mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-18 20:13:07 +01:00
30 lines
579 B
Fortran
30 lines
579 B
Fortran
program mrcepa0
|
|
implicit none
|
|
double precision, allocatable :: energy(:)
|
|
allocate (energy(N_states))
|
|
|
|
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
|
|
mrmode = 1
|
|
|
|
read_wf = .True.
|
|
SOFT_TOUCH read_wf
|
|
call set_generators_bitmasks_as_holes_and_particles
|
|
if (.True.) then
|
|
integer :: i,j
|
|
do j=1,N_states
|
|
do i=1,N_det
|
|
psi_coef(i,j) = CI_eigenvectors(i,j)
|
|
enddo
|
|
enddo
|
|
TOUCH psi_coef
|
|
endif
|
|
call print_cas_coefs
|
|
|
|
call run(N_states,energy)
|
|
if(do_pt2_end)then
|
|
call run_pt2(N_states,energy)
|
|
endif
|
|
deallocate(energy)
|
|
end
|
|
|