merge with the latest develop

.ci/cineca.yml

@@ -1,6 +1,11 @@
-# UtilXlib UnitTesting 
+# ====================
+# UtilXlib UnitTesting
+# ====================
+
 build:cudampiomp:
   tags: [galileo]
+  only:
+    - /utilxlib/i
   script:
     - module load profile/advanced pgi/17.10 cuda/8.0.61
     - ./configure --enable-openmp
@@ -9,6 +14,8 @@ build:cudampiomp:
 
 build:intelmpiomp:
   tags: [galileo]
+  only:
+    - /utilxlib/i
   script:
     - module load profile/advanced intel intelmpi
     - ./configure --enable-openmp
@@ -17,6 +24,8 @@ build:intelmpiomp:
 
 build:cudampi:
   tags: [galileo]
+  only:
+    - /utilxlib/i
   script:
     - module load profile/advanced pgi/17.10 cuda/8.0.61
     - ./configure
@@ -25,6 +34,8 @@ build:cudampi:
 
 build:intelmpi:
   tags: [galileo]
+  only:
+    - /utilxlib/i
   script:
     - module load profile/advanced intel intelmpi
     - ./configure
@@ -103,10 +114,6 @@ build:cudafortran:
     - module purge
     - module load profile/global pgi/17.10 cuda/8.0.61
     - module list
-    #- git checkout develop
-    #- git merge -X ours --no-edit origin/configcuda
-    #- git merge -X theirs --no-edit origin/mpicuda
-    #- git merge -X theirs --no-edit origin/cudadiag
     - ./configure --enable-openmp --with-cuda=$CUDA_HOME
     - make pw cp
     - make clean

CPV/src/cp_restart_new.f90

@@ -95,7 +95,7 @@ SUBROUTINE cp_writefile( ndw, ascii, nfi, simtime, acc, nk, xk,          &
       USE tsvdw_module,             ONLY : vdw_isolated, vdw_econv_thr
       USE wrappers,                 ONLY : f_copy
       USE uspp,                     ONLY : okvan
-      USE input_parameters,         ONLY : vdw_corr, london, starting_ns_eigenvalue
+      USE input_parameters,         ONLY : vdw_corr, starting_ns_eigenvalue
       USE qexsd_module,             ONLY: qexsd_init_vdw, qexsd_init_hybrid, qexsd_init_dftU 
       USE qexsd_input, ONLY: qexsd_init_k_points_ibz
 
