2016-03-30 21:34:53 +02:00
|
|
|
program mrcc_noiter
|
|
|
|
|
implicit none
|
|
|
|
|
read_wf = .True.
|
2016-04-01 01:31:11 +02:00
|
|
|
threshold_generators = .9999d0
|
|
|
|
|
SOFT_TOUCH read_wf threshold_generators
|
2016-03-30 21:34:53 +02:00
|
|
|
call print_cas_coefs
|
|
|
|
|
call set_generators_bitmasks_as_holes_and_particles
|
|
|
|
|
call run
|
|
|
|
|
end
|
|
|
|
|
|
|
|
|
|
subroutine run
|
|
|
|
|
implicit none
|
|
|
|
|
|
|
|
|
|
double precision :: lambda
|
|
|
|
|
integer :: i,j
|
|
|
|
|
do j=1,N_states_diag
|
|
|
|
|
do i=1,N_det
|
|
|
|
|
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
SOFT_TOUCH psi_coef ci_energy_dressed
|
|
|
|
|
call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
|
|
|
|
|
call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
|
|
|
|
|
call save_wavefunction
|
|
|
|
|
|
|
|
|
|
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
|
|
|
|
|
|
