qs_mo_types Namespace Reference

Definition and initialisation of the mo data type. More...

Classes
struct	mo_set_type
struct	mo_set_p_type
interface	read_mo_set
interface	set_mo_occupation
interface	write_mo_set
Functions
subroutine	set_mo_occupation_3 (mo_array, smear, error)
	Occupation for smeared spin polirized electronic structures with relaxed multiplicity.
subroutine	set_mo_occupation_2 (mo_array, smear, eval_deriv, error)
	Prepare an occupation of alpha and beta MOs following an Aufbau principle, i.e. allowing a change in multiplicity.
subroutine, public	duplicate_mo_set (mo_set_new, mo_set_old, error)
	allocate a new mo_set, and copy the old data
subroutine, public	allocate_mo_set (mo_set, nao, nmo, nelectron, n_el_f, maxocc, flexible_electron_count, error)
	Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are vaild). For the full initialization you need to call init_mo_set.
subroutine, public	init_mo_set (mo_set, fm_pool, name, error)
	initializes an allocated mo_set. eigenvalues, mo_coeff, occupation_numbers are valid only after this call.
subroutine, public	mo_set_restrict (mo_array, convert_dbcsr, error)
	make the beta orbitals explicitly equal to the alpha orbitals effectively copying the orbital data
subroutine, public	correct_mo_eigenvalues (mo_set, level_shift)
	Correct MO eigenvalues after MO level shifting.
subroutine, public	deallocate_mo_set (mo_set, error)
	Deallocate a wavefunction data structure.
subroutine, public	get_mo_set (mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kTS, mu, flexible_electron_count)
	Get the components of a MO set data structure.
subroutine	set_mo_occupation_1 (mo_set, smear, eval_deriv, xas_env, error)
	Smearing of the MO occupation with all kind of occupation numbers.
subroutine, public	set_mo_set (mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, uniform_occupation, kTS, mu, flexible_electron_count, error)
	Set the components of a MO set data structure.
subroutine	write_mo_set_to_restart (mo_array, particle_set, dft_section, scp, scp_env, atomic_kind_set, error)
subroutine, public	write_rt_mos_to_restart (mo_array, rt_mos, particle_set, dft_section, scp, scp_env, atomic_kind_set, error)
subroutine, public	write_mo_set_low (mo_array, particle_set, ires, rt_mos, error)
subroutine, public	wfn_restart_file_name (filename, exist, section, logger, xas, rtp, error)
subroutine	read_mo_set_from_restart (mo_array, atomic_kind_set, particle_set, para_env, id_nr, multiplicity, dft_section, scp, scp_env, natom_mismatch, error)
subroutine, public	read_rt_mos_from_restart (mo_array, rt_mos, atomic_kind_set, particle_set, para_env, id_nr, multiplicity, dft_section, error)
subroutine, public	read_mos_restart_low (mos, para_env, particle_set, natom, rst_unit, multiplicity, rt_mos, natom_mismatch, error)
	Reading the mos from apreviously defined restart file.
subroutine	write_mo_set_to_output_unit (mo_set, atomic_kind_set, particle_set, before, dft_section, spin, last, error)
	Write the MO eigenvalues, MO occupation numbers and MO mo_coeff.
Variables
CHARACTER(len=*), parameter, private	moduleN = 'qs_mo_types'

---

Detailed Description

Definition and initialisation of the mo data type.

History

• adapted to the new QS environment data structure (02.04.2002,MK)
• set_mo_occupation added (17.04.02,MK)
• correct_mo_eigenvalues added (18.04.02,MK)
• calculate_density_matrix moved from qs_scf to here (22.04.02,MK)
• mo_set_p_type added (23.04.02,MK)
• PRIVATE attribute set for TYPE mo_set_type (23.04.02,MK)
• started conversion to LSD (1.2003, Joost VandeVondele)

Author:

Matthias Krack (09.05.2001,MK)

---

Function Documentation

subroutine,public qs_mo_types::allocate_mo_set	(	TYPE(mo_set_type),pointer	mo_set,
		INTEGER,intent(in)	nao,
		INTEGER,intent(in)	nmo,
		INTEGER,intent(in)	nelectron,
		REAL(KIND=dp),intent(in)	n_el_f,
		REAL(KIND=dp),intent(in)	maxocc,
		REAL(KIND=dp),intent(in)	flexible_electron_count,
		TYPE(cp_error_type),intent(inout)	error
	)

Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are vaild). For the full initialization you need to call init_mo_set.

