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Removed do_pt2_end for do_pt2

This commit is contained in:
Anthony Scemama 2017-06-26 19:12:44 +02:00
parent 17dd70e86d
commit 45cafb9000
9 changed files with 140 additions and 369 deletions
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16
plugins/Full_CI/H_apply.irp.f
View File

@ -4,24 +4,13 @@ from generate_h_apply import *
s = H_apply("FCI")
s.set_selection_pt2("epstein_nesbet_2x2")
#s.unset_openmp()
s.unset_skip()
print s
s = H_apply("FCI_PT2")
s.set_perturbation("epstein_nesbet_2x2")
s.unset_openmp()
print s
s = H_apply("FCI_PT2_new")
s.set_perturbation("decontracted")
s.unset_openmp()
print s
s = H_apply("FCI_no_skip")
s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip()
#s.unset_openmp()
s.unset_openmp()
print s
s = H_apply("FCI_no_selection")
@ -31,6 +20,7 @@ print s
s = H_apply("FCI_mono")
s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip()
s.unset_double_excitations()
s.unset_openmp()
print s

2
plugins/Full_CI/full_ci.irp.f
View File

@ -95,7 +95,7 @@ program full_ci
N_det = min(N_det_max,N_det)
touch N_det psi_det psi_coef
call diagonalize_CI
if(do_pt2_end)then
if(do_pt2)then
print*,'Last iteration only to compute the PT2'
threshold_generators = threshold_generators_pt2
threshold_selectors = threshold_selectors_pt2

94
plugins/Full_CI/full_ci_no_skip.irp.f
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@ -1,94 +0,0 @@
program full_ci
implicit none
integer :: i,k
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
integer :: N_st, degree
N_st = N_states
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
character*(64) :: perturbation
pt2 = 1.d0
diag_algorithm = "Lapack"
if (N_det > N_det_max) then
call diagonalize_CI
call save_wavefunction
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = N_det_max
soft_touch N_det psi_det psi_coef
call diagonalize_CI
call save_wavefunction
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'PT2 = ', pt2
print *, 'E = ', CI_energy
print *, 'E+PT2 = ', CI_energy+pt2
print *, '-----'
endif
double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
double precision :: E_CI_before(N_states)
if(read_wf)then
call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array)
h = diag_H_mat_elem(psi_det(1,1,N_det),N_int)
selection_criterion = dabs(psi_coef(N_det,1) * (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0
soft_touch selection_criterion
endif
integer :: n_det_before
print*,'Beginning the selection ...'
E_CI_before = CI_energy
do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
n_det_before = N_det
call H_apply_FCI_no_skip(pt2, norm_pert, H_pert_diag, N_st)
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted
if (N_det > N_det_max) then
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = N_det_max
soft_touch N_det psi_det psi_coef
endif
call diagonalize_CI
call save_wavefunction
if(n_det_before == N_det)then
selection_criterion = selection_criterion * 0.5d0
endif
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'PT2 = ', pt2
print *, 'E = ', CI_energy
print *, 'E+PT2 = ', E_CI_before+pt2
print *, '-----'
E_CI_before = CI_energy
call ezfio_set_full_ci_energy(CI_energy)
enddo
N_det = min(N_det_max,N_det)
touch N_det psi_det psi_coef
call diagonalize_CI
if(do_pt2_end)then
print*,'Last iteration only to compute the PT2'
threshold_generators = threshold_generators_pt2
threshold_selectors = threshold_selectors_pt2
SOFT_TOUCH threshold_generators threshold_selectors
! print*,'The thres'
call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)
print *, 'Final step'
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'PT2 = ', pt2
print *, 'E = ', CI_energy
print *, 'E+PT2 = ', CI_energy+pt2
print *, '-----'
call ezfio_set_full_ci_energy_pt2(CI_energy+pt2)
endif
call save_wavefunction
deallocate(pt2,norm_pert)
end

