Commit 0e3686c5 authored by giannozz's avatar giannozz

Merge branch 'develop' of gitlab.com:QEF/q-e into space_groups

parents 8fef4b86 6b078d30
......@@ -10,7 +10,9 @@ New in development version:
* XDM now works also for USPP and norm-conserving PP
Problems fixed in development version (+ = in qe-6.3-backports as well) :
* Some space groups were missing
+ Some space groups were missing
+ Random MPI crashes with DFT+U due to small discrepancies between values
of Hubbard occupancies on different processors
+ Variable-cell optimization wasn't working with Tkatchenko-Scheffler vdW
+ A few more "make install" and "make -jN" glitches
+ Atomic occupancies for DFT+U were not correctly written by CP after
......
......@@ -741,6 +741,7 @@ transport.o : constants_epw.o
transport.o : division.o
transport.o : elph2.o
transport.o : epwcom.o
transport.o : io_eliashberg.o
transport.o : io_epw.o
transport.o : io_scattering.o
transport.o : transportcom.o
......
......@@ -35,7 +35,7 @@ PROGRAM phonon
!
! Not implemented in ph.x:
! [6] [5] + constraints on the magnetization
! [7] Hubbard U
! [7] Tkatchenko-Scheffler, xdm, DFT-D
! [8] Hybrid and meta-GGA functionals
! [9] External Electric field
! [10] nonperiodic boundary conditions.
......
......@@ -26,7 +26,7 @@ SUBROUTINE phq_readin()
USE start_k, ONLY : reset_grid
USE klist, ONLY : xk, nks, nkstot, lgauss, two_fermi_energies, ltetra
USE control_flags, ONLY : gamma_only, tqr, restart, lkpoint_dir, io_level, &
ts_vdw
ts_vdw, ldftd3, lxdm
USE funct, ONLY : dft_is_meta, dft_is_hybrid
USE uspp, ONLY : okvan
USE fixed_occ, ONLY : tfixed_occ
......@@ -701,6 +701,12 @@ SUBROUTINE phq_readin()
IF (ts_vdw) CALL errore('phq_readin',&
'The phonon code with TS-VdW is not yet available',1)
IF (lxdm) CALL errore('phq_readin',&
'The phonon code with XDM is not yet available',1)
IF (ldftd3) CALL errore('phq_readin',&
'The phonon code with Grimme''s DFT-D3 is not yet available',1)
IF ( dft_is_meta() ) CALL errore('phq_readin',&
'The phonon code with meta-GGA functionals is not yet available',1)
......
......@@ -331,6 +331,7 @@ open_grid.o : ../../Modules/gvecw.o
open_grid.o : ../../Modules/input_parameters.o
open_grid.o : ../../Modules/io_files.o
open_grid.o : ../../Modules/io_global.o
open_grid.o : ../../Modules/ions_base.o
open_grid.o : ../../Modules/kind.o
open_grid.o : ../../Modules/mp_global.o
open_grid.o : ../../Modules/mp_world.o
......@@ -341,6 +342,7 @@ open_grid.o : ../../Modules/qexsd.o
open_grid.o : ../../Modules/recvec.o
open_grid.o : ../../Modules/wavefunctions.o
open_grid.o : ../../PW/src/buffers.o
open_grid.o : ../../PW/src/extfield.o
open_grid.o : ../../PW/src/exx.o
open_grid.o : ../../PW/src/exx_base.o
open_grid.o : ../../PW/src/io_rho_xml.o
......@@ -563,6 +565,20 @@ pw2bgw.o : ../../PW/src/symm_base.o
pw2bgw.o : ../../PW/src/symme.o
pw2bgw.o : ../../UtilXlib/mp.o
pw2bgw.o : ../../UtilXlib/parallel_include.o
pw2critic.o : ../../Modules/cell_base.o
pw2critic.o : ../../Modules/control_flags.o
pw2critic.o : ../../Modules/environment.o
pw2critic.o : ../../Modules/fft_base.o
pw2critic.o : ../../Modules/io_files.o
pw2critic.o : ../../Modules/io_global.o
pw2critic.o : ../../Modules/ions_base.o
pw2critic.o : ../../Modules/mp_global.o
pw2critic.o : ../../Modules/mp_world.o
pw2critic.o : ../../Modules/recvec.o
pw2critic.o : ../../Modules/wavefunctions.o
pw2critic.o : ../../PW/src/pwcom.o
pw2critic.o : ../../PW/src/start_k.o
pw2critic.o : ../../UtilXlib/mp.o
pw2gw.o : ../../FFTXlib/fft_interfaces.o
pw2gw.o : ../../Modules/cell_base.o
pw2gw.o : ../../Modules/constants.o
......
......@@ -184,7 +184,7 @@ SUBROUTINE weights_only ()
USE wvfct, ONLY : nbnd, wg, et
USE mp_images, ONLY : intra_image_comm
USE mp_pools, ONLY : inter_pool_comm
USE mp, ONLY : mp_bcast, mp_sum
USE mp, ONLY : mp_sum
USE io_global, ONLY : ionode, ionode_id
!
IMPLICIT NONE
......
......@@ -738,7 +738,7 @@ CONTAINS
USE uspp_param, ONLY : nh, nhm, upf
USE scf, ONLY : scf_type
USE fft_base, ONLY : dfftp
USE mp, ONLY : mp_bcast, mp_sum
USE mp, ONLY : mp_sum
USE mp_images, ONLY : intra_image_comm
USE io_global, ONLY : ionode_id
USE splinelib, ONLY : spline, splint
......
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