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<H1><A ID="SECTION00070000000000000000">
6 The routines of the PHonon package</A>
</H1>
<P>
The routines of the <TT>PHonon</TT> package can be divided in groups of
related task. There are high level drivers that call the
routines that do the actual work and low level routines that make
a single task. Note that the phonon code is tightly integrated in the QE
package, so it uses the routines provided by the
<TT>Modules</TT> or by the <TT>PW/src</TT> directories. Only a brief comment
on the purpose and the use of the routines can be found here. More details
might be written inside the routines themselves. We report here the name of the
file that contains the routines. Each file might contain more than one
routine. Unfortunately sometimes there is no correspondence between the name of
the file and the name of the routine. This is mainly for historical reasons.
We adopt the following convention: if the file and the routine contained inside
have the same name we report only the filename; if the file contains a single
routine with a different name or more than one routine, we report in
parenthesis the routine name.
<P>
Modules that contain the variables used by <TT>ph.x</TT>:
<P>
<PRE>
phcom.f90 Almost all global variables are here.
elph.f90 Variables needed for the electron-phonon part.
ramanm.f90 Variables for Raman calculation.
</PRE>
<P>
Global variables allocation and deallocation. Note that some
variables are allocated by <TT>phq_readin</TT> and by <TT>ph_restart</TT>.
<P>
<PRE>
allocate_phq.f90 This is the main allocation routine in which almost
all global variables are allocated. It needs only the
dimensions defined in pw.x.
allocate_part.f90 Allocate quantities for the partial computation of
the dynamical matrix. It is called in phq_readin.
allocate_pert.f90 Allocate the symmetry matrices in the basis of the
modes. It needs the maximun number of perturbations.
deallocate_part.f90 Deallocate the variables allocated by allocate part.
deallocate_phq.f90 Deallocate all the ph.x variables allocated in
allocate_phq. The variables allocated in phq_readin
or ph_restart should be deallocated by destroy_status_run,
contained in ph_restart.
clean_pw_ph.f90 Clean all variables of pw.x and of ph.x. Used to
reinitialize the calculation at each q.
</PRE>
<P>
Starting point and main programs. The directory <TT>PHonon/PH</TT> contains
seven executables whose main programs are:
<P>
<PRE>
phonon.f90 This is the main program of ph.x
q2r.f90 This is the main program of q2r.x
matdyn.f90 This is the main program of matdyn.x
dynmat.f90 This is the main program of dynmat.x
fqha.f90 This is the main program for fqha.x
dvscf_q2r.f90 This is the main program for dvscf_q2r.x
postahc.f90 This is the main program for postahc.x
</PRE>
<P>
Reading input, pseudopotentials, and files written by <TT>pw.x</TT>:
<P>
<PRE>
phq_readin.f90 This is the routine that reads the input, the PP and
the punch file of pw.x.
bcast_ph_input.f90 This routine broadcasts the input variables to all
processors.
save_ph_input.f90 (save_ph_input_variables) A few input variables are
changed by the ph.x code and are saved by this routine.
(restore_ph_input_variables) this routine restores the
saved variables.
(clean_input_variables) deallocate the saved variables.
</PRE>
<P>
Check the initial status of the calculation and decide what has to be
computed:
<P>
<PRE>
check_initial_status.f90 Tests the initial status of the calculation,
prepare or reads the mesh of q points and the
irreps, divide the work among images and creates
the necessary directories in outdir.
(image_q_irr) Divide the work among several images.
(collect_grid_files) Copy the files produced by images in
the .phsave directory of the image0.
check_if_partial_dyn.f90 Control partial calculations in phonon.
check_restart_recover.f90 Check if a restart or recover file is present
in the outdir directory
</PRE>
<P>
Note: in the following some of the listed routines are contained in folder
<TT>LR_Modules</TT>).
Routines that select the small group of <B>q</B> and other symmetry related
quantities used by the <TT>ph.x</TT> code:
<P>
<PRE>
set_small_group_of_q.f90 This is a driver that selects among the s matrices
those of the small group of q. Check if q-> -q+G symmetry
exists. If modenum > 0 removes also the symmetries that do not
send the mode in itself.
(smallg_q) do the actual work of selecting the s matrices.
mode_group.f90 Find the small group of q and of the mode (used with modenum)
smallgq.f90 (set_giq) Find the G vectors associated to each rotation: Sq=q+G.