96
plugins/Full_CI_ZMQ/fci_zmq.irp.f
View File

@ -10,6 +10,9 @@ program fci_zmq
double precision :: hf_energy_ref
logical :: has
double precision :: relative_error
relative_error=1.d-3
pt2 = -huge(1.d0)
threshold_davidson_in = threshold_davidson
threshold_davidson = threshold_davidson_in * 100.d0
@ -42,16 +45,17 @@ program fci_zmq
print *, '-----'
enddo
endif
double precision :: E_CI_before(N_states)
print*,'Beginning the selection ...'
if (.True.) then ! Avoid pre-calculation of CI_energy
E_CI_before(1:N_states) = CI_energy(1:N_states)
endif
n_det_before = 0
character*(8) :: pt2_string
double precision :: correlation_energy_ratio
double precision :: threshold_selectors_save, threshold_generators_save
threshold_selectors_save = threshold_selectors
threshold_generators_save = threshold_generators
correlation_energy_ratio = 0.d0
if (.True.) then ! Avoid pre-calculation of CI_energy
@ -61,8 +65,31 @@ program fci_zmq
(correlation_energy_ratio <= correlation_energy_ratio_max) &
)
if (do_pt2) then
pt2_string = ' '
pt2 = 0.d0
if (N_states == 1) then
threshold_selectors = 1.d0
threshold_generators = 1d0
SOFT_TOUCH threshold_selectors threshold_generators
call ZMQ_pt2(CI_energy, pt2,relative_error) ! Stochastic PT2
threshold_selectors = threshold_selectors_save
threshold_generators = threshold_generators_save
SOFT_TOUCH threshold_selectors threshold_generators
else
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
threshold_generators = max(threshold_generators,threshold_generators_pt2)
SOFT_TOUCH threshold_selectors threshold_generators
call ZMQ_selection(0, pt2) ! Deterministic PT2
endif
else
pt2_string = '(approx)'
endif
correlation_energy_ratio = (CI_energy(1) - hf_energy_ref) / &
(E_CI_before(1) + pt2(1) - hf_energy_ref)
(CI_energy(1) + pt2(1) - hf_energy_ref)
correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
@ -74,7 +101,7 @@ program fci_zmq
print*,'State ',k
print *, 'PT2 = ', pt2(k)
print *, 'E = ', CI_energy(k)
print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k)
print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k)
enddo
print *, '-----'
@ -87,10 +114,9 @@ program fci_zmq
if(N_states.gt.1)then
print*,'Variational + perturbative Energy difference'
do i = 2, N_states
print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))
print*,'Delta E = ',CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))
enddo
endif
E_CI_before(1:N_states) = CI_energy(1:N_states)
n_det_before = N_det
to_select = N_det
@ -108,47 +134,37 @@ program fci_zmq
call diagonalize_CI
call save_wavefunction
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
enddo
endif
if (do_pt2) then
pt2 = 0.d0
if (N_states == 1) then
threshold_selectors = 1.d0
threshold_generators = 1d0
SOFT_TOUCH threshold_selectors threshold_generators
call ZMQ_pt2(CI_energy, pt2,relative_error) ! Stochastic PT2
threshold_selectors = threshold_selectors_save
threshold_generators = threshold_generators_save
SOFT_TOUCH threshold_selectors threshold_generators
else
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
threshold_generators = max(threshold_generators,threshold_generators_pt2)
SOFT_TOUCH threshold_selectors threshold_generators
call ZMQ_selection(0, pt2) ! Deterministic PT2
endif
endif
if (N_det < N_det_max) then
threshold_davidson = threshold_davidson_in
call diagonalize_CI
call save_wavefunction
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
endif
if(do_pt2_end)then
print*,'Last iteration only to compute the PT2'
E_CI_before(1:N_states) = CI_energy(1:N_states)
double precision :: relative_error
relative_error=1.d-3
pt2 = 0.d0
if (N_states == 1) then
threshold_selectors = 1.d0
threshold_generators = 1d0
SOFT_TOUCH threshold_selectors threshold_generators
print *, 'Stochastic PT2'
call ZMQ_pt2(E_CI_before(1), pt2,relative_error) ! Stochastic PT2
else
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
threshold_generators = max(threshold_generators,threshold_generators_pt2)
SOFT_TOUCH threshold_selectors threshold_generators
print *, 'Deterministic PT2'
call ZMQ_selection(0, pt2) ! Deterministic PT2
endif
print *, 'Final step'
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
do k=1,N_states
print *, 'State', k
print *, 'PT2 = ', pt2(k)
print *, 'E = ', E_CI_before(k)
print *, 'E+PT2 = ', E_CI_before(k)+pt2(k)
print *, '-----'
enddo
call ezfio_set_full_ci_zmq_energy(E_CI_before(1))
call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
endif
end

