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https://github.com/LCPQ/quantum_package
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59 lines
1.3 KiB
Fortran
59 lines
1.3 KiB
Fortran
BEGIN_PROVIDER [ double precision,thresh_SCF ]
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implicit none
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BEGIN_DOC
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! Threshold on the convergence of the Hartree Fock energy
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_Hartree_Fock_thresh_SCF(has)
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if (has) then
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call ezfio_get_Hartree_Fock_thresh_SCF(thresh_SCF)
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else
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thresh_SCF = 1.d-10
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call ezfio_set_Hartree_Fock_thresh_SCF(thresh_SCF)
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endif
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call write_time(output_Hartree_Fock)
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call write_double(output_Hartree_Fock, thresh_SCF, &
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'thresh_SCF')
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END_PROVIDER
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BEGIN_PROVIDER [ integer, n_it_scf_max]
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implicit none
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BEGIN_DOC
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! Maximum number of SCF iterations
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_Hartree_Fock_n_it_scf_max (has)
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if (has) then
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call ezfio_get_Hartree_Fock_n_it_scf_max(n_it_scf_max)
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else
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n_it_scf_max = 30
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call ezfio_set_Hartree_Fock_n_it_scf_max(n_it_scf_max)
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ logical, do_DIIS ]
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implicit none
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BEGIN_DOC
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! If True, compute integrals on the fly
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_Hartree_Fock_DIIS(has)
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if (has) then
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call ezfio_get_Hartree_Fock_DIIS(do_DIIS)
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else
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do_DIIS = .False.
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call ezfio_set_Hartree_Fock_DIIS(do_DIIS)
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endif
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END_PROVIDER
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