</PRE>
<P>
Routines that manipulate or generate the irreducible representations,
the <B>q</B>-point mesh and all the preparatory stuff that is needed by the
<TT>ph.x</TT> code:
<P>
<PRE>
q_points.f90 Generate the mesh of q vectors.
check_q_points_sym.f90 Check if the q point mesh is compatible with the fft
mesh used by q2r.x.
init_representations.f90 This is a driver that initialize all the irreps
for all q vectors. First it finds the small group of q
and then calls find_irrep for each q.
(initialize_grid_variables) This routine reads the irreps from file and
sets the variables that define the grid of q and irreps.
find_irrep.f90 Find the irreps of a given q calling set_irr or set_irr_nosym.
(find_irrep_sym) is a driver that allocate the symmetry matrices in
the basis of the modes and calls set_irr_sym to calculate
them.
random_matrix.f90 Generate the random matrix to calculate the irreps.
set_irr.f90 Call random_matrix to generate a random matrix and
symmetrize it. The eigenvectors are the irreps. Count their
degeneracy and if search_sym is true find their symmetry.
set_irr_nosym.f90 As set_irr in the case in which the system has no
symmetry or symmetry is not used.
set_irr_sym.f90 Calculate the rotation matrices on the irreps basis.
</PRE>
<P>
High level drivers that make the actual calculation:
<P>
<PRE>
prepare_q.f90 Decides if a given q has to be calculated and if it needs
the band calculation or just to open the k-point list.
initialize_ph.f90 Initialization driver. It calls the other initialization
routines one after the other: allocate_phq, phq_setup,
phq_recover, phq_summary, openfilq, and phq_init.
phq_setup.f90 Setup many quantities needed by the phonon. The
most significant are: the local+SCF potential, derivatives
of xc potential, using dmxc or similar functions and setup_dgc,
alpha_pv and occupated bands, rotation matrices on the
basis of the mode (calling find_irrep_sym), setup the gamma_gamma
tricks.
phq_init.f90 Setup more complex quantities that require the implementation
of more complex formula.
It is a driver that uses auxiliary routines:
set_drhoc, setlocq, dvanqq, drho, dynmat0. Moreover it computes
becp1, alphap, eprec.
phescf.f90 This is the main driver for the electric field perturbations.
It decides what to compute on the basis of the input flags.
It can compute polarization, epsilon, raman, and elop.
phqscf.f90 This is the main driver for the phonon perturbation. It has
a loop over the irreps at a given q. It calls solve_linter
to calculate the perturbed wavefunctions and potentials, drhodv
to update the dynamical matrix and add_zstar_ue to update the
zue effective charges.
</PRE>
<P>
Opening and closing files:
<P>
<PRE>
openfilq.f90 Open almost all files of the ph.x code.
close_phq.f90 Close the above files if opened.
</PRE>
<P>
Drivers that compute the band structure using the <TT>pw.x</TT> routines:
<P>
<PRE>
run_nscf.f90 This routine runs pw.x to calculate the bands. It calls
init_run, electrons, and punch. However the functionalities
of setup are provided by setup_nscf.
set_defaults_pw.f90 (setup_nscf)
This routine sets the input of pw.x with default values.
It sets the k point list.
</PRE>
<P>
Routines that compute quantities independent from the perturbed wavefunctions
that are used in the rest of the code (mainly US/PAW part). These
routines are called by <TT>phq_init</TT>:
<P>
<PRE>
dvanqq.f90 This routine computes four of the five integrals
of the augmentation functions and its derivatives with
derivatives of the local potential. Needed only in the US/PAW case.
drho.f90 This is a driver that computes the parts of the
induced charge density and of the dynamical matrix that
do not depend on the change of the wavefunctions. These
terms are present only in the US/PAW case.
