorted_order(i)
if(inpsisor <= 0) stop "idx_non_ref_from_sorted"
idx_non_ref_from_sorted(inpsisor) = idx_non_ref_rev(i)
end do
END_PROVIDER
@ -41,7 +38,7 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
use bitmasks
implicit none
BEGIN_DOC
! WARNING /!\ : It is assumed that the generators and selectors are psi_det_sorted
! TODO
END_DOC
double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2)
@ -379,6 +376,7 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
call alpha_callback_mask(delta_ij_loc, sp, mask, bannedOrb, banned, indexes, indexes_end, abuf, siz, iproc)
!call dress_with_alpha_buffer(delta_ij_loc, minilist, interesting(0), abuf, n)
end if
enddo
if(s1 /= s2) monoBdo = .false.
@ -489,10 +487,7 @@ subroutine alpha_callback_mask(delta_ij_loc, sp, mask, bannedOrb, banned, indexe
!APPLY PART
if(st4 > 1) then
call apply_particles(mask, s1, i, s2, j, alpha, ok, N_int)
!if(.not. ok) stop "non existing alpha......"
!print *, "willcall", st4-1, size(labuf)
call dress_with_alpha_buffer(delta_ij_loc, labuf, det_minilist, st4-1, alpha, iproc)
!call dress_with_alpha_buffer(delta_ij_loc, abuf, siz, alpha, 1)
call dress_with_alpha_buffer(N_states, N_det, N_int, delta_ij_loc, labuf, det_minilist, st4-1, alpha, iproc)
end if
end do

76
plugins/dress_zmq/dress_general.irp.f
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@ -1,6 +1,6 @@
subroutine run(N_st,energy)
subroutine run_dressing(N_st,energy)
implicit none
integer, intent(in) :: N_st
@ -13,8 +13,6 @@ subroutine run(N_st,energy)
integer :: n_it_dress_max
double precision :: thresh_dress
double precision, allocatable :: lambda(:)
allocate (lambda(N_states))
thresh_dress = thresh_dressed_ci
n_it_dress_max = n_it_max_dressed_ci
@ -33,7 +31,6 @@ subroutine run(N_st,energy)
E_new = 0.d0
delta_E = 1.d0
iteration = 0
lambda = 1.d0
do while (delta_E > thresh_dress)
iteration += 1
print *, '==============================================='
@ -44,7 +41,7 @@ subroutine run(N_st,energy)
do i=1,N_st
call write_double(6,ci_energy_dressed(i),"Energy")
enddo
call diagonalize_ci_dressed(lambda)
call diagonalize_ci_dressed
E_new = dress_e0_denominator(1) !sum(ci_energy_dressed(1:N_states))
delta_E = (E_new - E_old)/dble(N_states)
@ -63,72 +60,3 @@ subroutine run(N_st,energy)
energy(1:N_st) = ci_energy_dressed(1:N_st)
end
subroutine print_cas_coefs
implicit none
integer :: i,j
print *, 'CAS'
print *, '==='
do i=1,N_det_cas
print *, (psi_cas_coef(i,j), j=1,N_states)
call debug_det(psi_cas(1,1,i),N_int)
enddo
call write_double(6,ci_energy(1),"Initial CI energy")
end
subroutine run_pt2(N_st,energy,pt2)
implicit none
integer :: i,j,k
integer, intent(in) :: N_st
double precision, intent(in) :: energy(N_st)
double precision :: pt2(N_st)
double precision :: norm_pert(N_st),H_pert_diag(N_st)
pt2 = 0d0
print*,'Last iteration only to compute the PT2'
N_det_generators = N_det_cas
N_det_selectors = N_det_non_ref
do i=1,N_det_generators
do k=1,N_int
psi_det_generators(k,1,i) = psi_ref(k,1,i)
psi_det_generators(k,2,i) = psi_ref(k,2,i)
enddo
do k=1,N_st
psi_coef_generators(i,k) = psi_ref_coef(i,k)
enddo
enddo
do i=1,N_det
do k=1,N_int
psi_selectors(k,1,i) = psi_det_sorted(k,1,i)
psi_selectors(k,2,i) = psi_det_sorted(k,2,i)
enddo
do k=1,N_st
psi_selectors_coef(i,k) = psi_coef_sorted(i,k)
enddo
enddo
SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized
call H_apply_mrcepa_PT2(pt2, norm_pert, H_pert_diag, N_st)
! call ezfio_set_full_ci_energy_pt2(energy+pt2)
print *, 'Final step'
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'PT2 = ', pt2
print *, 'E = ', energy
print *, 'E+PT2 = ', energy+pt2
print *, '-----'
! call ezfio_set_dress_zmq_energy_pt2(energy(1)+pt2(1))
end

