mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-04 07:05:58 +02:00
missing program
This commit is contained in:
parent
b71888f459
commit
f228b0a3a4
86
src/mo_optimization/optimization.irp.f
Normal file
86
src/mo_optimization/optimization.irp.f
Normal file
@ -0,0 +1,86 @@
|
||||
program optimization
|
||||
|
||||
read_wf = .true. ! must be True for the orbital optimization !!!
|
||||
TOUCH read_wf
|
||||
call run_optimization
|
||||
|
||||
end
|
||||
|
||||
subroutine run_optimization
|
||||
|
||||
implicit none
|
||||
|
||||
double precision :: e_cipsi, e_opt, delta_e
|
||||
integer :: nb_iter,i
|
||||
logical :: not_converged
|
||||
character (len=100) :: filename
|
||||
|
||||
PROVIDE psi_det psi_coef mo_two_e_integrals_in_map
|
||||
|
||||
not_converged = .True.
|
||||
nb_iter = 0
|
||||
|
||||
! To start from the wf
|
||||
N_det_max = max(n_det,5)
|
||||
TOUCH N_det_max
|
||||
|
||||
open(unit=10, file=trim(ezfio_filename)//'/mo_optimization/result_opt')
|
||||
write(10,*) " Ndet E_cipsi E_opt Delta_e"
|
||||
call state_average_energy(e_cipsi)
|
||||
write(10,'(I10, 3F15.7)') n_det, e_cipsi, e_cipsi, 0d0
|
||||
close(10)
|
||||
|
||||
do while (not_converged)
|
||||
print*,''
|
||||
print*,'======================'
|
||||
print*,' Cipsi step:', nb_iter
|
||||
print*,'======================'
|
||||
print*,''
|
||||
print*,'********** cipsi step **********'
|
||||
! cispi calculation
|
||||
call run_stochastic_cipsi
|
||||
|
||||
! State average energy after the cipsi step
|
||||
call state_average_energy(e_cipsi)
|
||||
|
||||
print*,''
|
||||
print*,'********** optimization step **********'
|
||||
! orbital optimization
|
||||
call run_orb_opt_trust_v2
|
||||
|
||||
! State average energy after the orbital optimization
|
||||
call state_average_energy(e_opt)
|
||||
|
||||
print*,''
|
||||
print*,'********** diff step **********'
|
||||
! Gain in energy
|
||||
delta_e = e_opt - e_cipsi
|
||||
print*, 'Gain in energy during the orbital optimization:', delta_e
|
||||
|
||||
open(unit=10, file=trim(ezfio_filename)//'/mo_optimization/result_opt', position='append')
|
||||
write(10,'(I10, 3F15.7)') n_det, e_cipsi, e_opt, delta_e
|
||||
close(10)
|
||||
|
||||
! Exit
|
||||
if (delta_e > 1d-12) then
|
||||
print*, 'WARNING, something wrong happened'
|
||||
print*, 'The gain (delta_e) in energy during the optimization process'
|
||||
print*, 'is > 0, but it must be < 0'
|
||||
print*, 'The program will exit'
|
||||
exit
|
||||
endif
|
||||
|
||||
if (n_det > n_det_max_opt) then
|
||||
print*, 'The number of determinants in the wf > n_det_max_opt'
|
||||
print*, 'The program will exit'
|
||||
exit
|
||||
endif
|
||||
|
||||
! To double the number of determinants in the wf
|
||||
N_det_max = int(dble(n_det * 2)*0.9)
|
||||
TOUCH N_det_max
|
||||
|
||||
nb_iter = nb_iter + 1
|
||||
enddo
|
||||
|
||||
end
|
Loading…
Reference in New Issue
Block a user