Commit 14dc719b authored by sponce's avatar sponce

Addition of the possibility to print the |g| vertex

Using the new input variable "prtgkk". 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13596 c92efa57-630b-4861-b058-cf58834340f0
parent 8e0bc611
......@@ -82,6 +82,7 @@ pade.o \
plot_band.o \
poolgather.o \
print_clock_epw.o \
print_gkk.o \
readdvscf.o \
readgmap.o \
readmat_shuffle2.o \
......
......@@ -45,7 +45,7 @@
tempsmin, tempsmax, temps, delta_approx, title, &
scattering, scattering_serta, scattering_0rta, &
int_mob, scissor, carrier, ncarrier, iterative_bte, &
restart, restart_freq
restart, restart_freq, prtgkk
! USE epwcom, ONLY : fildvscf0, tphases
USE elph2, ONLY : elph
USE mp, ONLY : mp_bcast
......@@ -126,6 +126,7 @@
CALL mp_bcast (iterative_bte, meta_ionode_id, world_comm)
CALL mp_bcast (carrier, meta_ionode_id, world_comm)
CALL mp_bcast (restart, meta_ionode_id, world_comm)
CALL mp_bcast (prtgkk, meta_ionode_id, world_comm)
!
! integers
!
......
......@@ -297,6 +297,5 @@
DEALLOCATE (sk)
CALL stop_clock ('dvanqq2')
CALL print_clock('dvanqq2')
RETURN
END SUBROUTINE dvanqq2
......@@ -37,7 +37,7 @@
elecselfen, phonselfen, nest_fn, a2f, &
vme, eig_read, ephwrite, nkf1, nkf2, nkf3, &
efermi_read, fermi_energy, specfun, band_plot, &
nqf1, nqf2, nqf3, mp_mesh_k, restart
nqf1, nqf2, nqf3, mp_mesh_k, restart, prtgkk
USE noncollin_module, ONLY : noncolin
USE constants_epw, ONLY : ryd2ev, ryd2mev, one, two, czero, twopi, ci, zero
USE io_files, ONLY : prefix, diropn
......@@ -306,6 +306,8 @@
lrepmatw = 2 * nbndsub * nbndsub * nrr_k * nmodes
filint = trim(prefix)//'.epmatwe'
CALL diropn (iunepmatwe, 'epmatwe', lrepmatw, exst)
filint = trim(prefix)//'.epmatwp'
CALL diropn (iunepmatwp, 'epmatwp', lrepmatw, exst)
ENDIF
!
!
......@@ -951,11 +953,15 @@
! ENDDO
! !enddo
!endif
!
! Print the vertex |g|. This is slow and produces huge amount of .txt data
! Do average over degenerate states since g is gauge-dependent.
!
ENDIF
!
ENDDO ! end loop over k points
!
IF (prtgkk) CALL print_gkk( iq )
IF (phonselfen ) CALL selfen_phon_q( iq )
IF (elecselfen ) CALL selfen_elec_q( iq )
IF (nest_fn ) CALL nesting_fn_q( iq )
......
......@@ -56,7 +56,7 @@
title, int_mob, scissor, iterative_bte, scattering, &
ncarrier, carrier, scattering_serta, &
scattering_0rta, longrange, shortrange,restart, &
restart_freq
restart_freq, prtgkk
USE elph2, ONLY : elph
USE start_k, ONLY : nk1, nk2, nk3
USE constants_epw, ONLY : ryd2mev, ryd2ev, ev2cmm1, kelvin2eV
......@@ -120,7 +120,7 @@
specfun, wmin_specfun, wmax_specfun, nw_specfun, system_2d, &
delta_approx, scattering, int_mob, scissor, ncarrier, carrier, &
iterative_bte, scattering_serta, scattering_0rta, longrange, shortrange,&
restart, restart_freq
restart, restart_freq, prtgkk
! tphases, fildvscf0
!
......@@ -252,11 +252,12 @@
! metals obviously.
! carrier : if .true. computes the doped carrier mobilities.
! ncarrier : Set the Fermi level so that the carrier concentration is
! " ncarrier". If ncarrier > 0, electron doping, hole doping otherwise
! " ncarrier". If ncarrier > 0, electron doping, hole doping otherwise
! longrange : if .true. computes the long-range part of the el-ph (can
! only be used with lpolar = .true. )
! shortrange : if .true. computes the short-range part of the el-ph (can
! only be used with lpolar = .true. )
! prtgkk : Print the vertex |g| [meV]. This generates huge outputs.
!
CHARACTER (LEN=80) :: input_file
INTEGER :: nargs, iiarg, ierr
......@@ -429,6 +430,7 @@
ncarrier = 0.d0 ! cm^-3
longrange = .false.
shortrange = .false.
prtgkk = .false.
!
! reading the namelist inputepw
!
......
......@@ -206,6 +206,8 @@
!! if .true. fermi energy is read from the input file
LOGICAL :: system_2d
!! if .true. the system is 2 dimensional (vaccum is in z-direction)
LOGICAL :: prtgkk
!! if .true. print the |g| vertex in [meV].
!
! Superconductivity
LOGICAL :: ephwrite
......
......@@ -19,6 +19,7 @@
!
WRITE( stdout, * )
WRITE( stdout, * ) ' Unfolding on the coarse grid'
CALL print_clock ('dvanqq2')
CALL print_clock ('elphon_wrap')
WRITE( stdout, * )
CALL print_clock ('ELPHWAN')
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment