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qp2
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Added JSON in FCI

This commit is contained in:
Anthony Scemama 2023-04-24 00:50:07 +02:00
parent 528bf20e1e
commit 5fb6ed0180
12 changed files with 162 additions and 116 deletions
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1
src/cipsi/NEED
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@ -1,3 +1,4 @@
json
perturbation
zmq
mpi

10
src/cipsi/cipsi.irp.f
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@ -16,7 +16,6 @@ subroutine run_cipsi
double precision, external :: memory_of_double
PROVIDE H_apply_buffer_allocated
N_iter = 1
threshold_generators = 1.d0
SOFT_TOUCH threshold_generators
@ -76,7 +75,6 @@ subroutine run_cipsi
)
write(*,'(A)') '--------------------------------------------------------------------------------'
to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
to_select = max(N_states_diag, to_select)
if (do_pt2) then
@ -106,10 +104,10 @@ subroutine run_cipsi
call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det)
call increment_n_iter(psi_energy_with_nucl_rep, pt2_data)
call print_extrapolated_energy()
call print_mol_properties()
N_iter += 1
call write_cipsi_json(pt2_data,pt2_data_err)
if (qp_stop()) exit
@ -155,11 +153,13 @@ subroutine run_cipsi
call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
call print_summary(psi_energy_with_nucl_rep(1:N_states), &
pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2)
call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det)
call increment_n_iter(psi_energy_with_nucl_rep, pt2_data)
call print_extrapolated_energy()
call print_mol_properties()
call write_cipsi_json(pt2_data,pt2_data_err)
endif
call pt2_dealloc(pt2_data)
call pt2_dealloc(pt2_data_err)
end

8
src/cipsi/stochastic_cipsi.irp.f
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@ -15,7 +15,6 @@ subroutine run_stochastic_cipsi
double precision, external :: memory_of_double
PROVIDE H_apply_buffer_allocated distributed_davidson mo_two_e_integrals_in_map
N_iter = 1
threshold_generators = 1.d0
SOFT_TOUCH threshold_generators
@ -96,10 +95,10 @@ subroutine run_stochastic_cipsi
call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det)
call increment_n_iter(psi_energy_with_nucl_rep, pt2_data)
call print_extrapolated_energy()
call print_mol_properties()
N_iter += 1
call write_cipsi_json(pt2_data,pt2_data_err)
if (qp_stop()) exit
@ -135,9 +134,10 @@ subroutine run_stochastic_cipsi
call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
call print_summary(psi_energy_with_nucl_rep, &
pt2_data , pt2_data_err, N_det, N_configuration, N_states, psi_s2)
call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det)
call increment_n_iter(psi_energy_with_nucl_rep, pt2_data)
call print_extrapolated_energy()
call print_mol_properties()
call write_cipsi_json(pt2_data,pt2_data_err)
endif
call pt2_dealloc(pt2_data)
call pt2_dealloc(pt2_data_err)

