PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-14 01:53:49 +01:00
Code Releases Activity

Added JSON to fci_tc_bi

Browse Source
This commit is contained in:
Anthony Scemama 2023-04-24 01:32:05 +02:00
parent 918839fbf6
commit 54a88fe4ca
11 changed files with 59 additions and 258 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
src/cipsi_tc_bi_ortho/NEED
View File

@ -1,6 +1,7 @@
json
mpi
perturbation
zmq
iterations_tc
iterations
csf
tc_bi_ortho

2
src/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f
View File

@ -101,7 +101,7 @@ subroutine run_stochastic_cipsi
call increment_n_iter(psi_energy_with_nucl_rep, pt2_data)
call print_extrapolated_energy()
call print_mol_properties()
! call print_mol_properties()
call write_cipsi_json(pt2_data,pt2_data_err)
if (qp_stop()) exit

53
src/cipsi_tc_bi_ortho/write_cipsi_json.irp.f Normal file
View File

@ -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

1
src/fci_tc_bi/NEED
View File

@ -1,3 +1,4 @@
json
tc_bi_ortho
davidson_undressed
cipsi_tc_bi_ortho

4
src/fci_tc_bi/save_energy.irp.f
View File

@ -4,6 +4,6 @@ subroutine save_energy(E,pt2)
! Saves the energy in |EZFIO|.
END_DOC
double precision, intent(in) :: E(N_states), pt2(N_states)
call ezfio_set_fci_tc_energy(E(1:N_states))
call ezfio_set_fci_tc_energy_pt2(E(1:N_states)+pt2(1:N_states))
call ezfio_set_fci_tc_bi_energy(E(1:N_states))
call ezfio_set_fci_tc_bi_energy_pt2(E(1:N_states)+pt2(1:N_states))
end

24
src/iterations_tc/EZFIO.cfg
View File

@ -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)

0
src/iterations_tc/NEED
View File

37
src/iterations_tc/io.irp.f
View File

@ -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

43
src/iterations_tc/iterations.irp.f
View File

@ -1,43 +0,0 @@
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
extrapolated_energy = 0.D0
END_PROVIDER
subroutine get_extrapolated_energy(Niter,ept2,pt1,extrap_energy)
implicit none
integer, intent(in) :: Niter
double precision, intent(in) :: ept2(Niter),pt1(Niter),extrap_energy(Niter)
call extrapolate_data(Niter,ept2,pt1,extrap_energy)
end
subroutine save_iterations(e_, pt2_,n_)
implicit none
BEGIN_DOC
! Update the energy in the EZFIO file.
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)
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_(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)
end

46
src/iterations_tc/print_extrapolation.irp.f
View File

@ -1,46 +0,0 @@
subroutine print_extrapolated_energy
implicit none
BEGIN_DOC
! Print the extrapolated energy in the output
END_DOC
integer :: i,k
if (N_iter< 2) then
return
endif
write(*,'(A)') ''
write(*,'(A)') 'Extrapolated energies'
write(*,'(A)') '------------------------'
write(*,'(A)') ''
print *, ''
print *, 'State ', 1
print *, ''
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)
enddo
write(*,*) '=========== ', '==================='
do i=2, min(N_states,N_det)
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), &
extrapolated_energy(k,i) - extrapolated_energy(k,1), &
(extrapolated_energy(k,i) - extrapolated_energy(k,1) ) * 27.211396641308d0
enddo
write(*,*) '=========== ', '=================== ', '=================== ', '==================='
enddo
print *, ''
end subroutine

