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Fixed type error in localization
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@ -110,7 +110,7 @@ let run slave ?prefix exe ezfio_file =
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let task_thread =
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let task_thread =
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let thread =
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let thread =
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Thread.create ( fun () ->
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Thread.create ( fun () ->
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TaskServer.run port_number )
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TaskServer.run ~port:port_number )
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in
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in
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thread ();
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thread ();
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in
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in
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@ -79,6 +79,6 @@ subroutine run
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call ezfio_set_cis_energy(CI_energy)
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call ezfio_set_cis_energy(CI_energy)
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psi_coef = ci_eigenvectors
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psi_coef = ci_eigenvectors
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SOFT_TOUCH psi_coef
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SOFT_TOUCH psi_coef
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call save_wavefunction_truncated(thresh_save_wf)
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call save_wavefunction_truncated(save_threshold)
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end
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end
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@ -136,9 +136,8 @@ doc: If |true|, discard any Slater determinants with an interaction smaller than
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interface: ezfio,provider,ocaml
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interface: ezfio,provider,ocaml
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default: False
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default: False
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[save_threshold]
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[thresh_save_wf]
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type: Threshold
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type: Threshold
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doc: Thresholds to save wave function
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doc: Cut-off to apply to the CI coefficients when the wave function is stored
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interface: ezfio,provider,ocaml
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interface: ezfio,provider,ocaml
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default: 1.e-15
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default: 1.e-14
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@ -231,7 +231,7 @@ Variables:
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| W(:,:) | double precision | Eigenvectors of the hessian |
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| W(:,:) | double precision | Eigenvectors of the hessian |
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| tmp_x(:) | double precision | Step in 1D (in a subaspace) |
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| tmp_x(:) | double precision | Step in 1D (in a subaspace) |
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| tmp_m_x(:,:) | double precision | Step in 2D (in a subaspace) |
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| tmp_m_x(:,:) | double precision | Step in 2D (in a subaspace) |
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| tmp_list(:) | double precision | List of MOs in a mo_class |
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| tmp_list(:) | integer | List of MOs in a mo_class |
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| i,j,k | integer | Indexes in the full MO space |
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| i,j,k | integer | Indexes in the full MO space |
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| tmp_i, tmp_j, tmp_k | integer | Indexes in a subspace |
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| tmp_i, tmp_j, tmp_k | integer | Indexes in a subspace |
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| l | integer | Index for the mo_class |
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| l | integer | Index for the mo_class |
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@ -2758,7 +2758,8 @@ subroutine run_sort_by_fock_energies()
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integer :: i,j,k,l,tmp_i,tmp_k,tmp_list_size
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integer :: i,j,k,l,tmp_i,tmp_k,tmp_list_size
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integer, allocatable :: iorder(:)
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integer, allocatable :: iorder(:)
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double precision, allocatable :: fock_energies_tmp(:), tmp_mo_coef(:,:), tmp_list(:)
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double precision, allocatable :: fock_energies_tmp(:), tmp_mo_coef(:,:)
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integer, allocatable :: tmp_list(:)
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! allocate(iorder(mo_num), fock_energies_tmp(mo_num), new_mo_coef(ao_num, mo_num))
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! allocate(iorder(mo_num), fock_energies_tmp(mo_num), new_mo_coef(ao_num, mo_num))
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!
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!
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@ -1956,7 +1956,8 @@ subroutine run_sort_by_fock_energies()
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integer :: i,j,k,l,tmp_i,tmp_k,tmp_list_size
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integer :: i,j,k,l,tmp_i,tmp_k,tmp_list_size
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integer, allocatable :: iorder(:)
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integer, allocatable :: iorder(:)
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double precision, allocatable :: fock_energies_tmp(:), tmp_mo_coef(:,:), tmp_list(:)
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double precision, allocatable :: fock_energies_tmp(:), tmp_mo_coef(:,:)
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integer, allocatable :: tmp_list(:)
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! allocate(iorder(mo_num), fock_energies_tmp(mo_num), new_mo_coef(ao_num, mo_num))
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! allocate(iorder(mo_num), fock_energies_tmp(mo_num), new_mo_coef(ao_num, mo_num))
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!
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!
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@ -2006,7 +2007,7 @@ subroutine run_sort_by_fock_energies()
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else
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else
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tmp_list = list_virt
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tmp_list = list_virt
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endif
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endif
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print*,'MO class: ',trim(mo_class(tmp_list(1)))
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print*,'MO class: ', trim(mo_class(tmp_list(1)))
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allocate(iorder(tmp_list_size), fock_energies_tmp(tmp_list_size), tmp_mo_coef(ao_num,tmp_list_size))
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allocate(iorder(tmp_list_size), fock_energies_tmp(tmp_list_size), tmp_mo_coef(ao_num,tmp_list_size))
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!print*,'MOs before sorting them by f_p^p energies:'
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!print*,'MOs before sorting them by f_p^p energies:'
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