247
plugins/dress_zmq/dress_stoch_routines.irp.f
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@ -13,7 +13,7 @@ subroutine ZMQ_dress(E, dress, delta, delta_s2, relative_error)
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
integer, external :: omp_get_thread_num
double precision, intent(in) :: relative_error, E
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)
@ -23,93 +23,99 @@ subroutine ZMQ_dress(E, dress, delta, delta_s2, relative_error)
double precision, external :: omp_get_wtime
double precision :: time
double precision :: w(N_states)
integer, external :: add_task_to_taskserver
integer, external :: add_task_to_taskserver
double precision :: state_average_weight_save(N_states)
provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral dress_weight psi_selectors
state_average_weight_save(:) = state_average_weight(:)
do dress_stoch_istate=1,N_states
SOFT_TOUCH dress_stoch_istate
state_average_weight(:) = 0.d0
state_average_weight(dress_stoch_istate) = 1.d0
TOUCH state_average_weight
!!!!!!!!!!!!!!! demander a TOTO !!!!!!!
w(:) = 0.d0
w(dress_stoch_istate) = 1.d0
!call update_psi_average_norm_contrib(w)
provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral dress_weight psi_selectors
print *, '========== ================= ================= ================='
print *, ' Samples Energy Stat. Error Seconds '
print *, '========== ================= ================= ================='
print *, '========== ================= ================= ================='
print *, ' Samples Energy Stat. Error Seconds '
print *, '========== ================= ================= ================='
call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull, 'dress')
integer, external :: zmq_put_psi
integer, external :: zmq_put_N_det_generators
integer, external :: zmq_put_N_det_selectors
integer, external :: zmq_put_dvector
integer, external :: zmq_set_running
if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
stop 'Unable to put psi on ZMQ server'
endif
if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then
stop 'Unable to put N_det_generators on ZMQ server'
endif
if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then
stop 'Unable to put N_det_selectors on ZMQ server'
endif
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',dress_e0_denominator,size(dress_e0_denominator)) == -1) then
stop 'Unable to put energy on ZMQ server'
endif
call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull, 'dress')
integer, external :: zmq_put_psi
integer, external :: zmq_put_N_det_generators
integer, external :: zmq_put_N_det_selectors
integer, external :: zmq_put_dvector
integer, external :: zmq_set_running
if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
stop 'Unable to put psi on ZMQ server'
endif
if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then
stop 'Unable to put N_det_generators on ZMQ server'
endif
if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then
stop 'Unable to put N_det_selectors on ZMQ server'
endif
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',dress_e0_denominator,size(dress_e0_denominator)) == -1) then
stop 'Unable to put energy on ZMQ server'
endif
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
integer :: ipos
ipos=1
do i=1,N_dress_jobs
if(dress_jobs(i) > fragment_first) then
write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') 0, dress_jobs(i)
ipos += 20
if (ipos > 63980) then
