diff --git a/PHonon/Doc/INPUT_POSTAHC.html b/PHonon/Doc/INPUT_POSTAHC.html new file mode 100644 index 000000000..52bd2565f --- /dev/null +++ b/PHonon/Doc/INPUT_POSTAHC.html @@ -0,0 +1,314 @@ + + + + + +postahc.x: input description + + + + + +
+

Input File Description

+

Program: + postahc.x / PWscf / Quantum Espresso (version: 6.6) +

+
+
+

TABLE OF CONTENTS

+
+ + +

INTRODUCTION

+

&INPUT

+
+ahc_dir | nk | nbnd | nat | nq | ahc_nbnd | ahc_nbndskip | flvec | eta | temp_kelvin | efermi | amass_amu | skip_upperfan | skip_dw +
+
+
+
+

INTRODUCTION

+
+Purpose of postahc.x:
+
+- Read the electron-phonon quantities calculated by ph.x with the
+electron_phonon='ahc' option.
+
+- Calculate the phonon-induced electron self-energy in the full matrix form
+at a given temperature.
+
+    Structure of the input data:
+========================================================================
+
+&INPUT
+   ...specs of namelist variables...
+/
+
+
+ + + +

Namelist: &INPUT +

+ + + + + + + + + + +
ahc_dirCHARACTER
Status: REQUIRED + 
+Directory where the binary files are located.
+
+ + + + + + + + + + + +
nkINTEGER
Status: REQUIRED + 
+Number of k points. Must be identical to that of the preceding SCF or NSCF run.
+
+ + + + + + + + + + + +
nbndINTEGER
Status: REQUIRED + 
+Number of bands. Must be identical to nbnd of the preceding SCF or NSCF run.
+
+ + + + + + + + + + + +
natINTEGER
Status: REQUIRED + 
+Number of atoms. Must be identical to nat of the preceding pw.x and ph.x
+runs.
+
+ + + + + + + + + + + +
nqINTEGER
Status: REQUIRED + 
+Number of q points. Must be identical to that of the preceding ph.x run
+with electron_phonon='ahc'.
+
+ + + + + + + + + + + +
ahc_nbndINTEGER
Status: REQUIRED + 
+Number of bands for which the electron self-energy is to be computed. Must be
+identical to ahc_nbnd of the ph.x run with electron_phonon='ahc'.
+
+ + + + + + + + + + + +
ahc_nbndskipINTEGER
Default: 0 + 
+Number of bands to exclude when computing the self-energy. Must be identical to
+ahc_nbndskip of the ph.x run with electron_phonon='ahc'.
+
+ + + + + + + + + + + +
flvecCHARACTER
Status: REQUIRED + 
+File containing the normalized phonon displacements written by matdyn.x.
+
+ + + + + + + + + + + +
etaREAL
Status: REQUIRED + 
+Magnitude of the small imaginary component included to smooth the energy
+denominators, in Ry.
+
+ + + + + + + + + + + +
temp_kelvinREAL
Status: REQUIRED + 
+Temperature in Kelvins at which the electron self-energy is calculated.
+
+ + + + + + + + + + + +
efermiREAL
Status: REQUIRED + 
+Fermi energy of the electrons in Ry.
+
+ + + + + + + + + + + +
amass_amu(i), i=1,natREAL
Status: REQUIRED + 
+Mass for each atom in atomic mass unit. In postahc.x, amass_amu must be
+set for each atom, not for each atom type as in other programs.
+
+ + + + + + + + + + + +
skip_upperfanLOGICAL
Default: .false. + 
+If .true., skip calculation of the upper Fan self-energy.
+If .false., ahc_upfan_iq#.bin files must be present in ahc_dir.
+
+ + + + + + + + + + + +
skip_dwLOGICAL
Default: .false. + 
+If .true., skip calculation of the Debye-Waller self-energy.
+If .false., ahc_dw.bin file must be present in ahc_dir.
+
+ +
+
+ + This file has been created by helpdoc utility on Tue Oct 06 22:11:45 CEST 2020. + + + diff --git a/PHonon/Doc/INPUT_POSTAHC.txt b/PHonon/Doc/INPUT_POSTAHC.txt new file mode 100644 index 000000000..742529169 --- /dev/null +++ b/PHonon/Doc/INPUT_POSTAHC.txt @@ -0,0 +1,153 @@ +*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** + +------------------------------------------------------------------------ +INPUT FILE DESCRIPTION + +Program: postahc.x / PWscf / Quantum Espresso (version: 6.6) +------------------------------------------------------------------------ + + +Purpose of postahc.x: + +- Read the electron-phonon quantities calculated by ph.x with the +electron_phonon='ahc' option. + +- Calculate the phonon-induced electron self-energy in the full matrix form +at a given temperature. + + Structure of the input data: +======================================================================== + +&INPUT + ...specs of namelist variables... +/ + + + +======================================================================== +NAMELIST: &INPUT + + +-------------------------------------------------------------------- + Variable: ahc_dir + + Type: CHARACTER + Status: REQUIRED + Description: Directory where the binary files are located. + +-------------------------------------------------------------------- + + +-------------------------------------------------------------------- + Variable: nk + + Type: INTEGER + Status: REQUIRED + Description: Number of k points. Must be identical