All about wavefunctions (actually orbitals) for the molecular system written by Yajiang Hao in 2014 editted by Ludger Inhester, Kota Hanasaki, Sang-Kil Son in 2014-2015
USAGE: type(WF_data) :: F call construct_WF_data( P, A, G, B, F ) ! create F call SCF_procedure( P, A, G, B, F ) ! calculate MO and E (in scf.f90) call calculate_gradient( P, A, G, B, F ) ! calculate grad. (in gradient.f90)
WF_data contains all information of SCF results. The main quantities are: - total energy = F%E_tot - molecular orbitals: stored in F%LC(:,:) - orbital energies: stored in F%CE(:) - gradients: stored in F%grad(:)
wave function data
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| integer, | public | :: | n_nuc | ||||
| integer, | public | :: | n_basis | ||||
| integer, | public | :: | nr_basis | ||||
| integer, | public | :: | n_grid | ||||
| integer, | public | :: | n_mo | ||||
| integer, | public | :: | homo_idx | ||||
| integer, | public | :: | nopen | ||||
| integer, | public | :: | multp | ||||
| integer, | public | :: | csf_num | ||||
| real(kind=long), | public, | allocatable | :: | fidelity(:) | |||
| real(kind=long), | public, | allocatable | :: | fidelityb(:) | |||
| integer, | public, | allocatable | :: | n_occ(:) | |||
| integer, | public, | allocatable | :: | n_occ_old(:) | |||
| integer, | public, | allocatable | :: | irrep_mo(:) | |||
| integer, | public | :: | state_irrep | ||||
| real(kind=long), | public, | allocatable | :: | f_occ(:) | |||
| real(kind=long), | public, | allocatable | :: | d(:,:) | |||
| real(kind=long), | public, | allocatable | :: | d_old(:,:) | |||
| real(kind=long), | public, | allocatable | :: | d_old2(:,:) | |||
| real(kind=long), | public, | allocatable | :: | ce(:) | |||
| real(kind=long), | public, | allocatable | :: | lc(:,:) | |||
| real(kind=long), | public, | allocatable | :: | h(:,:) | |||
| real(kind=long), | public, | allocatable | :: | h0(:,:) | |||
| real(kind=long), | public, | allocatable | :: | h0_mo(:,:) | |||
| real(kind=long), | public, | allocatable | :: | h_old(:,:) | |||
| real(kind=long), | public, | allocatable | :: | levelshift(:) | |||
| integer, | public, | allocatable | :: | n_occ_a(:) | |||
| integer, | public, | allocatable | :: | n_occ_b(:) | |||
| real(kind=long), | public, | allocatable | :: | f_occ_a(:) | |||
| real(kind=long), | public, | allocatable | :: | f_occ_b(:) | |||
| real(kind=long), | public, | allocatable | :: | h_a(:,:) | |||
| real(kind=long), | public, | allocatable | :: | h_b(:,:) | |||
| real(kind=long), | public, | allocatable | :: | lc_a(:,:) | |||
| real(kind=long), | public, | allocatable | :: | lc_b(:,:) | |||
| real(kind=long), | public, | allocatable | :: | ce_a(:) | |||
| real(kind=long), | public, | allocatable | :: | ce_b(:) | |||
| real(kind=long), | public, | allocatable | :: | d_a(:,:) | |||
| real(kind=long), | public, | allocatable | :: | d_b(:,:) | |||
| real(kind=long), | public, | allocatable | :: | d_old_a(:,:) | |||
| real(kind=long), | public, | allocatable | :: | d_old_b(:,:) | |||
| real(kind=long), | public, | allocatable | :: | h_old_a(:,:) | |||
| real(kind=long), | public, | allocatable | :: | h_old_b(:,:) | |||
| real(kind=long), | public, | allocatable | :: | focka(:,:) | |||
| real(kind=long), | public, | allocatable | :: | fockb(:,:) | |||
| real(kind=long), | public, | allocatable | :: | da(:,:) | |||
| real(kind=long), | public, | allocatable | :: | db(:,:) | |||
| real(kind=long), | public, | allocatable | :: | errsave(:,:,:) | |||
| real(kind=long), | public, | allocatable | :: | hsave(:,:,:) | |||