Parameters:

mo_set	the mo_set to allocate
nao	number of atom orbitals
nmo	number of molecular orbitals
nelectron	number of electrons
maxocc	maximum occupation of an orbital (LDA: 2, LSD:1)
flexible_electron_count	the number of electrons can be changed
error	variable to control error logging, stopping,... see module cp_error_handling

History

11.2002 splitted initialization in two phases [fawzi]

Author:

Matthias Krack

Date:

15.05.2001

Definition at line 533 of file qs_mo_types.f90.

References CPPostcondition, deallocate_mo_set(), and error.

Referenced by mp2::mp2_main(), and qs_environment::qs_init_subsys().

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subroutine,public qs_mo_types::correct_mo_eigenvalues	(	TYPE(mo_set_type),pointer	mo_set,
		REAL(KIND=dp),intent(in)	level_shift
	)

Correct MO eigenvalues after MO level shifting.

Author:

MK

Date:

19.04.2002

Version:

1.0

Definition at line 675 of file qs_mo_types.f90.

Referenced by qs_scf_methods::eigensolver(), and qs_scf_methods::simple_eigensolver().

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subroutine,public qs_mo_types::deallocate_mo_set	(	TYPE(mo_set_type),pointer	mo_set,
		TYPE(cp_error_type),intent(inout)	error
	)

Deallocate a wavefunction data structure.

Author:

MK

Date:

15.05.2001

Version:

1.0

Definition at line 699 of file qs_mo_types.f90.

References cp_fm_types::cp_fm_release(), and CPPostcondition.

Referenced by allocate_mo_set(), qs_environment_types::qs_env_release(), and qs_scf_post_gpw::wfn_mix().

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subroutine,public qs_mo_types::duplicate_mo_set	(	TYPE(mo_set_type),pointer	mo_set_new,
		TYPE(mo_set_type),pointer	mo_set_old,
		TYPE(cp_error_type),intent(inout)	error
	)

allocate a new mo_set, and copy the old data

History

Author:

Joost VandeVondele

Date:

2009-7-19

Definition at line 466 of file qs_mo_types.f90.

References cp_dbcsr_interface::cp_dbcsr_copy(), cp_fm_types::cp_fm_create(), and CPPostcondition.

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subroutine,public qs_mo_types::get_mo_set	(	TYPE(mo_set_type),pointer	mo_set,
		REAL(KIND=dp),intent(out),optional	maxocc,
		INTEGER,intent(out),optional	homo,
		INTEGER,intent(out),optional	lfomo,
		INTEGER,intent(out),optional	nao,
		INTEGER,intent(out),optional	nelectron,
		REAL(KIND=dp),intent(out),optional	n_el_f,
		INTEGER,intent(out),optional	nmo,
		REAL(KIND=dp),dimension(:),optional,pointer	eigenvalues,
		REAL(KIND=dp),dimension(:),optional,pointer	occupation_numbers,
		TYPE(cp_fm_type),optional,pointer	mo_coeff,
		TYPE(cp_dbcsr_type),optional,pointer	mo_coeff_b,
		LOGICAL,intent(out),optional	uniform_occupation,
		REAL(KIND=dp),intent(out),optional	kTS,
		REAL(KIND=dp),intent(out),optional	mu,
		REAL(KIND=dp),intent(out),optional	flexible_electron_count
	)

Get the components of a MO set data structure.

Author:

MK

Date:

22.04.2002

Version:

1.0

Definition at line 735 of file qs_mo_types.f90.