It calls many of the following routines.
compute_becsum_ph.f90 This routine computes becsum.
compute_alphasum.f90 This routine computes alphasum.
compute_becalp.f90 Compute the product of vkb and psi_{k+q} or of the
derivative of vkb and psi_{k+q}
compute_drhous.f90 This is a driver that makes a loop over the k points
to accumulate, using incdrhous, the part of the induced
charge density due to the change of the orthogonality
constraint. All the modes are computed here. (US/PAW case only).
compute_drhous_nc.f90 As compute_drhous in the noncollinear/so case.
incdrhous.f90 Accumulate for a given k point and a given mode
the contribution to the induced charge density due to the
change of the orthogonality constraint.
incdrhous_nc.f90 As incdrhous in the noncollinear/so case.
compute_nldyn.f90 Computes the orthogonality term in the dynamical matrix.
Used only in the US/PAW case.
compute_weight.f90 Compute the composite weights for metals.
qdipol_cryst.f90 This routine computes the dipole moment of the augmentation
functions.
setlocq.f90 This routine computes the local potential at q+G.
compute_dvloc.f90 Computes the change of the local potential due to
a phonon perturbation.
setqmod.f90 Computes (q+G)**2
hdiag.f90 Computes the kinetic energy.
</PRE>
<P>
Lower level drivers that set up and solve the linear system to calculate
the response of the system to a perturbation:
<P>
<PRE>
solve_linter.f90 Driver to calculate the phonon perturbation.
solve_e.f90 Driver to calculate the static electric field perturbation.
solve_e_fpol.f90 Driver to calculate the electric field perturbation at
imaginary frequency.
solve_e2.f90 Driver for the electric field perturbation at second order.
solve_e_nscf.f90 A simplified version of solve_e in which the induced
self consistent potential is already known. This
routine is used in dhdrhopsi.f90.
</PRE>
<P>
Routines used by the above drivers to do their job. Some of these routines
are used by all drivers, others are specific for a given perturbation:
<P>
<PRE>
dvpsi_e.f90 Compute the right hand side of the linear system in
the electric field case (only non SCF part). It
uses commutator_Hx_psi.
commutator_Hx_psi.f90 Compute the commutator of the Hamiltonian with r.
dvpsi_e2.f90 Compute the right hand side of the linear system for
the second order perturbation in the electric field case.
dvqpsi_us.f90 Compute the right-hand side of the linear system in the
phonon case (Only non SCF part). It uses dvqpsi_us_only.
dvqpsi_us_only.f90 The part of dvqpsi due to the nonlocal potential.
cft_wave.f90 Wavefunction from real to reciprocal space and return.
apply_dpot.f90 Add the contribution of the change of the SCF potential
to the right-hand side of the linear system.
adddvscf.f90 Add the additional US/PAW contributions to the right-hand
side of the linear system (phonon case).
adddvepsi_us.f90 As adddvscf for the electric field case.
orthogonalize.f90 Apply the projector on the valence bands to the right-hand
side of the linear system. Deal with both insulators and metals.
cgsolve_all.f90 Solve the linear system with an iterative conjugate gradient
method.
pcgreen.f90 Orthogonalize and solve the linear system. Used by
solve_e2 and solve_e_nscf instead of the more standard method.
Call cgsolve_all for doing the actual calculation.
gmressolve_all.f90 Solve the linear system in the case of
imaginary frequency polarizability calculation.
ch_psi_all.f90 Apply H+Q-eS to the wavefunctions. Used by the routine that
solves the linear system.
cch_psi_all.f90 As ch_psi_all for complex e. Used by gmresolve_all.
h_psiq.f90 Calculate h psi for k+q. Compute also S psi.
cg_psi.f90 Apply the preconditioning.
ccg_psi.f90 A complex preconditioning for gmresolve_all.
incdrhoscf.f90 Add the contribution of the computed set of perturbed
wavefunction at a given k and for a given perturbation
to the perturbed change density.
incdrhoscf_nc.f90 As incdrhoscf for the noncollinear/so case.
addusdbec.f90 Add the contribution of the computed set of perturbed
wavefunctions at a given k and for a given perturbation
to the change of the becsum.
addusdbec_nc.f90 As addusdbec for the noncollinear/spin-orbit case.
addusddens.f90 Add the US/PAW augmentation contribution to the change
of the charge density. (Phonon case)
addusddense.f90 Add the US/PAW augmentation contribution to the change
of the charge density. (Electric field case)
dv_of_drho.f90 Compute the change of the SCF potential given the change
of the SCF charge density.
mix_pot.f90 Mix input and output induced SCF potentials. In the
PAW case mixes also dbecsum.
newdq.f90 Integrate the augmentation function with the change of
the SCF potential (US/PAW case only). In the PAW case
add the PAW contribution to the change of the coefficients
of the nonlocal potential. The coefficients calculated
here are used by adddvscf (phonon case) and adddvepsi_us
(electric field case).
