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| subroutine, public | states_elec_oct_m::states_elec_null (st) |
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| subroutine, public | states_elec_oct_m::states_elec_init (st, namespace, space, valence_charge, kpoints) |
| | Initialize a new states_elec_t object. More...
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| subroutine, public | states_elec_oct_m::states_elec_look (restart, nik, dim, nst, ierr) |
| | Reads the 'states' file in the restart directory, and finds out the nik, dim, and nst contained in it. More...
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| subroutine | states_elec_oct_m::states_elec_read_initial_occs (st, namespace, excess_charge, kpoints) |
| | Reads from the input file the initial occupations, if the block "Occupations" is present. Otherwise, it makes an initial guess for the occupations, maybe using the "Smearing" variable. More...
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| subroutine | states_elec_oct_m::states_elec_read_initial_spins (st, namespace) |
| | Reads, if present, the "InitialSpins" block. More...
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| subroutine, public | states_elec_oct_m::states_elec_allocate_wfns (st, mesh, wfs_type, skip, packed) |
| | Allocates the KS wavefunctions defined within a states_elec_t structure. More...
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| subroutine | states_elec_oct_m::states_elec_init_block (st, mesh, verbose, skip, packed) |
| | Initializes the data components in st that describe how the states are distributed in blocks: More...
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| subroutine, public | states_elec_oct_m::states_elec_deallocate_wfns (st) |
| | Deallocates the KS wavefunctions defined within a states_elec_t structure. More...
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| subroutine, public | states_elec_oct_m::states_elec_densities_init (st, gr) |
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| subroutine, public | states_elec_oct_m::states_elec_allocate_current (st, space, mesh) |
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| subroutine, public | states_elec_oct_m::states_elec_exec_init (st, namespace, mc) |
| | Further initializations. More...
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| subroutine, public | states_elec_oct_m::states_elec_copy (stout, stin, exclude_wfns, exclude_eigenval, special) |
| | make a (selective) copy of a states_elec_t object More...
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| subroutine, public | states_elec_oct_m::states_elec_end (st) |
| | finalize the states_elec_t object More...
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| subroutine, public | states_elec_oct_m::states_elec_generate_random (st, mesh, kpoints, ist_start_, ist_end_, ikpt_start_, ikpt_end_, normalized) |
| | randomize states More...
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| subroutine, public | states_elec_oct_m::states_elec_fermi (st, namespace, mesh, compute_spin) |
| | calculate the Fermi level for the states in this object More...
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| real(real64) function, public | states_elec_oct_m::states_elec_eigenvalues_sum (st, alt_eig) |
| | function to calculate the eigenvalues sum using occupations as weights More...
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| subroutine, public | states_elec_oct_m::states_elec_distribute_nodes (st, namespace, mc) |
| | @Brief. Distribute states over the processes for states parallelization More...
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| subroutine, public | states_elec_oct_m::states_elec_calc_quantities (gr, st, kpoints, nlcc, kinetic_energy_density, paramagnetic_current, density_gradient, density_laplacian, gi_kinetic_energy_density, st_end) |
| | calculated selected quantities More...
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| subroutine | reduce_all (grp) |
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| real(real64) function, dimension(1:3) | states_elec_oct_m::state_spin (mesh, f1) |
| | calculate the spin vector for a spinor wave function f1 More...
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| logical function, public | states_elec_oct_m::state_is_local (st, ist) |
| | check whether a given state (ist) is on the local node More...
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| logical function, public | states_elec_oct_m::state_kpt_is_local (st, ist, ik) |
| | check whether a given state (ist, ik) is on the local node More...
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| real(real64) function, public | states_elec_oct_m::states_elec_wfns_memory (st, mesh) |
| | return the memory usage of a states_elec_t object More...
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| subroutine | states_elec_oct_m::states_elec_pack (st, copy) |
| | pack the batches in this states object More...
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| subroutine | states_elec_oct_m::states_elec_unpack (st, copy) |
| | unpack the batches in this states object More...
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| subroutine | states_elec_oct_m::states_elec_write_info (st, namespace) |
| | write information about the states object More...
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| subroutine, public | states_elec_oct_m::states_elec_set_zero (st) |
| | expclicitely set all wave functions in the states to zero More...
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| integer pure function, public | states_elec_oct_m::states_elec_block_min (st, ib) |
| | return index of first state in block ib More...
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| integer pure function, public | states_elec_oct_m::states_elec_block_max (st, ib) |
| | return index of last state in block ib More...
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| integer pure function, public | states_elec_oct_m::states_elec_block_size (st, ib) |
| | return number of states in block ib More...
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| subroutine, public | states_elec_oct_m::states_elec_count_pairs (st, namespace, n_pairs, n_occ, n_unocc, is_included, is_frac_occ) |
| | number of occupied-unoccupied pairs for Casida More...