53
src/cipsi/write_cipsi_json.irp.f Normal file
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@ -0,0 +1,53 @@
subroutine write_cipsi_json(pt2_data, pt2_data_err)
use selection_types
implicit none
BEGIN_DOC
! Writes JSON data for CIPSI runs
END_DOC
type(pt2_type), intent(in) :: pt2_data, pt2_data_err
integer :: i,j,k
call lock_io
character*(64), allocatable :: fmtk(:)
integer :: N_states_p, N_iter_p
N_states_p = min(N_states,N_det)
N_iter_p = min(N_iter,8)
allocate(fmtk(0:N_iter_p))
fmtk(:) = '('' '',E22.15,'','')'
fmtk(N_iter_p) = '('' '',E22.15)'
write(json_unit, json_dict_uopen_fmt)
write(json_unit, json_int_fmt) 'n_det', N_det
if (s2_eig) then
write(json_unit, json_int_fmt) 'n_cfg', N_configuration
if (only_expected_s2) then
write(json_unit, json_int_fmt) 'n_csf', N_csf
endif
endif
write(json_unit, json_array_open_fmt) 'states'
do k=1,N_states_p
write(json_unit, json_dict_uopen_fmt)
write(json_unit, json_real_fmt) 'energy', psi_energy_with_nucl_rep(k)
write(json_unit, json_real_fmt) 's2', psi_s2(k)
write(json_unit, json_real_fmt) 'pt2', pt2_data % pt2(k)
write(json_unit, json_real_fmt) 'pt2_err', pt2_data_err % pt2(k)
write(json_unit, json_real_fmt) 'rpt2', pt2_data % rpt2(k)
write(json_unit, json_real_fmt) 'rpt2_err', pt2_data_err % rpt2(k)
write(json_unit, json_real_fmt) 'variance', pt2_data % variance(k)
write(json_unit, json_real_fmt) 'variance_err', pt2_data_err % variance(k)
write(json_unit, json_array_open_fmt) 'ex_energy'
do i=2,N_iter_p
write(json_unit, fmtk(i)) extrapolated_energy(i,k)
enddo
write(json_unit, json_array_close_fmtx)
if (k < N_states_p) then
write(json_unit, json_dict_close_fmt)
else
write(json_unit, json_dict_close_fmtx)
endif
enddo
write(json_unit, json_array_close_fmtx)
write(json_unit, json_dict_close_fmt)
deallocate(fmtk)
call unlock_io
end

7
src/fci/fci.irp.f
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@ -39,12 +39,19 @@ program fci
if (.not.is_zmq_slave) then
PROVIDE psi_det psi_coef mo_two_e_integrals_in_map
write(json_unit,json_array_open_fmt) 'fci'
if (do_pt2) then
call run_stochastic_cipsi
else
call run_cipsi
endif
write(json_unit,json_dict_uopen_fmt)
write(json_unit,json_dict_close_fmtx)
write(json_unit,json_array_close_fmtx)
call json_close
else
PROVIDE mo_two_e_integrals_in_map pt2_min_parallel_tasks

7
src/hartree_fock/scf.irp.f
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@ -80,15 +80,14 @@ subroutine run
mo_label = 'Orthonormalized'
write(json_unit,*) '"scf" : ['
write(json_unit,json_array_open_fmt) 'scf'
call Roothaan_Hall_SCF
call ezfio_set_hartree_fock_energy(SCF_energy)
write(json_unit,*) ']'
write(json_unit,json_array_close_fmtx)
call json_close
call ezfio_set_hartree_fock_energy(SCF_energy)
end

24
src/iterations/EZFIO.cfg
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@ -1,24 +0,0 @@
[n_iter]
interface: ezfio
doc: Number of saved iterations
type:integer
default: 1
[n_det_iterations]
interface: ezfio, provider
doc: Number of determinants at each iteration
type: integer
size: (100)
[energy_iterations]
interface: ezfio, provider
doc: The variational energy at each iteration
type: double precision
size: (determinants.n_states,100)
[pt2_iterations]
interface: ezfio, provider
doc: The |PT2| correction at each iteration
type: double precision
size: (determinants.n_states,100)

37
src/iterations/io.irp.f
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@ -1,37 +0,0 @@
BEGIN_PROVIDER [ integer, n_iter ]
implicit none
BEGIN_DOC
! number of iterations
END_DOC
logical :: has
PROVIDE ezfio_filename
if (mpi_master) then
double precision :: zeros(N_states,100)
integer :: izeros(100)
zeros = 0.d0
izeros = 0
call ezfio_set_iterations_n_iter(0)
call ezfio_set_iterations_energy_iterations(zeros)
call ezfio_set_iterations_pt2_iterations(zeros)
call ezfio_set_iterations_n_det_iterations(izeros)
n_iter = 1
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( n_iter, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read n_iter with MPI'
endif
IRP_ENDIF
call write_time(6)
END_PROVIDER

