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Working on mrcc

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This commit is contained in:
Anthony Scemama 2018-09-28 09:09:27 +02:00
parent 67b300b5dd
commit 5d6729e927
7 changed files with 117 additions and 66 deletions
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8
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
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@ -275,6 +275,8 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error)
integer, allocatable :: f(:)
logical, allocatable :: d(:)
logical :: do_exit
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
allocate(task_id(pt2_n_tasks_max), index(pt2_n_tasks_max), f(N_det_generators))
@ -296,6 +298,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error)
more = 1
time0 = omp_get_wtime()
do_exit = .false.
do while (n <= N_det_generators)
if(f(pt2_J(n)) == 0) then
d(pt2_J(n)) = .true.
@ -328,6 +331,9 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error)
S2(p) += x**2
end do
avg = E0 + S(t) / dble(c)
if ((avg /= 0.d0) .or. (n == N_det_generators) ) then
do_exit = .true.
endif
pt2(pt2_stoch_istate) = avg
! 1/(N-1.5) : see Brugger, The American Statistician (23) 4 p. 32 (1969)
if(c > 2) then
@ -336,7 +342,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error)
error(pt2_stoch_istate) = eqt
if(mod(c,10)==0 .or. n==N_det_generators) then
print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', c, avg+E, eqt, time-time0, ''
if( dabs(error(pt2_stoch_istate) / pt2(pt2_stoch_istate)) < relative_error) then
if(do_exit .and. (dabs(error(pt2_stoch_istate)) / (1.d-20 + dabs(pt2(pt2_stoch_istate)) ) <= relative_error)) then
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
call sleep(10)
if (zmq_abort(zmq_to_qp_run_socket) == -1) then

1
plugins/dress_zmq/alpha_factory.irp.f
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@ -95,6 +95,7 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
allocate (indices(N_det), &
exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
PROVIDE psi_det_sorted_gen_order
!PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
!PROVIDE psi_bilinear_matrix_rows psi_det_sorted_gen_order psi_bilinear_matrix_order
!PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns

16
plugins/dress_zmq/dress_stoch_routines.irp.f
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@ -25,7 +25,7 @@ END_PROVIDER
enddo
if(N_det_generators < 1024) then
if(N_det_generators < 128) then
pt2_minDetInFirstTeeth = 1
pt2_N_teeth = 1
else
@ -485,13 +485,13 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
double precision, external :: omp_get_wtime
integer, allocatable :: dot_f(:)
integer, external :: zmq_delete_tasks, dress_find_sample
logical :: found
logical :: do_exit
integer :: worker_id
worker_id=1
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
found = .false.
do_exit = .false.
delta = 0d0
delta_s2 = 0d0
allocate(task_id(pt2_n_tasks_max))
@ -513,7 +513,7 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
time0 = -1d0 ! omp_get_wtime()
more = 1
do while (.not. found)
do
if(dot_f(m) == 0) then
E0 = 0
do i=dress_dot_n_0(m),1,-1
@ -532,6 +532,9 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
end do
t = dress_dot_t(m)
avg = E0 + S(t) / dble(c)
if ((avg /= 0.d0) .or. (m == dress_N_cp) ) then
do_exit = .true.
endif
if (c > 2) then
eqt = dabs((S2(t) / c) - (S(t)/c)**2)
error = sqrt(eqt / (dble(c)-1.5d0))
@ -543,12 +546,11 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
error =1.d0
endif
m += 1
! /!\ avg == 0.d0 needs to be handled here
if(dabs(error / avg) <= relative_error) then
if(do_exit .and. (dabs(error) / (1.d-20 + dabs(avg) ) <= relative_error)) then
integer, external :: zmq_put_dvector
integer, external :: zmq_put_int
i= zmq_put_int(zmq_to_qp_run_socket, worker_id, 'ending', (m-1))
found = .true.
exit
end if
else
do

73
plugins/mrcc/mrcc.irp.f
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@ -10,7 +10,80 @@ program shifted_bk
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
PROVIDE psi_bilinear_matrix_transp_order
read_wf = .True.
SOFT_TOUCH read_wf
call set_generators_bitmasks_as_holes_and_particles
if (.True.) then
integer :: i,j
do j=1,N_states
do i=1,N_det
psi_coef(i,j) = CI_eigenvectors(i,j)
enddo
enddo
TOUCH psi_coef
endif
call dress_zmq()
if (.true.) then
call ezfio_set_mrcc_energy(ci_energy_dressed(1))
endif
if (do_pt2) then
call run_pt2(N_states, ci_energy_dressed)
endif
end
subroutine run_pt2(N_st,energy)
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
!if(lambda_mrcc_pt2(0) == 0) return
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_mrcc_energy_pt2(energy(1)+pt2(1))
end