PW/src/paw_onecenter.f90:
(PAW_dpotential) Computes the change of the coefficients
on the nonlocal potential due to the perturbation
(Only PAW case).
ef_shift.f90 Accounts for the change of the Fermi level in metals at
the gamma point.
(ef_shift_paw) Account also for the change of dbecsum.
localdos.f90 Computes the local DOS.
addusldos.f90 US contribution to the local DOS.
</PRE>
<P>
Routines that calculate the derivative of the xc potential.
Note that some of them are also in <TT>Module/funct.f90</TT>:
<P>
<PRE>
setup_dgc.f90 Sets the derivative of the xc functionals needed to
calculate the change of the potential. It is called by
phq_setup.
d2mxc.f90 LDA second derivatives of the xc functional
dgradcorr.f90 Change of the GGA part of the xc potential.
compute_vsgga.f90 Additional GGA term present in the noncollinear/spin-orbit
case.
</PRE>
<P>
Routines that deal with the nonlinear core correction (NLCC):
<P>
<PRE>
set_drhoc.f90 Fourier transform of the core charge at q+G. Called by
phq_setup.
addcore.f90 Change of the core charge for a phonon perturbation.
Used by dv_of_drho and addnlcc.
dynmatcc.f90 NLCC contribution to the dynamical matrix independent from
the perturbed wavefunctions. Called by dynmat0.
addnlcc.f90 The nlcc part of the dynamical matrix that depends on the
perturbed potential. Called by solve_linter.
</PRE>
<P>
Frequency dependent polarizability:
<P>
<PRE>
polariz.f90 Computes the frequency dependent polarizability, given dpsi.
</PRE>
<P>
Dielectric tensor:
<P>
<PRE>
dielec.f90 Computes the dielectric tensor, given dpsi.
</PRE>
<P>
Born effective charges:
<P>
<PRE>
add_zstar_ue.f90 Add the contribution to zue due to dpsi induced by
a phonon
add_zstar_ue_us.f90 Add the US contribution to zue
zstar_eu.f90 Compute zeu from the dpsi induced by an electric field
zstar_eu_us.f90 Add the US/PAW contribution to zeu.
add_dkmds.f90 Additional terms for the US/PAW Born effective charges
psidspsi.f90 Calculate <psi_v'|ds/du|psi_v>
add_for_charges.f90 Calculate dS/du P_c [x, H-eS] |psi>
addnlcc_zstar_eu_us.f90 Add nlcc contribution to zeu
dvkb3.f90 Derivative of beta functions with respect to q and tau.
</PRE>
<P>
Raman tensor:
<P>
<PRE>
raman.f90 This is the main driver for the raman calculation. It
computes the second order response calling solve_e2 and
the right hand side calling dvpsi_e2.
raman_mat.f90 Computes and writes the raman tensor.
dhdrhopsi.f90 Computes Pc [DH,Drho] |psi>.
dielec_test.f90 Compute the dielectric constant with the quantities
calculated inside dhdrhopsi.
</PRE>
<P>
Electro-optic tensor:
<P>
<PRE>
el_opt.f90 Computes the electro-optic tensor.
</PRE>
<P>
Dynamical matrix:
<P>
<PRE>
dynmat0.f90 Driver for the part of the dynamical matrix independent
from the perturbation. It calls dynmatcc, d2ionq, and
dynmat_us. This routine is called by init_phq.
dynmat_us.f90 Expectation value of the second derivative of the
local and nonlocal potentials.
addusdynmat.f90 US/PAW contribution to the second derivative of
the potential. There are terms due to the change of the
augmentation function.
d2ionq.f90 Ewald contribution.
drhodv.f90 Contribution to the dynamical matrix due to the change
of the wavefunctions.
drhodvnl.f90 Accumulate the contribution to the dynamical matrix due
to the change of the wavefunctions (Only the contribution
of the nonlocal PP). Called at each k point.
drhodvloc.f90 As drhodvnl for the local potential. It can be calculated
as an integral of the potential and the induced charge
density.
drhodvus.f90 A term present only in the US/PAW case. Integral of the
induced SCF potential and the change of the charge at
fixed wavefunctions. It is called in solve_linter because
the induced potential is not available outside.
dynmatrix.f90 Is a driver that collects the dynamical matrix, checks if
all representations have been calculated, symmetrize the
dynamical matrix, computes the matrices rotated in all
equivalent q and diagonalizes the matrix. The same is
done for zue.