91
src/iterations/iterations.irp.f
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@ -1,42 +1,65 @@
BEGIN_PROVIDER [ double precision, extrapolated_energy, (N_iter,N_states) ]
implicit none
BEGIN_DOC
! Extrapolated energy, using E_var = f(PT2) where PT2=0
END_DOC
integer :: i
do i=1,min(N_states,N_det)
call extrapolate_data(N_iter, &
energy_iterations(i,1:N_iter), &
pt2_iterations(i,1:N_iter), &
extrapolated_energy(1:N_iter,i))
enddo
END_PROVIDER
subroutine save_iterations(e_, pt2_,n_)
BEGIN_PROVIDER [ integer, N_iter ]
implicit none
BEGIN_DOC
! Update the energy in the EZFIO file.
! Number of CIPSI iterations
END_DOC
integer, intent(in) :: n_
double precision, intent(in) :: e_(N_states), pt2_(N_states)
integer :: i
if (N_iter == 101) then
do i=2,N_iter-1
energy_iterations(1:N_states,N_iter-1) = energy_iterations(1:N_states,N_iter)
pt2_iterations(1:N_states,N_iter-1) = pt2_iterations(1:N_states,N_iter)
N_iter = 0
END_PROVIDER
BEGIN_PROVIDER [ integer, N_iter_max ]
implicit none
BEGIN_DOC
! Max number of iterations for extrapolations
END_DOC
N_iter_max = 8
END_PROVIDER
BEGIN_PROVIDER [ double precision, energy_iterations , (n_states,N_iter_max) ]
&BEGIN_PROVIDER [ double precision, pt2_iterations , (n_states,N_iter_max) ]
&BEGIN_PROVIDER [ double precision, extrapolated_energy, (N_iter_max,N_states) ]
implicit none
BEGIN_DOC
! The energy at each iteration for the extrapolations
END_DOC
energy_iterations = 0.d0
pt2_iterations = 0.d0
extrapolated_energy = 0.d0
END_PROVIDER
subroutine increment_n_iter(e, pt2_data)
use selection_types
implicit none
BEGIN_DOC
! Does what is necessary to increment n_iter
END_DOC
double precision, intent(in) :: e(*)
type(pt2_type), intent(in) :: pt2_data
integer :: k, i
if (N_det < N_states) return
if (N_iter < N_iter_max) then
N_iter += 1
else
do k=2,N_iter
energy_iterations(1:N_states,k-1) = energy_iterations(1:N_states,k)
pt2_iterations(1:N_states,k-1) = pt2_iterations(1:N_states,k)
enddo
N_iter = N_iter-1
TOUCH N_iter
endif
energy_iterations(1:N_states,N_iter) = e(1:N_states)
pt2_iterations(1:N_states,N_iter) = pt2_data % rpt2(1:N_states)
energy_iterations(1:N_states,N_iter) = e_(1:N_states)
pt2_iterations(1:N_states,N_iter) = pt2_(1:N_states)
n_det_iterations(N_iter) = n_
call ezfio_set_iterations_N_iter(N_iter)
call ezfio_set_iterations_energy_iterations(energy_iterations)
call ezfio_set_iterations_pt2_iterations(pt2_iterations)
call ezfio_set_iterations_n_det_iterations(n_det_iterations)
if (N_iter < 2) then
extrapolated_energy(1,:) = energy_iterations(:,1) + pt2_iterations(:,1)
extrapolated_energy(2,:) = energy_iterations(:,2) + pt2_iterations(:,2)
else
do i=1,N_states
call extrapolate_data(N_iter, &
energy_iterations(i,1:N_iter), &
pt2_iterations(i,1:N_iter), &
extrapolated_energy(1:N_iter,i))
enddo
endif
end

