2019-06-24 16:42:16 +02:00
|
|
|
program casscf
|
2019-06-24 15:32:26 +02:00
|
|
|
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
|
2019-06-24 17:03:27 +02:00
|
|
|
double precision :: energy_old, energy
|
|
|
|
|
logical :: converged
|
2019-06-26 00:51:47 +02:00
|
|
|
integer :: iteration
|
2019-06-24 17:03:27 +02:00
|
|
|
converged = .False.
|
|
|
|
|
|
|
|
|
|
energy = 0.d0
|
2019-06-26 00:51:47 +02:00
|
|
|
mo_label = "MCSCF"
|
|
|
|
|
iteration = 1
|
|
|
|
|
do while (.not.converged)
|
2019-06-24 17:03:27 +02:00
|
|
|
call run_cipsi
|
2019-06-25 19:10:50 +02:00
|
|
|
|
2019-06-24 17:03:27 +02:00
|
|
|
energy_old = energy
|
|
|
|
|
energy = eone+etwo+ecore
|
2019-06-26 00:51:47 +02:00
|
|
|
|
|
|
|
|
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
|
2019-06-24 16:42:16 +02:00
|
|
|
|
2019-06-24 15:32:26 +02:00
|
|
|
end
|