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
stop 'Unable to add task to task server'
endif
ipos=1
endif
else
do j=1,fragment_count
write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, dress_jobs(i)
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
integer :: ipos
ipos=1
do i=1,N_dress_jobs
if(dress_jobs(i) > fragment_first) then
write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') 0, dress_jobs(i)
ipos += 20
if (ipos > 63980) then
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
stop 'Unable to add task to task server'
endif
ipos=1
endif
end do
end if
end do
if (ipos > 1) then
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
stop 'Unable to add task to task server'
endif
endif
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
print *, irp_here, ': Failed in zmq_set_running'
else
do j=1,fragment_count
write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, dress_jobs(i)
ipos += 20
if (ipos > 63980) then
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
stop 'Unable to add task to task server'
endif
ipos=1
endif
end do
end if
end do
if (ipos > 1) then
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
stop 'Unable to add task to task server'
endif
endif
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
print *, irp_here, ': Failed in zmq_set_running'
endif
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc+1) &
!$OMP PRIVATE(i)
i = omp_get_thread_num()
if (i==0) then
call dress_collector(zmq_socket_pull,E, relative_error, delta, delta_s2, dress)
else
call dress_slave_inproc(i)
endif
!$OMP END PARALLEL
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'dress')
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc+1) &
!$OMP PRIVATE(i)
i = omp_get_thread_num()
if (i==0) then
call dress_collector(zmq_socket_pull,E, relative_error, delta, delta_s2, dress,&
dress_stoch_istate)
else
call dress_slave_inproc(i)
endif
!$OMP END PARALLEL
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'dress')
print *, '========== ================= ================= ================='
enddo
FREE dress_stoch_istate
state_average_weight(:) = state_average_weight_save(:)
TOUCH state_average_weight
print *, '========== ================= ================= ================='
end subroutine
@ -122,7 +128,7 @@ end
subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, dress)
subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, dress, istate)
use f77_zmq
use bitmasks
implicit none
@ -130,8 +136,9 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
integer, intent(in) :: istate
double precision, intent(in) :: relative_error, E
double precision, intent(in) :: relative_error, E(N_states)
double precision, intent(out) :: dress(N_states)
double precision, allocatable :: cp(:,:,:,:)
@ -197,9 +204,9 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
!!!!! A VERIFIER !!!!!
do i_state=1,N_states
do i=1, N_det
dress_mwen(i_state) += delta_loc(i_state, i, 1) * psi_coef(i, i_state)
end do
do i=1, N_det
dress_mwen(i_state) += delta_loc(i_state, i, 1) * psi_coef(i, i_state)
end do
end do
dress_detail(:, ind) += dress_mwen(:)
@ -210,12 +217,8 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
integer :: toothMwen
logical :: fracted
fac = cps(ind, j) / cps_N(j) * dress_weight_inv(ind) * comb_step
do k=1,N_det
do i_state=1,N_states
cp(i_state,k,j,1) += delta_loc(i_state,k,1) * fac
cp(i_state,k,j,2) += delta_loc(i_state,k,2) * fac