Referenced by xc_pot_saop::add_saop_pot(), admm_types::admm_env_create(), rt_propagation::apply_delta_pulse(), rt_propagation::apply_delta_pulse_periodic(), qs_block_davidson_types::block_davidson_allocate(), qs_dftb_matrices::build_dftb_ks_matrix(), scptb_ks_matrix::build_scptb_ks_matrix(), se_fock_matrix_mpi::build_se_fock_matrix(), se_fock_matrix_ga::build_se_fock_matrix(), admm_methods::calc_aux_mo_derivs_none(), et_coupling::calc_et_coupling(), qs_ks_methods::calc_v_sic_rspace(), rt_propagation_utils::calculate_dp_imag(), qs_initial_guess::calculate_first_density_matrix(), qs_pdos::calculate_projected_dos(), qs_ks_methods::calculate_w_matrix_ot(), qs_ks_methods::calculate_w_matrix_roks(), xas_methods::cls_assign_core_states(), xas_methods::cls_calculate_spectrum(), xas_tp_scf::cls_prepare_states(), qs_tddfpt_utils::co_initial_guess(), s_square_methods::compute_s_square(), qs_linres_current::current_build_chi_many_centers(), qs_linres_current::current_build_chi_one_center(), qs_linres_current::current_build_current(), qs_linres_current_utils::current_env_init(), qs_scf_diagonalization::diag_subspace_allocate(), qs_scf_diagonalization::do_block_krylov_diag(), qs_scf_diagonalization::do_ot_diag(), qs_scf_diagonalization::do_roks_diag(), qs_scf_diagonalization::do_scf_diag_subspace(), ep_methods::ep_calc_w_matrix_full(), ep_methods::ep_env_calc_e0(), ep_methods::ep_env_finish_qs_init(), ep_methods::ep_env_init_low(), ep_methods::ep_env_transfer_psi0(), optbas_opt_utils::evaluate_fval(), xas_restart::find_excited_core_orbital(), admm_methods::fit_mo_coeffs_diag(), admm_methods::fit_mo_coeffs_no_diag(), admm_methods::fit_mo_coeffs_none(), xc_pot_saop::gapw_add_atomic_saop_pot(), qs_scf_block_davidson::generate_extended_space(), qs_scf_block_davidson::generate_extended_space_sparse(), qs_pdos::generate_virtual_mo(), harris_functional::harris_eigenvalue_summation(), qs_scf::init_scf_loop(), qs_scf::init_scf_run(), qs_linres_issc_utils::issc_env_init(), qs_linres_issc_utils::issc_issc(), qs_linres_op::issc_operators(), qs_linres_issc_utils::issc_response(), qs_scf_lanczos::krylov_space_allocate(), qs_linres_methods::linres_localize(), qs_linres_methods::linres_read_restart(), qs_linres_methods::linres_solver(), qs_linres_methods::linres_write_restart(), qs_ks_methods::low_spin_roks(), qs_mo_methods::make_mo_eig(), preconditioner::make_preconditioner(), admm_methods::merge_mo_derivs_diag(), admm_methods::merge_mo_derivs_no_diag(), mp2_gpw::mp2_gpw_main(), qs_matrix_pools::mpools_rebuild_fm_pools(), qs_moments::op_orbbas(), qs_moments::op_orbbas_rtp(), qs_ot_scf::ot_scf_init(), qs_ot_scf::ot_scf_mini(), qs_p_env_methods::p_env_create(), qs_p_env_methods::p_env_psi0_changed(), ep_methods::p_op_ep(), qs_p_env_methods::p_op_l2_fawzi(), preconditioner::prepare_preconditioner(), admm_methods::purify_density_matrix_cauchy(), admm_methods::purify_dm_cauchy_blocked(), hfx_admm_utils::pw_hfx(), ep_methods::qs_check_i_alloc(), qs_diis::qs_diis_b_step(), qs_efield_berry::qs_efield_mo_derivatives(), qs_force::qs_forces(), qs_ks_methods::qs_ks_build_kohn_sham_matrix(), qs_ks_apply_restraints::qs_ks_s2_restraint(), qs_loc_methods::qs_loc_driver(), qs_loc_utils::qs_loc_env_init(), qs_loc_utils::qs_loc_init(), qs_moments::qs_moment_berry_phase(), qs_vxc::qs_vxc_create(), xc_adiabatic_methods::rescale_MCY3_pade(), rt_propagation_types::rt_prop_create(), rt_propagation::rt_prop_setup(), rtp_admm_methods::rtp_fit_mo_coeffs_none(), rtp_admm_methods::rtp_purify_dm_cauchy(), qs_scf::scf_env_check_i_alloc(), qs_scf::scf_env_initial_rho_setup(), qs_scf_post_se::scf_post_calculation_se(), set_mo_occupation_3(), qs_ks_methods::sic_explicit_orbitals(), xas_methods::spectrum_dip_len(), xas_methods::spectrum_dip_vel(), stm_images::th_stm_image(), qs_wf_history_methods::wfi_extrapolate(), qs_wf_history_methods::wfs_update(), xas_methods::xas(), xas_methods::xas_env_init(), xas_methods::xas_print_cubes(), xas_restart::xas_read_restart(), xas_restart::xas_write_restart(), and xas_tp_scf::xes_scf_once().