| integer, | public | :: | nsave | = | 0 | ||
| real(kind=long), | public, | allocatable | :: | dsave(:,:,:) | |||
| real(kind=long), | public, | allocatable | :: | v_jsave(:,:) | |||
| real(kind=long), | public, | allocatable | :: | rho(:) | |||
| real(kind=long), | public, | allocatable | :: | rho_old(:) | |||
| real(kind=long), | public, | allocatable | :: | v_eff(:) | |||
| real(kind=long), | public, | allocatable | :: | v_old(:) | |||
| real(kind=long), | public, | allocatable | :: | v_ext(:) | |||
| real(kind=long), | public, | allocatable | :: | v_j(:) | |||
| real(kind=long), | public, | allocatable | :: | v_xc(:) | |||
| real(kind=long), | public, | allocatable | :: | v_xc_old(:) | |||
| real(kind=long), | public, | allocatable | :: | spin_density(:) | |||
| real(kind=long), | public, | allocatable | :: | v_xc_a(:) | |||
| real(kind=long), | public, | allocatable | :: | v_xc_b(:) | |||
| real(kind=long), | public, | allocatable | :: | v_eff_a(:) | |||
| real(kind=long), | public, | allocatable | :: | v_eff_b(:) | |||
| real(kind=long), | public, | allocatable | :: | rho_ini(:) | |||
| real(kind=long), | public, | allocatable | :: | lc_ini(:,:) | |||
| real(kind=long), | public, | allocatable | :: | lc_ini_b(:,:) | |||
| real(kind=long), | public, | allocatable | :: | basis_ini(:,:) | |||
| real(kind=long), | public, | allocatable | :: | strans(:,:) | |||
| real(kind=long), | public | :: | e | ||||
| real(kind=long), | public | :: | e_old | ||||
| real(kind=long), | public | :: | e_old2 | ||||
| real(kind=long), | public | :: | d_rho | ||||
| real(kind=long), | public | :: | d_rho_old | ||||
| real(kind=long), | public | :: | e_nuc | ||||
| real(kind=long), | public | :: | e_tot | ||||
| real(kind=long), | public | :: | e_ext | ||||
| real(kind=long), | public | :: | e_j | ||||
| real(kind=long), | public | :: | e_x | ||||
| real(kind=long), | public | :: | e_c | ||||
| real(kind=long), | public | :: | e_xc_int | ||||
| real(kind=long), | public | :: | e_ts | ||||
| real(kind=long), | public | :: | e_sum_orb | ||||
| real(kind=long), | public | :: | chem_pot | ||||
| real(kind=long), | public | :: | e_long_range(3) | ||||
| real(kind=long), | public, | allocatable | :: | partial_charge(:) | |||
| real(kind=long), | public, | allocatable | :: | q_a(:) | |||
| real(kind=long), | public, | allocatable | :: | dipole_a(:,:) | |||
| logical, | public | :: | switch_diis_on | ||||
| logical, | public | :: | switch_rstrct_on | ||||
| logical, | public | :: | switch_levelshift_off | ||||
| logical, | public | :: | switch_soscf_on | ||||
| logical, | public | :: | yes_mom | ||||
| real(kind=long), | public, | allocatable | :: | grad(:) | |||
| integer(kind=1), | public | :: | iscfstate | = | 0 | ||
| integer, | public | :: | ierr_o | ||||
| integer, | public | :: | n_iter_o | ||||
| real(kind=long), | public | :: | avgsqrovlp_w_refmo_o | ||||
| real(kind=long), | public | :: | prod_overlap | ||||
| real(kind=long), | public, | allocatable | :: | partialpopulation_m(:) | |||
| real(kind=long), | public, | allocatable | :: | partialpopulation_l(:) | |||
| real(kind=long), | public, | allocatable | :: | partialpopulation_g(:) | |||
| real(kind=long), | public, | allocatable | :: | partialpopulation_g1(:) | |||
| real(kind=long), | public, | allocatable | :: | omin(:,:) | |||
| real(kind=long), | public, | allocatable | :: | smin(:,:) | |||
| integer, | public, | allocatable | :: | min_info(:,:) | |||
| real(kind=long), | public, | allocatable | :: | ce_grad(:,:) | |||
| logical, | public | :: | f_occ_given |
