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This commit is contained in:
Yann Garniron 2017-10-12 10:06:25 +02:00
parent df26d62868
commit 8803659492
1 changed files with 27 additions and 0 deletions
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27
plugins/mrcepa0/mrcc_sto.irp.f Normal file
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program mrsc2sub
implicit none
double precision, allocatable :: energy(:)
allocate (energy(N_states))
!!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
mrmode = 4
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