subroutine,public qs_mo_types::init_mo_set	(	TYPE(mo_set_type),pointer	mo_set,
		TYPE(cp_fm_pool_type),pointer	fm_pool,
		CHARACTER(LEN=*),intent(in)	name,
		TYPE(cp_error_type),intent(inout)	error
	)

initializes an allocated mo_set. eigenvalues, mo_coeff, occupation_numbers are valid only after this call.

Parameters:

mo_set	the mo_set to initialize
fm_pool	a pool out which you initialize the mo_set
error	variable to control error logging, stopping,... see module cp_error_handling

History

11.2002 rewamped [fawzi]

Author:

Fawzi Mohamed

Definition at line 587 of file qs_mo_types.f90.

References cp_fm_types::cp_fm_get_info(), CPPostcondition, and set_mo_occupation_1().

Referenced by optbas_fenv_manipulation::allocate_mo_sets().

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subroutine,public qs_mo_types::mo_set_restrict	(	TYPE(mo_set_p_type),dimension(:),pointer	mo_array,
		LOGICAL,intent(in),optional	convert_dbcsr,
		TYPE(cp_error_type),intent(inout)	error
	)

make the beta orbitals explicitly equal to the alpha orbitals effectively copying the orbital data

Parameters:

mo_se

t

History

10.2004 created [Joost VandeVondele]

Definition at line 630 of file qs_mo_types.f90.

References timings::timeset().

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subroutine qs_mo_types::read_mo_set_from_restart	(	TYPE(mo_set_p_type),dimension(:),pointer	mo_array,
		TYPE(atomic_kind_type),dimension(:),pointer	atomic_kind_set,
		TYPE(particle_type),dimension(:),pointer	particle_set,
		TYPE(cp_para_env_type),pointer	para_env,
		INTEGER,intent(in)	id_nr,
		INTEGER,intent(in)	multiplicity,
		TYPE(section_vals_type),pointer	dft_section,
		LOGICAL,intent(in)	scp,
		TYPE(scp_environment_type),pointer	scp_env,
		LOGICAL,intent(out),optional	natom_mismatch,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 1406 of file qs_mo_types.f90.

References cp_files::close_file(), error, scp_restarts::read_aux_coeff_set(), read_mos_restart_low(), timings::timeset(), and wfn_restart_file_name().

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subroutine,public qs_mo_types::read_mos_restart_low	(	TYPE(mo_set_p_type),dimension(:),pointer	mos,
		TYPE(cp_para_env_type),pointer	para_env,
		TYPE(particle_type),dimension(:),pointer	particle_set,
		INTEGER,intent(in)	natom,
		INTEGER,intent(in)	rst_unit,
		INTEGER,intent(in),optional	multiplicity,
		TYPE(cp_fm_p_type),dimension(:),optional,pointer	rt_mos,
		LOGICAL,intent(out),optional	natom_mismatch,
		TYPE(cp_error_type),intent(inout)	error
	)

Reading the mos from apreviously defined restart file.

History

12.2007 created [MI]

Author:

MI

Definition at line 1560 of file qs_mo_types.f90.

References cp_fm_types::cp_fm_set_all(), cp_fm_types::cp_fm_set_submatrix(), CPPostcondition, error, qs_dftb_utils::get_dftb_atom_param(), and basis_set_types::get_gto_basis_set().

Referenced by read_mo_set_from_restart(), and read_rt_mos_from_restart().