146
plugins/Full_CI_ZMQ/fci_zmq_pt2.irp.f
View File

@ -1,146 +0,0 @@
program fci_zmq
implicit none
integer :: i,j,k
double precision, allocatable :: pt2(:)
integer :: degree
integer :: n_det_before, to_select
double precision :: threshold_davidson_in
allocate (pt2(N_states))
double precision :: hf_energy_ref
logical :: has
double precision :: relative_error
relative_error=1.d-3
pt2 = -huge(1.d0)
threshold_davidson_in = threshold_davidson
threshold_davidson = threshold_davidson_in * 100.d0
SOFT_TOUCH threshold_davidson
call diagonalize_CI
call save_wavefunction
call ezfio_has_hartree_fock_energy(has)
if (has) then
call ezfio_get_hartree_fock_energy(hf_energy_ref)
else
hf_energy_ref = ref_bitmask_energy
endif
if (N_det > N_det_max) then
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = N_det_max
soft_touch N_det psi_det psi_coef
call diagonalize_CI
call save_wavefunction
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
do k=1,N_states
print*,'State ',k
print *, 'PT2 = ', pt2(k)
print *, 'E = ', CI_energy(k)
print *, 'E+PT2 = ', CI_energy(k) + pt2(k)
print *, '-----'
enddo
endif
print*,'Beginning the selection ...'
n_det_before = 0
double precision :: correlation_energy_ratio
double precision :: threshold_selectors_save, threshold_generators_save
threshold_selectors_save = threshold_selectors
threshold_generators_save = threshold_generators
correlation_energy_ratio = 0.d0
if (.True.) then ! Avoid pre-calculation of CI_energy
do while ( &
(N_det < N_det_max) .and. &
(maxval(abs(pt2(1:N_states))) > pt2_max) .and. &
(correlation_energy_ratio <= correlation_energy_ratio_max) &
)
pt2 = 0.d0
if (N_states == 1) then
threshold_selectors = 1.d0
threshold_generators = 1d0
SOFT_TOUCH threshold_selectors threshold_generators
call ZMQ_pt2(CI_energy, pt2,relative_error) ! Stochastic PT2
threshold_selectors = threshold_selectors_save
threshold_generators = threshold_generators_save
SOFT_TOUCH threshold_selectors threshold_generators
else
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
threshold_generators = max(threshold_generators,threshold_generators_pt2)
SOFT_TOUCH threshold_selectors threshold_generators
call ZMQ_selection(0, pt2) ! Deterministic PT2
endif
correlation_energy_ratio = (CI_energy(1) - hf_energy_ref) / &
(CI_energy(1) + pt2(1) - hf_energy_ref)
correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print*, 'correlation_ratio = ', correlation_energy_ratio
do k=1, N_states
print*,'State ',k
print *, 'PT2 = ', pt2(k)
print *, 'E = ', CI_energy(k)
print *, 'E+PT2 = ', CI_energy(k)+pt2(k)
enddo
print *, '-----'
if(N_states.gt.1)then
print*,'Variational Energy difference'
do i = 2, N_states
print*,'Delta E = ',CI_energy(i) - CI_energy(1)
enddo
endif
if(N_states.gt.1)then
print*,'Variational + perturbative Energy difference'
do i = 2, N_states
print*,'Delta E = ',CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))
enddo
endif
n_det_before = N_det
to_select = N_det
to_select = max(N_det, to_select)
to_select = min(to_select, N_det_max-n_det_before)
call ZMQ_selection(to_select, pt2)
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted
if (N_det >= N_det_max) then
threshold_davidson = threshold_davidson_in
end if
call diagonalize_CI
call save_wavefunction
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
enddo
endif
if (N_det < N_det_max) then
threshold_davidson = threshold_davidson_in
call diagonalize_CI
call save_wavefunction
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
endif
end

