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QuantumPackage/src/casscf/casscf.irp.f

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program casscf
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implicit none
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
no_vvvv_integrals = .True.
SOFT_TOUCH no_vvvv_integrals
call run
end
subroutine run
implicit none
double precision :: energy_old, energy
logical :: converged
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integer :: iteration
converged = .False.
energy = 0.d0
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mo_label = "MCSCF"
iteration = 1
do while (.not.converged)
call run_cipsi
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energy_old = energy
energy = eone+etwo+ecore
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call write_time(6)
call write_int(6,iteration,'CAS-SCF iteration')
call write_double(6,energy,'CAS-SCF energy')
call write_double(6,energy_improvement, 'Predicted energy improvement')
converged = dabs(energy_improvement) < thresh_scf
mo_coef = NewOrbs
call save_mos
call map_deinit(mo_integrals_map)
N_det = 1
iteration += 1
FREE mo_integrals_map mo_two_e_integrals_in_map psi_det psi_coef
SOFT_TOUCH mo_coef N_det
enddo
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end