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Fix restart dos when doing metal

This commit is contained in:
Samuel Ponce 2019-10-23 22:46:42 +01:00
parent f648c869c0
commit d576f593c8
5 changed files with 55 additions and 52 deletions
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6
EPW/src/ephwann_shuffle.f90
View File

@ -827,6 +827,12 @@
INT((nbndfst), KIND = 8) * INT((nbndfst), KIND = 8))
ENDIF
!
! Allocate dos we do metals
IF (assume_metal) THEN
ALLOCATE(dos(nstemp), STAT = ierr)
IF (ierr /= 0) CALL errore("ephwann_shuffle", "Error allocating dos", 1)
ENDIF
!
IF (iterative_bte .AND. epmatkqread) THEN
ALLOCATE(vkk_all(3, nbndfst, nktotf), STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error allocating vkk_all', 1)

21
EPW/src/epw_setup.f90
View File

@ -42,11 +42,11 @@
USE mp_global, ONLY : world_comm
USE mp, ONLY : mp_bcast
USE epwcom, ONLY : scattering, nstemp, tempsmin, tempsmax, temps, &
nkc1, nkc2, nkc3, assume_metal
nkc1, nkc2, nkc3
USE klist_epw, ONLY : xk_cryst
USE fft_base, ONLY : dfftp
USE gvecs, ONLY : doublegrid
USE elph2, ONLY : transp_temp, dos
USE elph2, ONLY : transp_temp
USE noncollin_module, ONLY : noncolin, m_loc, angle1, angle2, ux, nspin_mag
!
IMPLICIT NONE
@ -223,12 +223,6 @@
! We have to bcast here because before it has not been allocated
CALL mp_bcast(transp_temp, ionode_id, world_comm)
!
! allocate dos we do metals
IF (assume_metal) THEN
ALLOCATE(dos(nstemp), STAT = ierr)
IF (ierr /= 0) CALL errore("epw_setup", "Error allocating dos", 1)
CALL mp_bcast(dos, ionode_id, world_comm)
ENDIF
CALL stop_clock('epw_setup')
RETURN
!
@ -247,8 +241,8 @@
USE io_global, ONLY : ionode_id
USE mp_global, ONLY : world_comm
USE mp, ONLY : mp_bcast
USE epwcom, ONLY : scattering, nstemp, tempsmin, tempsmax, temps, assume_metal
USE elph2, ONLY : transp_temp, dos
USE epwcom, ONLY : scattering, nstemp, tempsmin, tempsmax, temps
USE elph2, ONLY : transp_temp
!
IMPLICIT NONE
!
@ -281,13 +275,6 @@
! We have to bcast here because before it has not been allocated
CALL mp_bcast(transp_temp, ionode_id, world_comm)
!
! allocate dos in case of metals
IF (assume_metal) THEN
ALLOCATE(dos(nstemp), STAT = ierr)
IF (ierr /= 0) CALL errore("epw_setup_restart", "Error allocarting dos", 1)
CALL mp_bcast(dos, ionode_id, world_comm)
ENDIF
!
CALL stop_clock('epw_setup')
!
RETURN

10
EPW/src/io_transport.f90
View File

@ -34,7 +34,7 @@
USE pwcom, ONLY : ef
USE elph2, ONLY : ibndmin, etf, nkf, dmef, vmef, wf, wqf, &
epf17, inv_tau_all, inv_tau_allcb, adapt_smearing, &
wkf, dmef, vmef, eta, transp_temp, lower_bnd, &
wkf, dmef, vmef, eta, transp_temp, lower_bnd, dos, &
nbndfst, nktotf
USE constants_epw, ONLY : zero, one, two, pi, ryd2mev, kelvin2eV, ryd2ev, eps4, eps8, &
eps6, eps10, bohr2ang, ang2cm
@ -592,6 +592,11 @@
WRITE(iufilibtev_sup, '(i8,i6,5E22.12)') ik, ibnd, vkk_all(:, ibnd, ik), etf_all(ibnd, ik), wkf_all(ik)
ENDDO
ENDDO
IF (assume_metal) THEN
DO itemp = 1, nstemp
WRITE(iufilibtev_sup, '(i8,1E22.12)') itemp, dos(itemp)
ENDDO
ENDIF
CLOSE(iufilibtev_sup)
!
! Save the inv_tau and inv_tau_all on file (formatted)
@ -622,8 +627,7 @@
!
ENDIF ! master
!
! Now print the carrier density for checking
! only for non-metals
! Now print the carrier density for checking (for non-metals)
IF (.NOT. assume_metal) THEN
DO itemp = 1, nstemp
etemp = transp_temp(itemp)

