2017-12-04 12:04:46 +01:00
|
|
|
program mrsc2sub
|
|
|
|
|
implicit none
|
|
|
|
|
double precision, allocatable :: energy(:)
|
|
|
|
|
allocate (energy(N_states))
|
|
|
|
|
|
|
|
|
|
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
|
|
|
|
|
mrmode = 5
|
|
|
|
|
|
2018-06-27 15:20:33 +02:00
|
|
|
threshold_generators = 1.d0
|
|
|
|
|
threshold_selectors = 1.d0
|
|
|
|
|
TOUCH threshold_generators threshold_selectors
|
|
|
|
|
|
2017-12-04 12:04:46 +01:00
|
|
|
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
|
|
|
|
|
SOFT_TOUCH psi_coef
|
|
|
|
|
endif
|
|
|
|
|
call run(N_states,energy)
|
|
|
|
|
if(do_pt2)then
|
|
|
|
|
call run_pt2(N_states,energy)
|
|
|
|
|
endif
|
|
|
|
|
deallocate(energy)
|
|
|
|
|
end
|
|
|
|
|
|