end do
end do
cp(1:N_states,1:N_det,j,1) += delta_loc(1:N_states,1:N_det,1) * fac
cp(1:N_states,1:N_det,j,2) += delta_loc(1:N_states,1:N_det,2) * fac
end if
end do
toothMwen = tooth_of_det(ind)
@ -223,13 +226,13 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
if(fracted) fracted = (ind == first_det_of_teeth(toothMwen))
if(fracted) then
delta_det(:,:,toothMwen-1, 1) += delta_loc(:,:,1) * (1d0-fractage(toothMwen))
delta_det(:,:,toothMwen-1, 2) += delta_loc(:,:,2) * (1d0-fractage(toothMwen))
delta_det(:,:,toothMwen, 1) += delta_loc(:,:,1) * (fractage(toothMwen))
delta_det(:,:,toothMwen, 2) += delta_loc(:,:,2) * (fractage(toothMwen))
delta_det(1:N_states,1:N_det,toothMwen-1, 1) = delta_det(1:N_states,1:N_det,toothMwen-1, 1) + delta_loc(1:N_states,1:N_det,1) * (1d0-fractage(toothMwen))
delta_det(1:N_states,1:N_det,toothMwen-1, 2) = delta_det(1:N_states,1:N_det,toothMwen-1, 2) + delta_loc(1:N_states,1:N_det,2) * (1d0-fractage(toothMwen))
delta_det(1:N_states,1:N_det,toothMwen , 1) = delta_det(1:N_states,1:N_det,toothMwen , 1) + delta_loc(1:N_states,1:N_det,1) * (fractage(toothMwen))
delta_det(1:N_states,1:N_det,toothMwen , 2) = delta_det(1:N_states,1:N_det,toothMwen , 2) + delta_loc(1:N_states,1:N_det,2) * (fractage(toothMwen))
else
delta_det(:,:,toothMwen, 1) += delta_loc(:,:,1)
delta_det(:,:,toothMwen, 2) += delta_loc(:,:,2)
delta_det(1:N_states,1:N_det,toothMwen , 1) = delta_det(1:N_states,1:N_det,toothMwen , 1) + delta_loc(1:N_states,1:N_det,1)
delta_det(1:N_states,1:N_det,toothMwen , 2) = delta_det(1:N_states,1:N_det,toothMwen , 2) + delta_loc(1:N_states,1:N_det,2)
end if
parts_to_get(ind) -= 1
@ -265,25 +268,24 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
double precision :: su, su2, eqt, avg, E0, val
integer, external :: zmq_abort
su = 0d0
su = 0d0
su2 = 0d0
do i=1, int(cps_N(cur_cp))
call get_comb_val(comb(i), dress_detail, cur_cp, val)
su += val
su2 += val**2
call get_comb_val(comb(i), dress_detail, cur_cp, val, istate)
su += val
su2 += val*val
end do
avg = su / cps_N(cur_cp)
eqt = dsqrt( ((su2 / cps_N(cur_cp)) - avg**2) / cps_N(cur_cp) )
E0 = sum(dress_detail(1, :first_det_of_teeth(cp_first_tooth(cur_cp))-1))
eqt = dsqrt( ((su2 / cps_N(cur_cp)) - avg*avg) / cps_N(cur_cp) )
E0 = sum(dress_detail(istate, :first_det_of_teeth(cp_first_tooth(cur_cp))-1))
if(cp_first_tooth(cur_cp) <= comb_teeth) then
E0 = E0 + dress_detail(1, first_det_of_teeth(cp_first_tooth(cur_cp))) * (1d0-fractage(cp_first_tooth(cur_cp)))
E0 = E0 + dress_detail(istate, first_det_of_teeth(cp_first_tooth(cur_cp))) * (1d0-fractage(cp_first_tooth(cur_cp)))
end if
call wall_time(time)
if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 30) .or. total_computed == N_det_generators) then
if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 5) .or. total_computed == N_det_generators) then
! Termination
!print '(G10.3, 2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
! print *, "GREPME", cur_cp, E+E0+avg, eqt, time-time0, total_computed
print '(2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', avg+E(istate)+E0, eqt, time-time0, ''
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
call sleep(1)
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
@ -293,31 +295,30 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
else
if (cur_cp > old_cur_cp) then
old_cur_cp = cur_cp
! print *, "GREPME", cur_cp, E+E0+avg, eqt, time-time0, total_computed