8
EPW/src/transport_iter.f90
View File

@ -408,7 +408,7 @@
!!
! ----------------------------------------------------------------------------
USE kinds, ONLY : DP, i4b
USE elph2, ONLY : inv_tau_all, inv_tau_allcb, nbndfst, nktotf
USE elph2, ONLY : inv_tau_all, inv_tau_allcb, nbndfst, nktotf, dos
USE mp_world, ONLY : mpime, world_comm
USE io_global, ONLY : ionode_id, stdout
USE io_files, ONLY : tmp_dir, prefix
@ -545,6 +545,12 @@
ENDDO
ENDDO
!
IF (assume_metal) THEN
DO itemp = 1, nstemp
READ(iufilibtev_sup, *) dum1, dos(itemp)
ENDDO
ENDIF
!
CLOSE(iufilibtev_sup)
!
inv_tau_all(:, :, :) = zero

62
test-suite/epw_metal/benchmark.out.git.inp=epw4.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 23Oct2019 at 22: 8:49
Program EPW v.5.2.0 starts on 23Oct2019 at 22:46:26
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -166,10 +166,10 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.46470-309 0.79581E-12 0.331387E+07 -0.787763E-10 0.105035E-09
100.000 11.7933 0.78882E-04 0.79581E-12 0.331387E+07 -0.787763E-10 0.105035E-09
-0.525175E-10 0.331387E+07 -0.525175E-10
0.787763E-10 -0.262588E-10 0.331387E+07
300.000 11.7600 0.69117-309 -0.14211E-13 0.388516E+06 0.000000E+00 0.656469E-11
300.000 11.7600 0.00000E+00 -0.14211E-13 0.388516E+06 0.000000E+00 0.656469E-11
0.000000E+00 0.388516E+06 0.000000E+00
0.656469E-11 0.000000E+00 0.388516E+06
@ -184,10 +184,10 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.46470-309 -0.45475E-12 0.346746E+07 -0.262588E-10 0.105035E-09
100.000 11.7933 0.78882E-04 -0.45475E-12 0.346746E+07 -0.262588E-10 0.105035E-09
0.000000E+00 0.346746E+07 0.000000E+00
0.131294E-09 0.262588E-10 0.346746E+07
300.000 11.7600 0.69117-309 0.14211E-13 0.413795E+06 -0.164117E-11 0.131294E-10
300.000 11.7600 0.00000E+00 0.14211E-13 0.413795E+06 -0.164117E-11 0.131294E-10
-0.164117E-11 0.413795E+06 0.000000E+00
0.131294E-10 0.000000E+00 0.413795E+06
@ -199,10 +199,10 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.46470-309 -0.68212E-12 0.348534E+07 -0.262588E-10 -0.262588E-10
100.000 11.7933 0.78882E-04 -0.68212E-12 0.348534E+07 -0.262588E-10 -0.262588E-10
0.262588E-10 0.348534E+07 -0.262588E-10
0.262588E-10 0.262588E-10 0.348534E+07
300.000 11.7600 0.69117-309 -0.14211E-13 0.416767E+06 -0.984704E-11 0.328235E-11
300.000 11.7600 0.00000E+00 -0.14211E-13 0.416767E+06 -0.984704E-11 0.328235E-11
0.984704E-11 0.416767E+06 0.328235E-11
-0.164117E-10 -0.328235E-11 0.416767E+06
@ -214,10 +214,10 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.46470-309 0.45475E-12 0.348591E+07 -0.262588E-10 0.210070E-09
100.000 11.7933 0.78882E-04 0.45475E-12 0.348591E+07 -0.262588E-10 0.210070E-09
0.000000E+00 0.348591E+07 0.000000E+00
0.131294E-09 0.262588E-10 0.348591E+07
300.000 11.7600 0.69117-309 0.42633E-13 0.416983E+06 -0.328235E-11 -0.164117E-10
300.000 11.7600 0.00000E+00 0.42633E-13 0.416983E+06 -0.328235E-11 -0.164117E-10
0.328235E-11 0.416983E+06 -0.328235E-11