to that of the preceding SCF or NSCF run. + +-------------------------------------------------------------------- + + +-------------------------------------------------------------------- + Variable: nbnd + + Type: INTEGER + Status: REQUIRED + Description: Number of bands. Must be identical to nbnd of the preceding SCF or NSCF run. + +-------------------------------------------------------------------- + + +-------------------------------------------------------------------- + Variable: nat + + Type: INTEGER + Status: REQUIRED + Description: Number of atoms. Must be identical to nat of the preceding pw.x and ph.x + runs. + +-------------------------------------------------------------------- + + +-------------------------------------------------------------------- + Variable: nq + + Type: INTEGER + Status: REQUIRED + Description: Number of q points. Must be identical to that of the preceding ph.x run + with electron_phonon='ahc'. + +-------------------------------------------------------------------- + + +-------------------------------------------------------------------- + Variable: ahc_nbnd + + Type: INTEGER + Status: REQUIRED + Description: Number of bands for which the electron self-energy is to be computed. Must be + identical to ahc_nbnd of the ph.x run with electron_phonon='ahc'. + +-------------------------------------------------------------------- + + +-------------------------------------------------------------------- + Variable: ahc_nbndskip + + Type: INTEGER + Default: 0 + Description: Number of bands to exclude when computing the self-energy. Must be identical to + ahc_nbndskip of the ph.x run with electron_phonon='ahc'. + +-------------------------------------------------------------------- + + +-------------------------------------------------------------------- + Variable: flvec + + Type: CHARACTER + Status: REQUIRED + Description: File containing the normalized phonon displacements written by matdyn.x. + +-------------------------------------------------------------------- + + +-------------------------------------------------------------------- + Variable: eta + + Type: REAL + Status: REQUIRED + Description: Magnitude of the small imaginary component included to smooth the energy + denominators, in Ry. + +-------------------------------------------------------------------- + + +-------------------------------------------------------------------- + Variable: temp_kelvin + + Type: REAL + Status: REQUIRED + Description: Temperature in Kelvins at which the electron self-energy is calculated. + +-------------------------------------------------------------------- + + +-------------------------------------------------------------------- + Variable: efermi + + Type: REAL + Status: REQUIRED + Description: Fermi energy of the electrons in Ry. + +-------------------------------------------------------------------- + + +-------------------------------------------------------------------- + Variable: amass_amu(i), i=1,nat + + Type: REAL + Status: REQUIRED + Description: Mass for each atom in atomic mass unit. In postahc.x, "amass_amu" must be + set for each atom, not for each atom type as in other programs. + +-------------------------------------------------------------------- + + +-------------------------------------------------------------------- + Variable: skip_upperfan + + Type: LOGICAL + Default: .false. + Description: If .true., skip calculation of the upper Fan self-energy. + If .false., ahc_upfan_iq#.bin files must be present in "ahc_dir". + +-------------------------------------------------------------------- + + +-------------------------------------------------------------------- + Variable: skip_dw + + Type: LOGICAL + Default: .false. + Description: If .true., skip calculation of the Debye-Waller self-energy. + If .false., ahc_dw.bin file must be present in "ahc_dir". + +-------------------------------------------------------------------- + +===END OF NAMELIST====================================================== + + +This file has been created by helpdoc utility on Tue Oct 06 22:11:45 CEST 2020 diff --git a/PHonon/Doc/developer_man.pdf b/PHonon/Doc/developer_man.pdf index ce1f6edc4..3160f3dad 100644 Binary files a/PHonon/Doc/developer_man.pdf and b/PHonon/Doc/developer_man.pdf differ diff --git a/PHonon/Doc/dfpt_self_energy.pdf b/PHonon/Doc/dfpt_self_energy.pdf new file mode 100644 index 000000000..2983a5d65 Binary files /dev/null and b/PHonon/Doc/dfpt_self_energy.pdf differ diff --git a/PHonon/Doc/user_guide.pdf b/PHonon/Doc/user_guide.pdf index 35f7202b7..208ac3eb9 100644 Binary files a/PHonon/Doc/user_guide.pdf and b/PHonon/Doc/user_guide.pdf differ