!print '(G10.3, 2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
print '(2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', avg+E(istate)+E0, eqt, time-time0, ''
endif
endif
end if
end do pullLoop
if(total_computed == N_det_generators) then
delta = 0d0
delta_s2 = 0d0
delta (1:N_states,1:N_det) = 0d0
delta_s2(1:N_states,1:N_det) = 0d0
do i=comb_teeth+1,0,-1
delta += delta_det(:,:,i,1)
delta_s2 += delta_det(:,:,i,2)
delta (1:N_states,1:N_det) = delta (1:N_states,1:N_det) + delta_det(1:N_states,1:N_det,i,1)
delta_s2(1:N_states,1:N_det) = delta_s2(1:N_states,1:N_det) + delta_det(1:N_states,1:N_det,i,2)
end do
else
delta = cp(:,:,cur_cp,1)
delta_s2 = cp(:,:,cur_cp,2)
delta (1:N_states,1:N_det) = cp(1:N_states,1:N_det,cur_cp,1)
delta_s2(1:N_states,1:N_det) = cp(1:N_states,1:N_det,cur_cp,2)
do i=cp_first_tooth(cur_cp)-1,0,-1
delta += delta_det(:,:,i,1)
delta_s2 += delta_det(:,:,i,2)
delta (1:N_states,1:N_det) = delta (1:N_states,1:N_det) + delta_det(1:N_states,1:N_det,i,1)
delta_s2(1:N_states,1:N_det) = delta_s2(1:N_states,1:N_det) + delta_det(1:N_states,1:N_det,i,2)
end do
end if
dress(1) = E
dress(istate) = E(istate)+E0
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
end subroutine
@ -353,10 +354,14 @@ end function
&BEGIN_PROVIDER [ integer, comb_teeth ]
&BEGIN_PROVIDER [ integer, N_cps_max ]
implicit none
comb_teeth = 16
N_cps_max = 32
BEGIN_DOC
! N_cps_max : max number of checkpoints
!
! gen_per_cp : number of generators per checkpoint
END_DOC
comb_teeth = 64
N_cps_max = 64
gen_per_cp = (N_det_generators / N_cps_max) + 1
N_cps_max += 1
END_PROVIDER
@ -457,9 +462,9 @@ END_PROVIDER
END_PROVIDER
subroutine get_comb_val(stato, detail, cur_cp, val)
subroutine get_comb_val(stato, detail, cur_cp, val, istate)
implicit none
integer, intent(in) :: cur_cp
integer, intent(in) :: cur_cp, istate
integer :: first
double precision, intent(in) :: stato, detail(N_states, N_det_generators)
double precision, intent(out) :: val
@ -475,9 +480,9 @@ subroutine get_comb_val(stato, detail, cur_cp, val)
!DIR$ FORCEINLINE
k = dress_find(curs, dress_cweight,size(dress_cweight), first_det_of_teeth(j), first_det_of_teeth(j+1))
if(k == first_det_of_teeth(first)) then
val += detail(1, k) * dress_weight_inv(k) * comb_step * fractage(first)
val += detail(istate, k) * dress_weight_inv(k) * comb_step * fractage(first)
else
val += detail(1, k) * dress_weight_inv(k) * comb_step
val += detail(istate, k) * dress_weight_inv(k) * comb_step
end if
curs -= comb_step
@ -528,10 +533,10 @@ subroutine add_comb(com, computed, cp, N, tbc)
end subroutine
BEGIN_PROVIDER [ integer, dress_stoch_istate ]
implicit none
dress_stoch_istate = 1
END_PROVIDER
BEGIN_PROVIDER [ integer, dress_stoch_istate ]
implicit none
dress_stoch_istate = 1
END_PROVIDER
BEGIN_PROVIDER [ double precision, dress_weight, (N_det_generators) ]
@ -548,7 +553,7 @@ end subroutine
double precision :: norm_left, stato
integer, external :: dress_find
dress_weight(1) = psi_coef_generators(1,dress_stoch_istate)**2
dress_weight(1) = psi_coef_generators(1,dress_stoch_istate)**2
dress_cweight(1) = psi_coef_generators(1,dress_stoch_istate)**2
do i=1,N_det_generators
@ -575,8 +580,8 @@ end subroutine
comb_step = 1d0/dfloat(comb_teeth)
first_det_of_comb = 1
do i=1,N_det_generators
if(dress_weight(i)/norm_left < .25d0*comb_step) then
do i=1,min(100,N_det_generators)
if(dress_weight(i)/norm_left < comb_step) then
first_det_of_comb = i
exit
end if