</PRE>
<P>
Electron-phonon coupling coefficients:
<P>
<PRE>
elphon.f90 This is a driver that in the case trans=.false. reads the
induced self-consistent potential and calculates the
electron-phonon matrix elements. It reads also the
dynamical matrix and diagonalizes it.
(readmat) read the dynamical matrix.
(elphel) compute the electron-phonon matrix elements.
(elphsum) make a sum over the BZ of the square moduli of the
el-ph matrix elements and compute phonon linewidths. This
routine makes a linear interpolation on k points
(still unsettled). Require compatibility between q and k
meshes.
(elphsum_simple) As elphsum but without the interpolation. It can be
used at arbitrary q.
el_ph_collect.f90 Collect the electron-phonon matrix elements among pools.
clinear.f90
ahc.f90 Calculate first- and second-order electron-phonon quantities
for the calculation of phonon-induced electron self-energy.
</PRE>
<P>
Routines that write the output quantities:
<P>
<PRE>
phq_summary.f90 Summarize what has been read from the pw output and
what has been calculated by phq_setup.
summarize.f90 Write the tensors on output.
(summarize_epsilon) write the dielectric tensor.
(summarize_zeu) write zeu.
(summarize_zue) write zue.
(summarize_elopt) write the electro-optic tensor.
(summarize_fpol) write the frequency dependent polarizability.
write_epsilon_and_zeu.f90 Use the routines of summarize, but contain also old
instructions to write the dielectric constant and
the Born effective charges in the dynamical matrix file.
write_modes.f90
(write_modes_out) This routine writes the modes on output. It is called
by set_irr and by phq_summarize.
write_qplot_data.f90 Write a file that can be read by plotband with
q vectors and phonon frequencies.
write_ramtns.f90 Write the raman tensor.
write_eigenvectors.f90 Used by matdyn to write the eigenvectors on output.
Writes the displacements in several format suited to some
molecular graphics programs.
</PRE>
<P>
Routines that write on file the induced charge densities:
<P>
<PRE>
punch_plot_e.f90 Write the change of the charge due to an electric field.
davcio_drho.f90 Write the change of the charge due to a phonon perturbation.
</PRE>
<P>
Routines that read or write the <TT>.xml</TT> files with the partial results:
<P>
<PRE>
ph_restart.f90 This file contains many routines to write and read the .xml
files that contain the partial results of ph.x. See the section
"file produced by ph.x".
(ph_writefile) This routine can be called from external routines to
write the tensors on file.
(ph_readfile) This routine can be called from external routines to
read the tensors from file.
(check_directory_phsave) This routine tries to read the files in the
phsave directory to check what has been already calculated.
(check_available_bands) This routine search on the outdir directory
for the bands files to see if they have been already
calculated.
(allocate_grid_variables) This routine allocates space for the variables
that control the grid calculation.
(destroy_status_run) This routine deallocates the variables that
control the grid and the variables allocated by phq_readin
or ph_restart.
io_dyn_mat.f90 This file contains the routines that read and write the
dynamical matrix in .xml format.
io_dyn_mat_old.f90 These are the routines that read and write the dynamical
matrix in the old format (not .xml).
</PRE>
<P>
Routines that read or write the recover file:
<P>
<PRE>
phq_recover.f90 This routine reads the recover files and reconstruct the
status of the calculation so far.
write_rec.f90 This file contains the routine that writes the
recover file (in unformatted form).
(read_rec) read the recover file.
</PRE>
<P>
Symmetrization of induced potentials:
<P>
<PRE>
symdvscf.f90 Symmetrize the change of the potentials due to a set of
perturbations that form an irreducible representation.
syme.f90 Symmetrize the change of potentials due to electric field
perturbations.
sym_dmag.f90 Symmetrize the change of B_xc due to a set
of phonon perturbations.
sym_dmage.f90 Symmetrize the change of B_xc due to a set of electric field
perturbations
syme2.f90 Symmetrize the potential of the second order response.