XXX real(long),allocatable :: partialPopulation(:) ! Loewdin or Mulliken population. Removed on 28.07.2015 to replace with 4 types of charges |
|||
| integer, | public, | allocatable | :: | acceptable_convergenceat(:,:) | |||
| logical, | public, | allocatable | :: | apply_looser_threshold(:,:) | |||
| type(average_occ), | public, | allocatable | :: | av_occ(:) | |||
| real(kind=long), | public, | allocatable | :: | p_not_frozen(:,:) | |||
| integer, | public, | allocatable | :: | frozen_mo(:) | |||
| real(kind=long), | public | :: | random_scale | ||||
| real(kind=long), | public, | allocatable | :: | teint(:) | |||
| real(kind=long), | public, | allocatable | :: | teint_three_active(:) | |||
| real(kind=long), | public, | allocatable | :: | teint_abij(:) | |||
| real(kind=long), | public, | allocatable | :: | teint_abcd(:) | |||
| real(kind=long), | public, | allocatable | :: | teint_aibj(:) | |||
| real(kind=long), | public, | allocatable | :: | teint_ccij(:) | |||
| real(kind=long), | public, | allocatable | :: | teint_cicj(:) | |||
| real(kind=long), | public, | allocatable | :: | teint_cdij(:) | |||
| real(kind=long), | public, | allocatable | :: | teint_cidj(:) | |||
| real(kind=long), | public, | allocatable | :: | teint_cdei(:) | |||
| integer, | public | :: | ncore | ||||
| real(kind=long), | public, | allocatable | :: | e_cis(:) | |||
| real(kind=long), | public, | allocatable | :: | c_cis(:,:) | |||
| real(kind=long), | public, | allocatable | :: | c_cis_old(:,:) | |||
| real(kind=long), | public, | allocatable | :: | lc_old(:,:) | |||
| integer, | public, | allocatable | :: | cis_excitation(:,:) | |||
| logical, | public | :: | yes_calculate_ci_overlap | ||||
| logical, | public | :: | yes_reinit | ||||
| real(kind=long), | public, | allocatable | :: | e_ci(:) | |||
| real(kind=long), | public, | allocatable | :: | c_ci(:,:) | |||
| real(kind=long), | public, | allocatable | :: | o_ci(:,:) | |||
| real(kind=long), | public, | allocatable | :: | occ_overlap(:) | |||
| integer, | public, | allocatable | :: | occs_ci(:,:) | |||
| real(kind=long), | public, | allocatable | :: | d_ci(:,:) | |||
| integer, | public | :: | state | ||||
| logical, | public | :: | yes_converged |
in case the number of basis functions has changed dynamically due to out-projection of high overlap matrix eigenvalues we here adapt the wavefunction object, so that we can smoothly continue the calculation
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(basis), | intent(in) | :: | b | |||
| type(wf_data), | intent(inout) | :: | f |
print out density of states (DOS)
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(wf_data), | intent(in) | :: | f | |||
| integer, | intent(in) | :: | output | |||
| real(kind=long), | intent(in), | optional | :: | de_ev |
purges Wave function data
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(wf_data), | intent(inout) | :: | f |
prepares the overlap matrix of the current molecular orbitals to a minimal orbital set based on numerical atomic orbitals
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(param), | intent(in) | :: | p | |||
| type(atom_set), | intent(in) | :: | a(:) | |||
| type(grid3d), | intent(in) | :: | g | |||
| type(basis), | intent(in) | :: | b | |||
| type(wf_data), | intent(inout) | :: | f |
print projection information
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | info(:,:) | |||
| real(kind=long), | intent(in) | :: | omin(:,:) | |||
| real(kind=long), | intent(in) | :: | smin(:,:) | |||
| integer, | intent(in) | :: | atom | |||
| integer, | intent(in) | :: | iout |