-0.984704E-11 0.328235E-11 0.416983E+06
@ -229,10 +229,10 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.46470-309 0.00000E+00 0.348601E+07 0.787763E-10 -0.105035E-09
100.000 11.7933 0.78882E-04 0.00000E+00 0.348601E+07 0.787763E-10 -0.105035E-09
0.525175E-10 0.348601E+07 0.525175E-10
-0.787763E-10 0.262588E-10 0.348601E+07
300.000 11.7600 0.69117-309 0.42633E-13 0.417003E+06 -0.984704E-11 -0.984704E-11
300.000 11.7600 0.00000E+00 0.42633E-13 0.417003E+06 -0.984704E-11 -0.984704E-11
-0.984704E-11 0.417003E+06 -0.328235E-11
-0.984704E-11 -0.328235E-11 0.417003E+06
@ -244,10 +244,10 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.46470-309 -0.45475E-12 0.348602E+07 -0.525175E-10 -0.131294E-09
100.000 11.7933 0.78882E-04 -0.45475E-12 0.348602E+07 -0.525175E-10 -0.131294E-09
0.262588E-10 0.348602E+07 -0.262588E-10
-0.105035E-09 -0.525175E-10 0.348602E+07
300.000 11.7600 0.69117-309 0.99476E-13 0.417005E+06 0.000000E+00 0.656469E-11
300.000 11.7600 0.00000E+00 0.99476E-13 0.417005E+06 0.000000E+00 0.656469E-11
0.000000E+00 0.417005E+06 0.000000E+00
0.656469E-11 0.000000E+00 0.417005E+06
@ -259,10 +259,10 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.46470-309 0.00000E+00 0.348602E+07 -0.787763E-10 -0.787763E-10
100.000 11.7933 0.78882E-04 0.00000E+00 0.348602E+07 -0.787763E-10 -0.787763E-10
-0.787763E-10 0.348602E+07 -0.262588E-10
0.131294E-09 -0.262588E-10 0.348602E+07
300.000 11.7600 0.69117-309 0.25580E-12 0.417005E+06 0.984704E-11 0.984704E-11
300.000 11.7600 0.00000E+00 0.25580E-12 0.417005E+06 0.984704E-11 0.984704E-11
0.984704E-11 0.417005E+06 0.328235E-11
-0.164117E-10 0.328235E-11 0.417005E+06
@ -274,10 +274,10 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.46470-309 0.45475E-12 0.348602E+07 0.000000E+00 0.105035E-09
100.000 11.7933 0.78882E-04 0.45475E-12 0.348602E+07 0.000000E+00 0.105035E-09
0.000000E+00 0.348602E+07 0.000000E+00
0.105035E-09 0.000000E+00 0.348602E+07
300.000 11.7600 0.69117-309 -0.85265E-13 0.417005E+06 0.000000E+00 0.656469E-11
300.000 11.7600 0.00000E+00 -0.85265E-13 0.417005E+06 0.000000E+00 0.656469E-11
0.000000E+00 0.417005E+06 0.000000E+00
0.656469E-11 0.000000E+00 0.417005E+06
@ -289,10 +289,10 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.46470-309 0.45475E-12 0.348602E+07 0.787763E-10 -0.131294E-09
100.000 11.7933 0.78882E-04 0.45475E-12 0.348602E+07 0.787763E-10 -0.131294E-09
0.787763E-10 0.348602E+07 0.262588E-10
-0.131294E-09 0.262588E-10 0.348602E+07
300.000 11.7600 0.69117-309 0.56843E-13 0.417005E+06 0.984704E-11 0.000000E+00
300.000 11.7600 0.00000E+00 0.56843E-13 0.417005E+06 0.984704E-11 0.000000E+00
0.656469E-11 0.417005E+06 0.656469E-11
-0.984704E-11 0.328235E-11 0.417005E+06
@ -304,10 +304,10 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.46470-309 0.45475E-12 0.348602E+07 0.525175E-10 -0.787763E-10
100.000 11.7933 0.78882E-04 0.45475E-12 0.348602E+07 0.525175E-10 -0.787763E-10
0.787763E-10 0.348602E+07 0.262588E-10
