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quantum_package/plugins/MRCC_CASSD/mrcc_cassd.irp.f

25 lines
416 B
Fortran

program mrcc
implicit none
if (.not.read_wf) then
print *, 'read_wf has to be true.'
stop 1
endif
call print_cas_coefs
call run_mrcc
end
subroutine print_cas_coefs
implicit none
integer :: i,j
print *, 'CAS'
print *, '==='
do i=1,N_det_cas
print *, psi_cas_coef(i,:)
call debug_det(psi_cas(1,1,i),N_int)
enddo
call write_double(6,ci_energy(1),"Initial CI energy")
end