31
plugins/mrcc/mrcc_routines.irp.f
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@ -8,12 +8,12 @@ subroutine generator_start(i_gen, iproc, interesting)
logical, external :: deteq
PROVIDE dij
interesting = .true.
do i=1,N_det_ref
if(deteq(psi_det_generators(1,1,i_gen), psi_ref(1,1,i), N_int)) then
interesting = .false.
exit
end if
end do
! do i=1,N_det_ref
! if(deteq(psi_det_generators(1,1,i_gen), psi_ref(1,1,i), N_int)) then
! interesting = .false.
! exit
! end if
! end do
end subroutine
BEGIN_PROVIDER [ double precision, hij_cache_, (N_det,Nproc) ]
@ -65,6 +65,11 @@ subroutine dress_with_alpha_buffer(Nstates, Ndet,Nint,delta_ij_loc, i_gen, minil
double precision :: phase, phase2
integer :: degree, exc(0:2,2,2)
integer(8), save :: diamond = 0
! call dress_with_alpha_buffer_old(Nstates, Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
! return
if(n_minilist == 1) return
!check if not linked to reference
do i=1,n_minilist
@ -200,7 +205,7 @@ subroutine dress_with_alpha_buffer_neu(Nstates,Ndet,Nint,delta_ij_loc, i_gen, mi
end do
!diamond found
diamond += 1
if(mod(diamond,10000) == 1) print *, "diam", diamond
! if(mod(diamond,10000) == 1) print *, "diam", diamond
call get_excitation(psi_ref(1,1,i_I),det_minilist(1,1,j),exc,degree,phase,Nint)
call get_excitation(alpha,det_minilist(1,1,i),exc,degree,phase2,Nint)
@ -361,13 +366,11 @@ subroutine dress_with_alpha_buffer_old(Nstates,Ndet,Nint,delta_ij_loc, i_gen, mi
if (perturbative_triples.and. (degree2 == 1) ) then
if(sum(popcnt(tmp_det(:,1))) /= elec_alpha_num) stop "STOP 1"
if(sum(popcnt(tmp_det(:,2))) /= elec_beta_num) stop "STOP 2"
if(sum(popcnt(tmp_det(:,1))) /= elec_alpha_num) stop "STOP 3"
if(sum(popcnt(tmp_det(:,2))) /= elec_beta_num) stop "STOP 4"
call i_h_j(psi_ref(1,1,i_I),tmp_det,Nint,hka)
if (ok) then
call i_h_j(psi_ref(1,1,i_I),tmp_det,Nint,hka)
else
hka = 0.d0
endif
hka = hij_cache_(k_sd,iproc) - hka
if (dabs(hka) > 1.d-12) then
call get_delta_e_dyall_general_mp(psi_ref(1,1,i_I),alpha,Delta_E_inv)

6
plugins/mrcepa0/dressing.irp.f
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@ -1228,7 +1228,11 @@ subroutine get_cc_coef(tq,c_alpha)
endif
if (perturbative_triples.and. (degree2 == 1) ) then
call i_h_j(psi_ref(1,1,i_I),tmp_det,N_int,hka)
if (ok) then
call i_h_j(psi_ref(1,1,i_I),tmp_det,N_int,hka)
else
hka = 0.d0
endif
call i_h_j(tq,psi_non_ref(1,1,k_sd),N_int,hla)
hka = hla - hka
if (dabs(hka) > 1.d-12) then

48
tests/bats/mrcepa0.bats
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@ -5,7 +5,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
#=== H2O
@test "MRCC-lambda H2O cc-pVDZ" {
INPUT=h2o.ezfio
EXE=mrcc_zmq
EXE=mrcc
test_exe $EXE || skip
qp_edit -c $INPUT
ezfio set_file $INPUT
@ -17,7 +17,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 n_it_max_dressed_ci 3
cp -r $INPUT TMP ; qp_run $EXE TMP
ezfio set_file TMP
energy="$(ezfio get mrcepa0 energy_pt2)"
energy="$(ezfio get mrcc energy)"
rm -rf TMP
eq $energy -76.2382975461183 1.e-4
}
@ -25,7 +25,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
@test "MRCC H2O cc-pVDZ" {
INPUT=h2o.ezfio
EXE=mrcc_zmq
EXE=mrcc
test_exe $EXE || skip
qp_edit -c $INPUT
ezfio set_file $INPUT
@ -37,14 +37,14 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 n_it_max_dressed_ci 3
cp -r $INPUT TMP ; qp_run $EXE TMP
ezfio set_file TMP
energy="$(ezfio get mrcepa0 energy_pt2)"
energy="$(ezfio get mrcc energy)"
rm -rf TMP
eq $energy -76.2382468380776 1.e-4
}
#@test "MRCC-stoch H2O cc-pVDZ" {
# INPUT=h2o.ezfio
# EXE=mrcc_zmq
# EXE=mrcc
# test_exe $EXE || skip
# qp_edit -c $INPUT
# ezfio set_file $INPUT
@ -60,41 +60,3 @@ source $QP_ROOT/tests/bats/common.bats.sh
# eq $energy -76.2379517543157 1.e-4
#}
@test "MRSC2 H2O cc-pVDZ" {
INPUT=h2o.ezfio
EXE=mrsc2
test_exe $EXE || skip
qp_edit -c $INPUT
ezfio set_file $INPUT
ezfio set determinants threshold_generators 1.
ezfio set determinants threshold_selectors 1.
ezfio set determinants read_wf True
ezfio set mrcepa0 lambda_type 1
ezfio set mrcepa0 n_it_max_dressed_ci 3
ezfio set mrcepa0 perturbative_triples 0
cp -r $INPUT TMP ; qp_run $EXE TMP
ezfio set_file TMP
energy="$(ezfio get mrcepa0 energy_pt2)"
rm -rf TMP
eq $energy -76.2358860928235 3.e-4
}
@test "MRCEPA0 H2O cc-pVDZ" {
INPUT=h2o.ezfio
EXE=mrcepa0
test_exe $EXE || skip
qp_edit -c $INPUT
ezfio set_file $INPUT
ezfio set determinants threshold_generators 1.
ezfio set determinants threshold_selectors 1.
ezfio set determinants read_wf True
ezfio set mrcepa0 perturbative_triples 0
ezfio set mrcepa0 lambda_type 1
ezfio set mrcepa0 n_it_max_dressed_ci 3
cp -r $INPUT TMP ; qp_run $EXE TMP
ezfio set_file TMP
energy="$(ezfio get mrcepa0 energy_pt2)"
rm -rf TMP
eq $energy -76.2412031502384 2.e-4
}