diff --git a/plugins/MRCC_CASSD/mrcc_noiter.irp.f b/plugins/MRCC_CASSD/mrcc_noiter.irp.f new file mode 100644 index 00000000..949a0dab --- /dev/null +++ b/plugins/MRCC_CASSD/mrcc_noiter.irp.f @@ -0,0 +1,41 @@ +program mrcc_noiter + implicit none + read_wf = .True. + SOFT_TOUCH read_wf + 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 +