Table of Contents

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TABLE OF CONTENTS

program pscf_pd
module iterate_mod

variable max_itr
variable error_max
variable domain
variable iter_algo
variable N_cut
procedure input_iterate_param
procedure output_iterate_param
procedure iterate_NR_startup
procedure iterate_NR
procedure make_residual
procedure Jacobian_response
procedure iterate_AM_startup

module sweep_mod

procedure input_increments
procedure output_increments
procedure increment_parameters
procedure history_setup
procedure update_history
procedure continuation

module response_pd_mod

procedure init_response_pd
procedure response_pd_omega
procedure response_pd_cell
procedure response_dstress_dcell
procedure make_correlation

module scf_mod

variable plan
procedure density_startup
procedure density
procedure solvent_density
procedure chain_density
procedure scf_stress
procedure set_omega_uniform
procedure mu_phi_chain
procedure mu_phi_solvent
procedure free_energy
procedure free_energy_FH

module chemistry_mod

module chain_mod

module step_mod

procedure init_step
procedure make_propg
procedure step_exp

module grid_mod

variable ngrid
variable rho_grid
variable omega_grid
variable ksq_grid
procedure input_grid
procedure allocate_grid
procedure make_ksq
procedure deallocate_grid
procedure G_to_fft
procedure G_to_bz
procedure max_Gabs
procedure norm

module fft_mod

type fft_plan
procedure create_fft_plan
procedure fft
procedure ifft
procedure fftc

module basis_mod

variable N_wave
variable N_star
variable G_max
variable wave
variable Gsq
variable coeff
variable star_of_wave
variable which_wave
variable star_begin
variable star_end
variable star_count
variable star_invert
variable basis_sign
variable wave_of_star
variable star_cancel
comment wave_format
procedure release_basis
procedure make_basis
procedure f_basis
procedure output_waves
procedure output_stars
procedure reorder_basis
procedure make_dGsq
procedure scattering_intensity

module unit_cell_mod

variable crystal_system
variable N_cell_param
variable cell_param
variable R_basis
variable G_basis
variable dGG_basis
procedure input_unit_cell
procedure output_unit_cell
procedure standard_cell_param
procedure make_unit_cell
procedure define_unit_cell
procedure make_G_basis

module group_mod

type symmetry_type
type group_type
procedure dot
procedure equal
procedure inverse
procedure output_symmetry
procedure output_group
procedure read_group
procedure make_group

module space_groups_mod

procedure space_groups

module grid_basis_mod

procedure basis_to_kgrid
procedure kgrid_to_basis
procedure check_symmetry

module response_mod

variable k_group
procedure response_startup
procedure response_sweep

module response_step_mod

procedure response_step_startup
procedure ps_propagate
procedure fftc_step
procedure calc_exp_grid

module extrapolate_mod

procedure extrapolate_real
procedure extrapolate_complex

module spinodal_mod

procedure rpa_homo_startup
procedure rpa_homo
procedure rpa_homo_old
procedure rpa_blend
procedure triblock_rpa_homo
procedure triblock_bimode

module rpa_mod

procedure S_block
procedure S_chain
procedure S_ideal
procedure S_inc
procedure S_rpa

module string_mod

procedure int_string

module io_mod

procedure input
procedure output
comment io_format
procedure set_io_units
procedure set_echo
procedure set_com_style
procedure set_com_use
procedure set_output_fmt

module version_mod

type version_type
procedure input_version
procedure output_version
procedure version_is
procedure version_ge

module field_io_mod

procedure input_field
procedure output_field
procedure output_field_grid

module const_mod

variable dim
variable long