mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-02 03:15:29 +02:00
68 lines
1.5 KiB
Fortran
68 lines
1.5 KiB
Fortran
program mrcc
|
|
implicit none
|
|
read_wf = .True.
|
|
TOUCH read_wf
|
|
call run
|
|
call run_mrcc
|
|
! call run_mrcc_test
|
|
end
|
|
|
|
subroutine run
|
|
implicit none
|
|
|
|
integer :: i,j
|
|
print *, 'CAS'
|
|
print *, '==='
|
|
do i=1,N_det_cas
|
|
print *, psi_cas_coef(i,:)
|
|
call debug_det(psi_cas(1,1,i),N_int)
|
|
enddo
|
|
|
|
! print *, 'SD'
|
|
! print *, '=='
|
|
! do i=1,N_det_non_cas
|
|
! print *, psi_non_cas_coef(i,:)
|
|
! call debug_det(psi_non_cas(1,1,i),N_int)
|
|
! enddo
|
|
call write_double(6,ci_energy(1),"Initial CI energy")
|
|
end
|
|
subroutine run_mrcc_test
|
|
implicit none
|
|
integer :: i,j
|
|
double precision :: pt2
|
|
pt2 = 0.d0
|
|
do j=1,N_det
|
|
do i=1,N_det
|
|
pt2 += psi_coef(i,1)*psi_coef(j,1) * delta_ij(i,j,1)
|
|
enddo
|
|
enddo
|
|
print *, ci_energy(1)
|
|
print *, ci_energy(1)+pt2
|
|
end
|
|
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-8)
|
|
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)
|
|
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
|