104
src/iterations_tc/print_summary.irp.f
View File

@ -1,104 +0,0 @@
subroutine print_summary(e_,pt2_data,pt2_data_err,n_det_,n_configuration_,n_st,s2_)
use selection_types
implicit none
BEGIN_DOC
! Print the extrapolated energy in the output
END_DOC
integer, intent(in) :: n_det_, n_configuration_, n_st
double precision, intent(in) :: e_(n_st), s2_(n_st)
type(pt2_type) , intent(in) :: pt2_data, pt2_data_err
integer :: i, k
integer :: N_states_p
character*(9) :: pt2_string
character*(512) :: fmt
if (do_pt2) then
pt2_string = ' '
else
pt2_string = '(approx)'
endif
N_states_p = min(N_det_,n_st)
print *, ''
print '(A,I12)', 'Summary at N_det = ', N_det_
print '(A)', '-----------------------------------'
print *, ''
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
write(*,fmt)
write(fmt,*) '(13X,', N_states_p, '(6X,A7,1X,I6,10X))'
write(*,fmt) ('State',k, k=1,N_states_p)
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
write(*,fmt)
write(fmt,*) '(A13,', N_states_p, '(1X,F14.8,15X))'
write(*,fmt) '# E ', e_(1:N_states_p)
if (N_states_p > 1) then
write(*,fmt) '# Excit. (au)', e_(1:N_states_p)-e_(1)
write(*,fmt) '# Excit. (eV)', (e_(1:N_states_p)-e_(1))*27.211396641308d0
endif
write(fmt,*) '(A13,', 2*N_states_p, '(1X,F14.8))'
write(*,fmt) '# PT2 '//pt2_string, (pt2_data % pt2(k), pt2_data_err % pt2(k), k=1,N_states_p)
write(*,fmt) '# rPT2'//pt2_string, (pt2_data % rpt2(k), pt2_data_err % rpt2(k), k=1,N_states_p)
write(*,'(A)') '#'
write(*,fmt) '# E+PT2 ', (e_(k)+pt2_data % pt2(k),pt2_data_err % pt2(k), k=1,N_states_p)
write(*,fmt) '# E+rPT2 ', (e_(k)+pt2_data % rpt2(k),pt2_data_err % rpt2(k), k=1,N_states_p)
if (N_states_p > 1) then
write(*,fmt) '# Excit. (au)', ( (e_(k)+pt2_data % pt2(k)-e_(1)-pt2_data % pt2(1)), &
dsqrt(pt2_data_err % pt2(k)*pt2_data_err % pt2(k)+pt2_data_err % pt2(1)*pt2_data_err % pt2(1)), k=1,N_states_p)
write(*,fmt) '# Excit. (eV)', ( (e_(k)+pt2_data % pt2(k)-e_(1)-pt2_data % pt2(1))*27.211396641308d0, &
dsqrt(pt2_data_err % pt2(k)*pt2_data_err % pt2(k)+pt2_data_err % pt2(1)*pt2_data_err % pt2(1))*27.211396641308d0, k=1,N_states_p)
endif
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
write(*,fmt)
print *, ''
print *, 'N_det = ', N_det_
print *, 'N_states = ', n_st
if (s2_eig) then
print *, 'N_cfg = ', N_configuration_
if (only_expected_s2) then
print *, 'N_csf = ', N_csf
endif
endif
print *, ''
do k=1, N_states_p
print*,'* State ',k
print *, '< S^2 > = ', s2_(k)
print *, 'E = ', e_(k)
print *, 'Variance = ', pt2_data % variance(k), ' +/- ', pt2_data_err % variance(k)
print *, 'PT norm = ', dsqrt(pt2_data % overlap(k,k)), ' +/- ', 0.5d0*dsqrt(pt2_data % overlap(k,k)) * pt2_data_err % overlap(k,k) / (pt2_data % overlap(k,k))
print *, 'PT2 = ', pt2_data % pt2(k), ' +/- ', pt2_data_err % pt2(k)
print *, 'rPT2 = ', pt2_data % rpt2(k), ' +/- ', pt2_data_err % rpt2(k)
print *, 'E+PT2 '//pt2_string//' = ', e_(k)+pt2_data % pt2(k), ' +/- ', pt2_data_err % pt2(k)
print *, 'E+rPT2'//pt2_string//' = ', e_(k)+pt2_data % rpt2(k), ' +/- ', pt2_data_err % rpt2(k)
print *, ''
enddo
print *, '-----'
if(n_st.gt.1)then
print *, 'Variational Energy difference (au | eV)'
do i=2, N_states_p
print*,'Delta E = ', (e_(i) - e_(1)), &
(e_(i) - e_(1)) * 27.211396641308d0
enddo
print *, '-----'
print*, 'Variational + perturbative Energy difference (au | eV)'
do i=2, N_states_p
print*,'Delta E = ', (e_(i)+ pt2_data % pt2(i) - (e_(1) + pt2_data % pt2(1))), &
(e_(i)+ pt2_data % pt2(i) - (e_(1) + pt2_data % pt2(1))) * 27.211396641308d0
enddo
print *, '-----'
print*, 'Variational + renormalized perturbative Energy difference (au | eV)'
do i=2, N_states_p
print*,'Delta E = ', (e_(i)+ pt2_data % rpt2(i) - (e_(1) + pt2_data % rpt2(1))), &
(e_(i)+ pt2_data % rpt2(i) - (e_(1) + pt2_data % rpt2(1))) * 27.211396641308d0
enddo
endif
! call print_energy_components()
end subroutine