14
src/iterations/print_extrapolation.irp.f
View File

@ -5,10 +5,14 @@ subroutine print_extrapolated_energy
END_DOC
integer :: i,k
integer :: N_states_p, N_iter_p
if (N_iter< 2) then
return
endif
N_states_p = min(N_states,N_det)
N_iter_p = min(N_iter, 8)
write(*,'(A)') ''
write(*,'(A)') 'Extrapolated energies'
write(*,'(A)') '------------------------'
@ -20,20 +24,20 @@ subroutine print_extrapolated_energy
write(*,*) '=========== ', '==================='
write(*,*) 'minimum PT2 ', 'Extrapolated energy'
write(*,*) '=========== ', '==================='
do k=2,min(N_iter,8)
write(*,'(F11.4,2X,F18.8)') pt2_iterations(1,N_iter+1-k), extrapolated_energy(k,1)
do k=2,N_iter_p
write(*,'(F11.4,2X,F18.8)') pt2_iterations(1,k), extrapolated_energy(k,1)
enddo
write(*,*) '=========== ', '==================='
do i=2, min(N_states,N_det)
do i=2, N_states_p
print *, ''
print *, 'State ', i
print *, ''
write(*,*) '=========== ', '=================== ', '=================== ', '==================='
write(*,*) 'minimum PT2 ', 'Extrapolated energy ', ' Excitation (a.u) ', ' Excitation (eV) '
write(*,*) '=========== ', '=================== ', '=================== ', '==================='
do k=2,min(N_iter,8)
write(*,'(F11.4,X,3(X,F18.8))') pt2_iterations(i,N_iter+1-k), extrapolated_energy(k,i), &
do k=2,N_iter_p
write(*,'(F11.4,X,3(X,F18.8))') pt2_iterations(i,k), extrapolated_energy(k,i), &
extrapolated_energy(k,i) - extrapolated_energy(k,1), &
(extrapolated_energy(k,i) - extrapolated_energy(k,1) ) * 27.211396641308d0
enddo

20
src/json/json_formats.irp.f
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@ -8,6 +8,16 @@
&BEGIN_PROVIDER [ character*(64), json_true_fmtx ]
&BEGIN_PROVIDER [ character*(64), json_false_fmt ]
&BEGIN_PROVIDER [ character*(64), json_false_fmtx ]
&BEGIN_PROVIDER [ character*(64), json_array_open_fmt ]
&BEGIN_PROVIDER [ character*(64), json_array_uopen_fmt ]
&BEGIN_PROVIDER [ character*(64), json_array_close_fmt ]
&BEGIN_PROVIDER [ character*(64), json_array_close_uopen_fmt ]
&BEGIN_PROVIDER [ character*(64), json_array_close_fmtx ]
&BEGIN_PROVIDER [ character*(64), json_dict_open_fmt ]
&BEGIN_PROVIDER [ character*(64), json_dict_uopen_fmt ]
&BEGIN_PROVIDER [ character*(64), json_dict_close_uopen_fmt ]
&BEGIN_PROVIDER [ character*(64), json_dict_close_fmt ]
&BEGIN_PROVIDER [ character*(64), json_dict_close_fmtx ]
implicit none
BEGIN_DOC
! Formats for JSON output.
@ -23,4 +33,14 @@
json_true_fmtx = '('' "'',A,''": true'')'
json_false_fmt = '('' "'',A,''": false,'')'
json_false_fmtx = '('' "'',A,''": false'')'
json_array_open_fmt = '('' "'',A,''": ['')'
json_array_uopen_fmt = '('' ['')'
json_array_close_fmt = '('' ],'')'
json_array_close_uopen_fmt = '('' ], ['')'
json_array_close_fmtx = '('' ]'')'
json_dict_open_fmt = '('' "'',A,''": {'')'
json_dict_uopen_fmt = '('' {'')'
json_dict_close_fmt = '('' },'')'
json_dict_close_uopen_fmt = '('' }, {'')'
json_dict_close_fmtx = '('' }'')'
END_PROVIDER

6
src/scf_utils/roothaan_hall_scf.irp.f
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@ -155,9 +155,9 @@ END_DOC
call lock_io
if (iteration_SCF == 1) then
write(json_unit, *) '{'
write(json_unit, json_dict_uopen_fmt)
else
write(json_unit, *) '}, {'
write(json_unit, json_dict_close_uopen_fmt)
endif
write(json_unit, json_int_fmt) 'iteration', iteration_SCF
write(json_unit, json_real_fmt) 'energy', energy_SCF
@ -185,7 +185,7 @@ END_DOC
if (qp_stop()) exit
enddo
write(json_unit, *) '}'
write(json_unit, json_dict_close_fmtx)
if (iteration_SCF < n_it_SCF_max) then
mo_label = 'Canonical'