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subroutine,public qs_mo_types::read_rt_mos_from_restart	(	TYPE(mo_set_p_type),dimension(:),pointer	mo_array,
		TYPE(cp_fm_p_type),dimension(:),pointer	rt_mos,
		TYPE(atomic_kind_type),dimension(:),pointer	atomic_kind_set,
		TYPE(particle_type),dimension(:),pointer	particle_set,
		TYPE(cp_para_env_type),pointer	para_env,
		INTEGER,intent(in)	id_nr,
		INTEGER,intent(in)	multiplicity,
		TYPE(section_vals_type),pointer	dft_section,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 1487 of file qs_mo_types.f90.

References cp_files::close_file(), error, read_mos_restart_low(), timings::timeset(), and wfn_restart_file_name().

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subroutine qs_mo_types::set_mo_occupation_1	(	TYPE(mo_set_type),pointer	mo_set,
		TYPE(smear_type),optional,pointer	smear,
		REAL(KIND=dp),dimension(:),optional,pointer	eval_deriv,
		TYPE(xas_environment_type),optional,pointer	xas_env,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Smearing of the MO occupation with all kind of occupation numbers.

Author:

Matthias Krack

Date:

17.04.2002 (v1.0), 26.08.2008 (v1.1)

Version:

1.1

Parameters:

mo_set	MO dataset structure
smear	optional smearing information
eval_deriv	on entry the derivative of the KS energy wrt to the occupation number on exit the derivative of the full free energy (i.e. KS and entropy) wrt to the eigenvalue

Definition at line 783 of file qs_mo_types.f90.

References CPPostcondition, fermi_utils::FermiFixed(), xas_env_types::get_xas_env(), input_constants::smear_energy_window, and timings::timeset().

Referenced by init_mo_set(), and set_mo_occupation_2().

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subroutine qs_mo_types::set_mo_occupation_2	(	TYPE(mo_set_p_type),dimension(:),pointer	mo_array,
		TYPE(smear_type),pointer	smear,
		REAL(KIND=dp),dimension(:),optional,pointer	eval_deriv,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Prepare an occupation of alpha and beta MOs following an Aufbau principle, i.e. allowing a change in multiplicity.

Author:

Matthias Krack (MK)

Date:

25.01.2010 (MK)

Version:

1.0

Definition at line 298 of file qs_mo_types.f90.

References set_mo_occupation_1(), set_mo_occupation_3(), and timings::timeset().

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subroutine qs_mo_types::set_mo_occupation_3	(	TYPE(mo_set_p_type),dimension(:),pointer	mo_array,
		TYPE(smear_type),pointer	smear,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Occupation for smeared spin polirized electronic structures with relaxed multiplicity.

Author:

MI

Date:

10.03.2011 (MI)

Version:

1.0

Definition at line 163 of file qs_mo_types.f90.

References CPPostcondition, fermi_utils::FermiFixed(), get_mo_set(), set_mo_set(), and timings::timeset().

Referenced by set_mo_occupation_2().

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subroutine,public qs_mo_types::set_mo_set	(	TYPE(mo_set_type),pointer	mo_set,
		REAL(KIND=dp),intent(in),optional	maxocc,
		INTEGER,intent(in),optional	homo,
		INTEGER,intent(in),optional	lfomo,
		INTEGER,intent(in),optional	nao,
		INTEGER,intent(in),optional	nelectron,
		REAL(KIND=dp),intent(in),optional	n_el_f,
		INTEGER,intent(in),optional	nmo,
		REAL(KIND=dp),dimension(:),optional,pointer	eigenvalues,
		REAL(KIND=dp),dimension(:),optional,pointer	occupation_numbers,
		LOGICAL,intent(in),optional	uniform_occupation,
		REAL(KIND=dp),intent(in),optional	kTS,
		REAL(KIND=dp),intent(in),optional	mu,
		REAL(KIND=dp),intent(in),optional	flexible_electron_count,
		TYPE(cp_error_type),intent(inout)	error
	)

Set the components of a MO set data structure.

Author:

MK

Date:

22.04.2002

Version:

1.0

Definition at line 1037 of file qs_mo_types.f90.

References CPPostcondition, and error.

Referenced by set_mo_occupation_3().

