mirror of
https://github.com/QuantumPackage/qp2.git
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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) ]
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implicit none
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BEGIN_DOC
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! Extrapolated energy, using E_var = f(PT2) where PT2=0
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END_DOC
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integer :: i
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do i=1,min(N_states,N_det)
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call extrapolate_data(N_iter, &
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energy_iterations(i,1:N_iter), &
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pt2_iterations(i,1:N_iter), &
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extrapolated_energy(1:N_iter,i))
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enddo
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END_PROVIDER
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subroutine save_iterations(e_, pt2_,n_)
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implicit none
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BEGIN_DOC
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! Update the energy in the EZFIO file.
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END_DOC
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integer, intent(in) :: n_
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double precision, intent(in) :: e_(N_states), pt2_(N_states)
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integer :: i
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if (N_iter == 101) then
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do i=2,N_iter-1
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energy_iterations(1:N_states,N_iter-1) = energy_iterations(1:N_states,N_iter)
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pt2_iterations(1:N_states,N_iter-1) = pt2_iterations(1:N_states,N_iter)
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enddo
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N_iter = N_iter-1
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TOUCH N_iter
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endif
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energy_iterations(1:N_states,N_iter) = e_(1:N_states)
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pt2_iterations(1:N_states,N_iter) = pt2_(1:N_states)
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n_det_iterations(N_iter) = n_
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call ezfio_set_iterations_N_iter(N_iter)
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call ezfio_set_iterations_energy_iterations(energy_iterations)
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call ezfio_set_iterations_pt2_iterations(pt2_iterations)
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call ezfio_set_iterations_n_det_iterations(n_det_iterations)
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end
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