5
plugins/dress_zmq/dress_zmq_routines.irp.f
View File

@ -15,10 +15,7 @@ subroutine dress_zmq()
enddo
SOFT_TOUCH psi_coef
endif
call run(N_states,energy)
if(do_pt2)then
call run_pt2(N_states,energy)
endif
call run_dressing(N_states,energy)
deallocate(energy)
end

42
plugins/dress_zmq/dressing.irp.f
View File

@ -5,9 +5,9 @@ BEGIN_PROVIDER [ integer, N_dress_teeth ]
N_dress_teeth = 10
END_PROVIDER
BEGIN_PROVIDER [ double precision, dress_norm_acc, (0:N_det_non_ref, N_states) ]
&BEGIN_PROVIDER [ double precision, dress_norm, (0:N_det_non_ref, N_states) ]
&BEGIN_PROVIDER [ double precision, dress_teeth_size, (0:N_det_non_ref, N_states) ]
BEGIN_PROVIDER [ double precision, dress_norm_acc, (0:N_det, N_states) ]
&BEGIN_PROVIDER [ double precision, dress_norm, (0:N_det, N_states) ]
&BEGIN_PROVIDER [ double precision, dress_teeth_size, (0:N_det, N_states) ]
&BEGIN_PROVIDER [ integer, dress_teeth, (0:N_dress_teeth+1, N_states) ]
implicit none
integer :: i, j, st, nt
@ -43,11 +43,11 @@ BEGIN_PROVIDER [ double precision, dress_norm_acc, (0:N_det_non_ref, N_states) ]
end if
end do
if(nt > N_dress_teeth+1) then
print *, "foireouse dress_teeth", nt, dress_teeth(nt,st), N_det_non_ref
print *, "foireouse dress_teeth", nt, dress_teeth(nt,st), N_det
stop
end if
dress_teeth(N_dress_teeth+1,st) = N_det_non_ref+1
dress_teeth(N_dress_teeth+1,st) = N_det+1
norm_loc = 0d0
do i=N_dress_teeth, 0, -1
dress_teeth_size(i,st) = dress_norm_acc(dress_teeth(i+1,st)-1,st) - dress_norm_acc(dress_teeth(i,st)-1, st)
@ -64,39 +64,37 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det,2) ]
BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det,2) ]
use bitmasks
implicit none
integer :: i,j,k
double precision, allocatable :: dress(:), del(:,:), del_s2(:,:)
double precision :: E_CI_before, relative_error
double precision, save :: errr = 0d0
double precision :: E_CI_before(N_states), relative_error
! double precision, save :: errr = 0d0
allocate(dress(N_states), del(N_states, N_det), del_s2(N_states, N_det))
delta_ij = 0d0
E_CI_before = dress_E0_denominator(1) + nuclear_repulsion
E_CI_before(:) = dress_E0_denominator(:) + nuclear_repulsion
threshold_selectors = 1.d0
threshold_generators = 1d0
if(errr /= 0d0) then
errr = errr / 2d0
else
errr = 1d-4
end if
relative_error = errr * 0d0
print *, "RELATIVE ERROR", relative_error
call ZMQ_dress(E_CI_before, dress, del, del_s2, abs(relative_error))
! if(errr /= 0d0) then
! errr = errr / 2d0
! else
! errr = 1d-4
! end if
relative_error = 1.d-3
call write_double(6,relative_error,"Convergence of the stochastic algorithm")
call ZMQ_dress(E_CI_before, dress, del, del_s2, abs(relative_error))
delta_ij(:,:,1) = del(:,:)
!delta_ij_s2(:,:,1) = del_s2(:,:)
delta_ij(:,:,2) = del_s2(:,:)
!do i=N_det,1,-1
! delta_ii(dress_stoch_istate,1) -= delta_ij(dress_stoch_istate, i, 1) / psi_ref_coef(1,dress_stoch_istate) * psi_coef(i, dress_stoch_istate)
! delta_ii_s2(dress_stoch_istate,1) -= delta_ij_s2(dress_stoch_istate, i, 1) / psi_ref_coef(1,dress_stoch_istate) * psi_coef(i, dress_stoch_istate)
!end do
deallocate(dress, del, del_s2)
END_PROVIDER

