mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 21:03:56 +01:00
20 lines
405 B
Fortran
20 lines
405 B
Fortran
|
program mrsc2sub
|
||
|
|
implicit none
|
||
|
|
double precision, allocatable :: energy(:)
|
||
|
|
allocate (energy(N_states))
|
||
|
|
|
||
|
|
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
|
||
|
|
mrmode = 3
|
||
|
|
|
||
|
|
read_wf = .True.
|
||
|
|
SOFT_TOUCH read_wf
|
||
|
|
call print_cas_coefs
|
||
|
|
call set_generators_bitmasks_as_holes_and_particles
|
||
|
|
call run(N_states,energy)
|
||
|
|
if(do_pt2_end)then
|
||
|
|
call run_pt2(N_states,energy)
|
||
|
|
endif
|
||
|
|
deallocate(energy)
|
||
|
|
end
|
||
|
|
|