-0.105035E-09 0.525175E-10 0.348602E+07
300.000 11.7600 0.69117-309 -0.14211E-13 0.417005E+06 0.328235E-11 0.000000E+00
300.000 11.7600 0.00000E+00 -0.14211E-13 0.417005E+06 0.328235E-11 0.000000E+00
0.000000E+00 0.417005E+06 0.000000E+00
-0.328235E-11 -0.328235E-11 0.417005E+06
@ -319,10 +319,10 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.46470-309 0.00000E+00 0.348602E+07 -0.787763E-10 0.000000E+00
100.000 11.7933 0.78882E-04 0.00000E+00 0.348602E+07 -0.787763E-10 0.000000E+00
-0.525175E-10 0.348602E+07 -0.525175E-10
0.787763E-10 -0.262588E-10 0.348602E+07
300.000 11.7600 0.69117-309 0.71054E-13 0.417005E+06 0.656469E-11 -0.984704E-11
300.000 11.7600 0.00000E+00 0.71054E-13 0.417005E+06 0.656469E-11 -0.984704E-11
-0.328235E-11 0.417005E+06 0.328235E-11
0.131294E-10 0.656469E-11 0.417005E+06
@ -334,10 +334,10 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.46470-309 0.68212E-12 0.348602E+07 0.525175E-10 0.236329E-09
100.000 11.7933 0.78882E-04 0.68212E-12 0.348602E+07 0.525175E-10 0.236329E-09
-0.262588E-10 0.348602E+07 0.262588E-10
0.000000E+00 0.525175E-10 0.348602E+07
300.000 11.7600 0.69117-309 -0.12790E-12 0.417005E+06 0.000000E+00 0.656469E-11
300.000 11.7600 0.00000E+00 -0.12790E-12 0.417005E+06 0.000000E+00 0.656469E-11
0.000000E+00 0.417005E+06 0.000000E+00
0.656469E-11 0.000000E+00 0.417005E+06
@ -349,10 +349,10 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.46470-309 0.27285E-11 0.348602E+07 -0.787763E-10 0.262588E-10
100.000 11.7933 0.78882E-04 0.27285E-11 0.348602E+07 -0.787763E-10 0.262588E-10
0.787763E-10 0.348602E+07 0.262588E-10
-0.262588E-10 -0.262588E-10 0.348602E+07
300.000 11.7600 0.69117-309 0.12790E-12 0.417005E+06 0.000000E+00 -0.656469E-11
300.000 11.7600 0.00000E+00 0.12790E-12 0.417005E+06 0.000000E+00 -0.656469E-11
0.000000E+00 0.417005E+06 0.000000E+00
-0.656469E-11 0.000000E+00 0.417005E+06
@ -364,10 +364,10 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.46470-309 -0.22737E-12 0.348602E+07 0.000000E+00 0.183811E-09
100.000 11.7933 0.78882E-04 -0.22737E-12 0.348602E+07 0.000000E+00 0.183811E-09
0.262588E-10 0.348602E+07 -0.262588E-10
0.105035E-09 0.000000E+00 0.348602E+07
300.000 11.7600 0.69117-309 -0.12790E-12 0.417005E+06 0.000000E+00 -0.656469E-11
300.000 11.7600 0.00000E+00 -0.12790E-12 0.417005E+06 0.000000E+00 -0.656469E-11
0.000000E+00 0.417005E+06 0.000000E+00
-0.656469E-11 0.000000E+00 0.417005E+06
@ -379,10 +379,10 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.46470-309 0.45475E-12 0.348602E+07 -0.787763E-10 0.131294E-09
100.000 11.7933 0.78882E-04 0.45475E-12 0.348602E+07 -0.787763E-10 0.131294E-09
-0.787763E-10 0.348602E+07 -0.262588E-10
0.131294E-09 -0.262588E-10 0.348602E+07
300.000 11.7600 0.69117-309 0.14211E-13 0.417005E+06 -0.328235E-11 0.984704E-11
300.000 11.7600 0.00000E+00 0.14211E-13 0.417005E+06 -0.328235E-11 0.984704E-11
0.328235E-11 0.417005E+06 -0.328235E-11
0.164117E-10 0.328235E-11 0.417005E+06