21
plugins/dress_zmq/dressing_vector.irp.f
View File

@ -5,25 +5,28 @@
BEGIN_DOC
! Null dressing vectors
END_DOC
dressing_column_h(:,:) = 0.d0
dressing_column_s(:,:) = 0.d0
integer :: i,ii,k,j,jj, l
integer :: i,ii,k,j, l
double precision :: f, tmp
double precision, external :: u_dot_v
dressing_column_h(:,:) = 0.d0
dressing_column_s(:,:) = 0.d0
do k=1,N_states
l = dressed_column_idx(k)
f = 1.d0/psi_coef(l,k)
do jj = 1, n_det
j = jj !idx_non_ref(jj)
dressing_column_h(j,k) = delta_ij (k,jj,1) * f
dressing_column_s(j,k) = delta_ij (k,jj,2) * f!delta_ij_s2(k,jj)
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
enddo
tmp = u_dot_v(dressing_column_h(1,k), psi_coef(1,k), N_det)
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)
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

8
plugins/dress_zmq/energy.irp.f
View File

@ -11,10 +11,12 @@ BEGIN_PROVIDER [ double precision, dress_E0_denominator, (N_states) ]
BEGIN_DOC
! E0 in the denominator of the dress
END_DOC
integer :: i
if (initialize_dress_E0_denominator) then
dress_E0_denominator(1:N_states) = psi_energy(1:N_states)
! dress_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
! dress_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
call u_0_H_u_0(dress_E0_denominator,psi_coef,N_det,psi_det,N_int,N_states,size(psi_coef,1))
do i=N_det+1,N_states
dress_E0_denominator(i) = 0.d0
enddo
call write_double(6,dress_E0_denominator(1)+nuclear_repulsion, 'dress Energy denominator')
else
dress_E0_denominator = -huge(1.d0)

10
plugins/dress_zmq/run_dress_slave.irp.f
View File

@ -46,7 +46,7 @@ subroutine run_dress_slave(thread,iproc,energy)
return
end if
do i=1,N_states
div(i) = psi_ref_coef(dressed_column_idx(i), i)
div(i) = psi_coef(dressed_column_idx(i), i)
end do
do
call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
@ -56,14 +56,6 @@ subroutine run_dress_slave(thread,iproc,energy)
delta_ij_loc = 0d0
call alpha_callback(delta_ij_loc, i_generator, subset, iproc)
!!! SET DRESSING COLUMN?
!do i=1,N_det
! do i_state=1,N_states
! delta_ij_loc(i_state,i,1) = delta_ij_loc(i_state,i,1) / div(i_state)
! delta_ij_loc(i_state,i,2) = delta_ij_loc(i_state,i,2) / div(i_state)
! end do
!end do
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
call push_dress_results(zmq_socket_push, i_generator, delta_ij_loc, task_id)
else

2
plugins/mrcc_sto/mrcc_sto.irp.f
View File

@ -16,7 +16,7 @@ end
&BEGIN_PROVIDER [ integer, excs_ , (0:2,2,2,N_det,Nproc) ]
&BEGIN_PROVIDER [ double precision, phases_, (N_det, Nproc) ]
BEGIN_DOC
! temporay arrays for dress_with_alpha_buffer. Avoids realocation.
! temporay arrays for dress_with_alpha_buffer. Avoids reallocation.
END_DOC
END_PROVIDER

7
src/Davidson/u0Hu0.irp.f
View File

@ -483,8 +483,11 @@ subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
call H_S2_u_0_nstates_zmq(v_0,s_0,u_1,N_states_diag,sze)
deallocate(u_1)
else
allocate (v_0(sze,N_st),s_0(sze,N_st))
call H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze)
allocate (v_0(n,N_st),s_0(n,N_st),u_1(n,N_st))
u_1(1:n,:) = u_0(1:n,:)
call H_S2_u_0_nstates_openmp(v_0,s_0,u_1,N_st,n)
u_0(1:n,:) = u_1(1:n,:)
deallocate(u_1)
endif
double precision :: norm
do i=1,N_st