149
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
View File

@ -9,96 +9,102 @@ subroutine ZMQ_pt2(E, pt2,relative_error)
implicit none
character(len=64000) :: task
character(len=64000) :: task
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_to_qp_run_socket2
type(selection_buffer) :: b
integer, external :: omp_get_thread_num
double precision, intent(in) :: relative_error, E
double precision, intent(out) :: pt2(N_states)
double precision, allocatable :: pt2_detail(:,:), comb(:)
logical, allocatable :: computed(:)
integer, allocatable :: tbc(:)
integer :: i, j, k, Ncomb, generator_per_task, i_generator_end
integer, external :: pt2_find
double precision :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
double precision, external :: omp_get_wtime
double precision :: time
allocate(pt2_detail(N_states, N_det_generators+1), comb(N_det_generators), computed(N_det_generators), tbc(0:size_tbc))
sumabove = 0d0
sum2above = 0d0
Nabove = 0d0
provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral pt2_weight psi_selectors
computed = .false.
tbc(0) = first_det_of_comb - 1
do i=1, tbc(0)
tbc(i) = i
computed(i) = .true.
end do
double precision, allocatable :: pt2_detail(:,:), comb(:)
logical, allocatable :: computed(:)
integer, allocatable :: tbc(:)
integer :: i, j, k, Ncomb, generator_per_task, i_generator_end
integer, external :: pt2_find
pt2_detail = 0d0
generator_per_task = 1
print *, '========== ================= ================= ================='
print *, ' Samples Energy Stat. Error Seconds '
print *, '========== ================= ================= ================='
double precision :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
double precision, external :: omp_get_wtime
double precision :: time
if (N_det < 10) then
call ZMQ_selection(0, pt2)
return
else
call new_parallel_job(zmq_to_qp_run_socket,'pt2')
call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator))
call create_selection_buffer(1, 1*2, b)
Ncomb=size(comb)
call get_carlo_workbatch(computed, comb, Ncomb, tbc)
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
integer :: ipos
ipos=1
do i=1,tbc(0)
if(tbc(i) > fragment_first) then
write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') 0, tbc(i)
ipos += 20
if (ipos > 63980) then
call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos)))
ipos=1
endif
else
do j=1,fragment_count
write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, tbc(i)
allocate(pt2_detail(N_states, N_det_generators+1), comb(N_det_generators), computed(N_det_generators), tbc(0:size_tbc))
sumabove = 0d0
sum2above = 0d0
Nabove = 0d0
provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral pt2_weight psi_selectors
computed = .false.
tbc(0) = first_det_of_comb - 1
do i=1, tbc(0)
tbc(i) = i
computed(i) = .true.
end do
pt2_detail = 0d0
generator_per_task = 1
print *, '========== ================= ================= ================='
print *, ' Samples Energy Stat. Error Seconds '
print *, '========== ================= ================= ================='
call new_parallel_job(zmq_to_qp_run_socket,'pt2')
call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator))
call create_selection_buffer(1, 1*2, b)
Ncomb=size(comb)
call get_carlo_workbatch(computed, comb, Ncomb, tbc)
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
integer :: ipos
ipos=1
do i=1,tbc(0)
if(tbc(i) > fragment_first) then
write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') 0, tbc(i)
ipos += 20
if (ipos > 63980) then
call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos)))
ipos=1
endif
end do
end if
end do
if (ipos > 1) then
call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos)))
endif
call zmq_set_running(zmq_to_qp_run_socket)
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc+1) &
!$OMP PRIVATE(i)
else
do j=1,fragment_count
write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, tbc(i)
ipos += 20
if (ipos > 63980) then
call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos)))
ipos=1
endif
end do
end if
end do
if (ipos > 1) then
call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos)))
endif
call zmq_set_running(zmq_to_qp_run_socket)
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc+1) &
!$OMP PRIVATE(i)
i = omp_get_thread_num()
if (i==0) then
call pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, pt2)
else
call pt2_slave_inproc(i)
endif
!$OMP END PARALLEL
call delete_selection_buffer(b)
call end_parallel_job(zmq_to_qp_run_socket, 'pt2')
print *, '========== ================= ================= ================='
deallocate(pt2_detail, comb, computed, tbc)
!$OMP END PARALLEL
call delete_selection_buffer(b)
call end_parallel_job(zmq_to_qp_run_socket, 'pt2')
print *, '========== ================= ================= ================='
deallocate(pt2_detail, comb, computed, tbc)
endif
end subroutine
@ -279,7 +285,6 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
prop = prop * pt2_weight_inv(first_det_of_teeth(tooth))
E0 += pt2_detail(1,first_det_of_teeth(tooth)) * prop
pt2(1) = E0 + (sumabove(tooth) / Nabove(tooth))
eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_pull_socket(zmq_socket_pull)
@ -471,7 +476,7 @@ end subroutine
end if
norm_left -= pt2_weight(i)
end do
first_det_of_comb = max(1,first_det_of_comb)
first_det_of_comb = max(2,first_det_of_comb)
call write_int(6, first_det_of_comb-1, 'Size of deterministic set')
comb_step = (1d0 - pt2_cweight(first_det_of_comb-1)) * comb_step

2
plugins/mrcepa0/mrcc.irp.f
View File

@ -19,7 +19,7 @@ program mrsc2sub
SOFT_TOUCH psi_coef
endif
call run(N_states,energy)
if(do_pt2_end)then
if(do_pt2)then
call run_pt2(N_states,energy)
endif
deallocate(energy)

2
plugins/mrcepa0/mrcepa0.irp.f
View File

@ -21,7 +21,7 @@ program mrcepa0
call print_cas_coefs
call run(N_states,energy)
if(do_pt2_end)then
if(do_pt2)then
call run_pt2(N_states,energy)
endif
deallocate(energy)

2
plugins/mrcepa0/mrsc2.irp.f
View File

@ -18,7 +18,7 @@ program mrsc2
TOUCH psi_coef
endif
call run(N_states,energy)
if(do_pt2_end)then
if(do_pt2)then
call run_pt2(N_states,energy)
endif
deallocate(energy)