mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-11 13:53:44 +02:00
30 lines
766 B
Fortran
30 lines
766 B
Fortran
subroutine run_mrcc
|
|
implicit none
|
|
integer :: i,j
|
|
|
|
double precision :: E_new, E_old, delta_e
|
|
integer :: iteration
|
|
E_new = 0.d0
|
|
delta_E = 1.d0
|
|
iteration = 0
|
|
do while (delta_E > 1.d-10)
|
|
iteration += 1
|
|
print *, '==========================='
|
|
print *, 'MRCC Iteration', iteration
|
|
print *, '==========================='
|
|
print *, ''
|
|
E_old = sum(ci_energy_dressed)
|
|
call write_double(6,ci_energy_dressed(1),"MRCC energy")
|
|
call diagonalize_ci_dressed
|
|
E_new = sum(ci_energy_dressed)
|
|
delta_E = dabs(E_new - E_old)
|
|
if (iteration > 20) then
|
|
exit
|
|
endif
|
|
enddo
|
|
call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
|
|
call ezfio_set_mrcc_energy(ci_energy_dressed(1))
|
|
call save_wavefunction
|
|
|
|
end
|