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subroutine,public qs_mo_types::wfn_restart_file_name	(	CHARACTER(LEN=default_path_length),intent(out)	filename,
		LOGICAL,intent(out)	exist,
		TYPE(section_vals_type),pointer	section,
		TYPE(cp_logger_type),pointer	logger,
		LOGICAL,intent(in),optional	xas,
		LOGICAL,intent(in),optional	rtp,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 1359 of file qs_mo_types.f90.

References input_section_types::section_vals_get_subs_vals().

Referenced by read_mo_set_from_restart(), and read_rt_mos_from_restart().

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subroutine,public qs_mo_types::write_mo_set_low	(	TYPE(mo_set_p_type),dimension(:),pointer	mo_array,
		TYPE(particle_type),dimension(:),pointer	particle_set,
		INTEGER	ires,
		TYPE(cp_fm_p_type),dimension(:),optional,pointer	rt_mos,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 1213 of file qs_mo_types.f90.

References cp_fm_types::cp_fm_get_info(), cp_fm_types::cp_fm_write_unformatted(), CPPostcondition, qs_dftb_utils::get_dftb_atom_param(), basis_set_types::get_gto_basis_set(), and timings::timeset().

Referenced by write_mo_set_to_restart(), and write_rt_mos_to_restart().

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subroutine qs_mo_types::write_mo_set_to_output_unit	(	TYPE(mo_set_type),pointer	mo_set,
		TYPE(atomic_kind_type),dimension(:),pointer	atomic_kind_set,
		TYPE(particle_type),dimension(:),pointer	particle_set,
		INTEGER,intent(in)	before,
		TYPE(section_vals_type),pointer	dft_section,
		CHARACTER(LEN=*),intent(in),optional	spin,
		LOGICAL,intent(in),optional	last,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Write the MO eigenvalues, MO occupation numbers and MO mo_coeff.

Author:

MK

Date:

15.05.2001

History:

• Optionally print Cartesian MOs (20.04.2005,MK)

Variables

• after : Number of digits after point.
• before: Number of digits before point.

Version:

1.0

Definition at line 1917 of file qs_mo_types.f90.

References orbital_symbols::cgf_symbol(), string_utilities::compress(), cp_fm_types::cp_fm_get_info(), cp_fm_types::cp_fm_get_submatrix(), cp_output_handling::cp_p_file, CPPostcondition, error, physcon::evolt, qs_dftb_utils::get_dftb_atom_param(), basis_set_types::get_gto_basis_set(), orbital_pointers::indco, and orbital_transformation_matrices::orbtramat.

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subroutine qs_mo_types::write_mo_set_to_restart	(	TYPE(mo_set_p_type),dimension(:),pointer	mo_array,
		TYPE(particle_type),dimension(:),pointer	particle_set,
		TYPE(section_vals_type),pointer	dft_section,
		LOGICAL,intent(in)	scp,
		TYPE(scp_environment_type),optional,pointer	scp_env,
		TYPE(atomic_kind_type),dimension(:),optional,pointer	atomic_kind_set,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 1089 of file qs_mo_types.f90.

References cp_dbcsr_operations::copy_dbcsr_to_fm(), cp_output_handling::cp_p_file, error, timings::timeset(), and write_mo_set_low().

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subroutine,public qs_mo_types::write_rt_mos_to_restart	(	TYPE(mo_set_p_type),dimension(:),pointer	mo_array,
		TYPE(cp_fm_p_type),dimension(:),pointer	rt_mos,
		TYPE(particle_type),dimension(:),pointer	particle_set,
		TYPE(section_vals_type),pointer	dft_section,
		LOGICAL,intent(in)	scp,
		TYPE(scp_environment_type),optional,pointer	scp_env,
		TYPE(atomic_kind_type),dimension(:),optional,pointer	atomic_kind_set,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 1156 of file qs_mo_types.f90.

References cp_output_handling::cp_p_file, error, timings::timeset(), and write_mo_set_low().

Referenced by rt_propagation_output::rt_prop_output().

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Variable Documentation

CHARACTER(len=*),parameter,private qs_mo_types::moduleN = 'qs_mo_types'

Definition at line 84 of file qs_mo_types.f90.