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quantum_package/plugins/Full_CI_ZMQ/dump_fci_iterations_value.f90
madgal 113f0757ee Added save iterations to Full_CI_ZMQ (#203)
* Added/Updated files to save iterations 

Modified EZFIO.cfg to include iteratively saved data if the keyword of "full_ci_zmq/iterative" is set to true in the ezfio. The default is false. 
Will save the number of total iterations in full_ci_zmq/n_iter
Saves the number of determinants in full_ci_zmq/n_det_iter
Saves the energy in full_ci_zmq/energy_iter.
Saves the energy_pt2  in full_ci_zmq/energybefore_pt2_iter
These results are the same as the output of the program at every iteration.

Modified fci_zmq.irp.f to include calls to fci_iterations.irp.f at each iteration (starting at N_det==1 and including the final call to do the final pt2 correction)

Created fci_iterations as a subroutine to save the number of determinants, energy, and energy+pt2 for every iteration and saves the results in the full_ci_zmq output directory.

* Updated files to include 3 save options 

Updated "iterative" in EZFIO.cfg to be an integer that can take the values of 1 (Append), 2 (Overwrite), or 3 (Do not save). 
Updated fci_iterations to be simpler and include the three options.

Also updated the output so that only N_det, energy, and pt2 are output. The user must manipulate from there.

* Delete fci_iterations.irp.f

The file was modified and moved to fci_iterations.f90

* Fixed the comments

* Rename fci_iterations to dump_fci_iterations_value

Changed name to be clear on purpose.

* Updated files for iterative saving

Renamed fci_iterations to dump_fci_iterations_value for clarity
In EZFIO.cfg changed keyword "iterative" to "iterative_save" for clarity
Update dump_fci_iterations_value with "iterative_save" keyword
Removed call to dump_fci_iterations on line 27 in fci_zmq
Updated fci_zmq with the name change for calls

* Delete fci_zmq.irp.f

* Delete fci_zmq_pt2.irp.f

* Delete EZFIO.cfg

* Get latest updates from master

* Added calls to dump_fci_iterations_value

* Readded dump_fci_iterations_value

* Updated EZFIO.cfg
2017-06-27 20:30:09 +02:00

84 lines
2.9 KiB
Fortran

subroutine dump_fci_iterations_value(n_determinants,energy,pt2)
implicit none
! Not using an irp.f90 environment because the SAVE statement is needed for simpler code
! BEGIN_DOC
!! Output the number of determinants, energy, and pt2 correction at each iteration
! END_DOC
integer :: n_determinants
double precision :: energy, pt2
integer :: N_iterations
integer, allocatable :: n_determinants_list(:)
double precision, allocatable :: energy_list(:)
double precision, allocatable :: pt2_list(:)
integer :: saveMethod
logical :: hasIter
logical,save :: firstAccess=.TRUE. !! every update of firstAccess will be saved
!!! Check to ensure that we should save iterations (default is Append)
! saveMethod: 1==Append, 2==Overwrite, 3==NoSave
call ezfio_get_full_ci_zmq_iterative_save(saveMethod)
!!! Check we are saving data
if (saveMethod/=3) then
!!! If the iteration number exists get it
!!! otherwise set it to zero
call ezfio_has_full_ci_zmq_n_iter(hasIter)
if (hasIter) then
call ezfio_get_full_ci_zmq_n_iter(N_iterations)
else
N_iterations=0
endif
!!! If it is append we don't have to do any more checks
!!! N_iterations will be correct now.
!!! If we should overwrite and this is the first time
!!! Then we need to reset N_iterations to zero
if ((saveMethod==2).AND.(firstAccess)) then
N_iterations=0
endif
!! Now allocate the array for entire size needed
allocate(n_determinants_list(N_iterations+1))
allocate(energy_list(N_iterations+1))
allocate(pt2_list(N_iterations+1))
!!! Pull previously written data
!!! Unless it is at the beginning of a new/restarted calculation
if((hasIter).AND.(N_iterations>0)) then
call ezfio_get_full_ci_zmq_n_det_iter(n_determinants_list(1:N_iterations))
call ezfio_get_full_ci_zmq_energy_iter(energy_list(1:N_iterations))
call ezfio_get_full_ci_zmq_pt2_iter(pt2_list(1:N_iterations))
endif
!! Now increment to the current iteration
N_iterations = N_iterations+1
!! Add the data from latest iteration
n_determinants_list(N_iterations) = n_determinants
energy_list(N_iterations) = energy
pt2_list(N_iterations) = pt2
! Reset the iteration number
call ezfio_set_full_ci_zmq_n_iter(N_iterations)
!!!! Now reset the ezfio values
!!!! To include the latest data
call ezfio_set_full_ci_zmq_n_det_iter(n_determinants_list)
call ezfio_set_full_ci_zmq_energy_iter(energy_list)
call ezfio_set_full_ci_zmq_pt2_iter(pt2_list)
deallocate(n_determinants_list)
deallocate(energy_list)
deallocate(pt2_list)
endif
!!! set first access to false
!!! it will be saved
firstAccess=.FALSE.
end subroutine