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| subroutine, public | states_elec_oct_m::occupied_states (st, namespace, ik, n_filled, n_partially_filled, n_half_filled, filled, partially_filled, half_filled) |
| | return information about occupied orbitals in many-body state More...
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| subroutine, public | states_elec_oct_m::kpoints_distribute (this, mc) |
| | distribute k-points over the nodes in the corresponding communicator More...
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| subroutine | states_elec_oct_m::states_elec_kpoints_distribution (st) |
| | Assign the start and end indices for states and kpoints, for "st_kpt_mpi_grp" communicator. More...
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| subroutine, public | states_elec_oct_m::states_elec_choose_kpoints (st, kpoints, namespace) |
| | double up k-points for SPIN_POLARIZED calculations More...
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| subroutine | print_kpoints_debug |
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| real(real64) function, dimension(1:gr%box%dim) | states_elec_oct_m::states_elec_calculate_dipole (this, gr) |
| | calculate the expectation value of the dipole moment of electrons More...
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| subroutine | states_elec_oct_m::dstates_elec_get_state2 (st, mesh, ist, iqn, psi) |
| | Write a wave function into a state_elec_t object. More...
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| subroutine | states_elec_oct_m::dstates_elec_get_state1 (st, mesh, idim, ist, iqn, psi) |
| | Write one component (dim) of a wave function into a state_elec_t object. More...
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| subroutine | states_elec_oct_m::dstates_elec_get_state4 (st, mesh, psi) |
| | get all local wave functions from a states_elec_t object More...
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| subroutine | states_elec_oct_m::dstates_elec_get_state3 (st, mesh, iqn, psi) |
| | get local wave functions for given k-point from a states_elec_t object More...
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| subroutine | states_elec_oct_m::dstates_elec_set_state2 (st, mesh, ist, iqn, psi) |
| | get local wave function for given k-point and states index from a states_elec_t object More...
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| subroutine | states_elec_oct_m::dstates_elec_set_state1 (st, mesh, idim, ist, iqn, psi) |
| | get one dimension of local wave function for given k-point and states index from a states_elec_t object More...
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| subroutine | states_elec_oct_m::dstates_elec_set_state3 (st, mesh, iqn, psi) |
| | set local wave functions for given k-point in a states_elec_t object More...
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| subroutine | states_elec_oct_m::dstates_elec_set_state4 (st, mesh, psi) |
| | set all local wave functions in a states_elec_t object More...
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| subroutine | states_elec_oct_m::dstates_elec_get_points1 (st, start_point, end_point, iqn, psi) |
| | Returns the value of all the states for given k-point in the range of points [start_point:end_point]. More...
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| subroutine | states_elec_oct_m::dstates_elec_get_points2 (st, start_point, end_point, psi) |
| | Returns the value of all the states in the range of points [start_point:end_point]. More...
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| subroutine | states_elec_oct_m::dstates_elec_generate_random_vector (mesh, st, vector, normalized, reset_seed) |
| | Generate a random vector. More...
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| subroutine | states_elec_oct_m::zstates_elec_get_state2 (st, mesh, ist, iqn, psi) |
| | Write a wave function into a state_elec_t object. More...
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| subroutine | states_elec_oct_m::zstates_elec_get_state1 (st, mesh, idim, ist, iqn, psi) |
| | Write one component (dim) of a wave function into a state_elec_t object. More...
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| subroutine | states_elec_oct_m::zstates_elec_get_state4 (st, mesh, psi) |
| | get all local wave functions from a states_elec_t object More...
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| subroutine | states_elec_oct_m::zstates_elec_get_state3 (st, mesh, iqn, psi) |
| | get local wave functions for given k-point from a states_elec_t object More...
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| subroutine | states_elec_oct_m::zstates_elec_set_state2 (st, mesh, ist, iqn, psi) |
| | get local wave function for given k-point and states index from a states_elec_t object More...
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| subroutine | states_elec_oct_m::zstates_elec_set_state1 (st, mesh, idim, ist, iqn, psi) |
| | get one dimension of local wave function for given k-point and states index from a states_elec_t object More...
|
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| subroutine | states_elec_oct_m::zstates_elec_set_state3 (st, mesh, iqn, psi) |
| | set local wave functions for given k-point in a states_elec_t object More...
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| subroutine | states_elec_oct_m::zstates_elec_set_state4 (st, mesh, psi) |
| | set all local wave functions in a states_elec_t object More...
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| subroutine | states_elec_oct_m::zstates_elec_get_points1 (st, start_point, end_point, iqn, psi) |
| | Returns the value of all the states for given k-point in the range of points [start_point:end_point]. More...
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| subroutine | states_elec_oct_m::zstates_elec_get_points2 (st, start_point, end_point, psi) |
| | Returns the value of all the states in the range of points [start_point:end_point]. More...
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| subroutine | states_elec_oct_m::zstates_elec_generate_random_vector (mesh, st, vector, normalized, reset_seed) |
| | Generate a random vector. More...
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1.9.4