mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 03:23:29 +01:00
49e9488f62
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison
43 lines
1.3 KiB
Fortran
43 lines
1.3 KiB
Fortran
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_)
|
|
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
|
|
|