</PRE>
<P>
and parallel routines that collect on a single processor
the quantity to symmetrize and call the previous routines:
<P>
<PRE>
psymdvscf.f90 Parallel version of symdvscf.
psyme.f90 Parallel version of syme.
psym_dmag.f90 Parallel version of sym_dmag.
psym_dmage.f90 Parallel version of sym_dmage.
psyme2.f90 Parallel version of syme2.
</PRE>
<P>
Symmetrization of tensors or other quantities:
<P>
<PRE>
symdyn_munu.f90 Symmetrize a dynamical matrix on the basis of the modes,
transforming it in the cartesian basis and applying
symdynph_gq.
symdynph_gq.f90 Symmetrize a dynamical matrix written in cartesian coordinates.
star_q.f90 Given a q point finds all the q in its star.
q2qstar_ph.f90 Generate the dynamical matrix in all the q of the star.
rotate_and_add_dyn.f90 Rotate a dynamical matrix with a given symmetry
operation.
tra_write_matrix.f90 Symmetrize the dynamical matrix written in the basis
of the modes, brings it in cartesian form and write it.
trntnsc.f90 Transform a complex 2D tensor from the crystal basis to the
cartesian basis or vice-versa.
sym_def.f90 Symmetrize the change of the Fermi level due to the phonon
perturbations.
sym_and_write_zue.f90 Symmetrize zue.
symm.f90 Symmetrize the electron-phonon coefficients.
rotate_pattern_add.f90 These are a set of auxiliary routines that manipulate
the dynamical matrix in different forms. See the heading
of this matrix to see its capabilities.
</PRE>
<P>
Routines that perform the symmetry analysis of the eigenvectors to find
to which irreducible representation they belong:
<P>
<PRE>
prepare_sym_analysis.f90 Prepare the quantities for the symmetry analysis.
symmorphic_or_nzb.f90 A function that checks if symmetry analysis can be
carried out. It returns true if q is not at zone border
or if the group is symmorphic.
find_mode_sym.f90 Symmetry analysis of the modes.
</PRE>
<P>
Routines that apply the Clebsch Gordan coefficients for the spin-orbit
part of the code:
<P>
<PRE>
transform_alphasum_nc.f90 Apply the coefficients to alphasum (no-so case)
transform_alphasum_so.f90 Apply the coefficients to alphasum (so case)
transform_dbecsum_nc.f90 Apply the coefficients to dbecsum (no-so case)
transform_dbecsum_so.f90 Apply the coefficients to dbecsum (so case)
transform_int_nc.f90 Apply the coefficients to the integrals (no-so case)
transform_int_so.f90 Apply the coefficients to the integrals (so case)
set_int12_nc.f90 This is a driver that call the previous routines
according to the type of PP.
</PRE>
<P>
Routines that apply the <TT>gamma_gamma</TT> trick:
<P>
<PRE>
find_equiv_sites.f90
generate_dynamical_matrix_c.f90
generate_effective_charges_c.f90
set_asr_c.f90
</PRE>
<P>
Routine for the Fourier interpolation of the phonon potential:
<P>
<PRE>
dvscf_interpolate.f90
</PRE>
<P>
Miscellaneous routines:
<P>
<PRE>
print_clock_ph.f90 Print timings info.
stop_ph.f90 Stops the phonon code closing all the files.
rigid.f90 Used by matdyn and dynmat to compute the long range
electrostatic part of the dynamical matrix.
dyndia.f90 Diagonalizes the dynamical matrix.
</PRE>
<P>
Obsolete routines that are here for compatibility with other codes that
might use them:
<P>
<PRE>
obsolete.f90
</PRE>
<P>
Development routines provided by some developers but still incomplete,
or used in proprietary codes not yet in the QE distribution, or added and
forgotten:
<P>
<PRE>
acfdtest.f90
read_wfc_rspace_and_fwfft.f90
dfile_autoname.f90
dfile_star.f90
rotate_dvscf_star.f90
q_points_wannier.f90
set_dvscf.f90
ep_matrix_element_wannier.f90
io_pattern.f90
cgsolve_all_imfreq.f90
q2qstar.f90
write_matrix.f90
chi_test.f90
</PRE>
<P>
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