mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-14 16:28:29 +02:00
43 lines
904 B
Fortran
43 lines
904 B
Fortran
subroutine only_act_bitmask
|
|
implicit none
|
|
integer :: i,j,k
|
|
do k = 1, N_generators_bitmask
|
|
do j = 1, 6
|
|
do i = 1, N_int
|
|
generators_bitmask(i,1,j,k) = act_bitmask(i,1)
|
|
generators_bitmask(i,2,j,k) = act_bitmask(i,2)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
touch generators_bitmask
|
|
end
|
|
|
|
subroutine run_cisd
|
|
implicit none
|
|
integer :: i
|
|
|
|
if(pseudo_sym)then
|
|
call H_apply_cisd_sym
|
|
else
|
|
call H_apply_cisd
|
|
endif
|
|
print *, 'N_det = ', N_det
|
|
print*,'******************************'
|
|
print *, 'Energies of the states:'
|
|
do i = 1,N_states
|
|
print *, i, CI_energy(i)
|
|
enddo
|
|
if (N_states > 1) then
|
|
print*,'******************************'
|
|
print*,'Excitation energies '
|
|
do i = 2, N_states
|
|
print*, i ,CI_energy(i) - CI_energy(1)
|
|
enddo
|
|
endif
|
|
psi_coef = ci_eigenvectors
|
|
SOFT_TOUCH psi_coef
|
|
call save_wavefunction
|
|
call ezfio_set_cisd_energy(CI_energy)
|
|
|
|
end
|