@@ -170,28 +170,28 @@ SUBROUTINE cp_writefile( ndw, ascii, nfi, simtime, acc, nk, xk,          &
       INTEGER               :: natomwfc, nbnd_, nb, ib
       REAL(DP), ALLOCATABLE :: mrepl(:,:)
       LOGICAL               :: exst
-      INTEGER               :: inlc
       TYPE(output_type) :: output_obj
       LOGICAL :: is_hubbard(ntypx), empirical_vdw  
       TYPE(occupations_type)       :: bands_occu 
       TYPE(k_points_IBZ_type)      :: k_points_IBZ 
       CHARACTER(LEN=6), EXTERNAL   :: int_to_char
-      TYPE (vdW_type),POINTER      :: vdW_ =>NULL() 
-      TYPE (dftU_type),POINTER     :: dftU_ => NULL() 
-      TYPE (hybrid_type),POINTER   :: hybrid_ => NULL() 
+      TYPE (vdW_type),POINTER      :: vdW_ 
+      TYPE (dftU_type),POINTER     :: dftU_ 
+      TYPE (hybrid_type),POINTER   :: hybrid_
       REAL(DP),ALLOCATABLE         :: london_c6_(:) 
       CHARACTER(LEN=3),ALLOCATABLE :: species_(:) 
       REAL(DP),TARGET              :: lond_rcut_, lond_s6_, ts_vdw_econv_thr_      
       REAL(DP),POINTER             :: london_s6_pt, lonrcut_opt, ts_thr_opt 
       INTEGER,POINTER              :: nbnd_pt, nbnd_up_pt, nbnd_dw_pt 
       CHARACTER(LEN=20),TARGET     :: non_locc_, vdw_corr_ 
-      CHARACTER(LEN=20),POINTER    :: non_locc_opt=>NULL(), vdw_corr_opt=>NULL()
-      LOGICAL,POINTER              :: ts_isol_opt => NULL() 
+      CHARACTER(LEN=20),POINTER    :: non_locc_opt, vdw_corr_opt 
+      LOGICAL,POINTER              :: ts_isol_opt 
       LOGICAL,TARGET               :: ts_vdW_isolated_ 
       !
       ! ... subroutine body
       !
       NULLIFY( london_s6_pt, lonrcut_opt, ts_thr_opt, nbnd_pt, nbnd_up_pt, nbnd_dw_pt) 
+      NULLIFY ( vdW_, dftU_, hybrid_, non_locc_opt, vdw_corr_opt, ts_isol_opt )
       CALL start_clock('restart')
       !
       IF( force_pairing ) &
@@ -271,7 +271,8 @@ SUBROUTINE cp_writefile( ndw, ascii, nfi, simtime, acc, nk, xk,          &
 ! ... HEADER
 !-------------------------------------------------------------------------------
          !
-         CALL qexsd_openschema(TRIM( dirname ) // TRIM( xmlpun_schema ), 'CPV' )
+         CALL qexsd_openschema(TRIM( dirname ) // TRIM( xmlpun_schema ), 'CPV',&
+              title)
          output_obj%tagname="output"
          output_obj%lwrite = .TRUE.
 !-------------------------------------------------------------------------------
@@ -513,8 +514,7 @@ SUBROUTINE cp_writefile( ndw, ascii, nfi, simtime, acc, nk, xk,          &
            IF ( TRIM(sourcefile) /= TRIM(filename) ) &
                 ierr = f_copy(sourcefile, filename)
         END DO
-        inlc = get_inlc()
-        IF ( inlc > 0 ) THEN 
+        IF ( get_inlc() > 0 ) THEN 
            sourcefile= TRIM(kernel_file_name)
            filename = TRIM(dirname)//TRIM(vdw_table_name)
            IF ( TRIM(sourcefile) /= TRIM(filename) ) & 
@@ -689,11 +689,11 @@ SUBROUTINE cp_readfile( ndr, ascii, nfi, simtime, acc, nk, xk,   &
       TYPE (parallel_info_type) :: parinfo_obj
       TYPE (general_info_type ) :: geninfo_obj 
       TYPE (Node),POINTER       :: root, nodePointer
-      CHARACTER(LEN=20) :: dft_name
+      CHARACTER(LEN=20) :: dft_name, vdw_corr
       CHARACTER(LEN=32) :: exxdiv_treatment, U_projection
-      CHARACTER(LEN=256):: vdw_corr
-      INTEGER :: nq1, nq2, nq3, lda_plus_U_kind, inlc
-      REAL(dp):: ecutfock, exx_fraction, screening_parameter, ecutvcut
+      LOGICAL :: ldftd3
+      INTEGER :: nq1, nq2, nq3, lda_plus_U_kind
+      REAL(dp):: exx_fraction, screening_parameter, ecutfock, ecutvcut,local_thr
       LOGICAL :: x_gamma_extrapolation
       REAL(dp):: hubbard_dum(3,nsp)
       CHARACTER(LEN=6), EXTERNAL :: int_to_char
@@ -794,21 +794,22 @@ SUBROUTINE cp_readfile( ndr, ascii, nfi, simtime, acc, nk, xk,   &
 
       CALL qexsd_copy_dft ( output_obj%dft, nsp, atm, dft_name, &
            nq1, nq2, nq3, ecutfock, exx_fraction, screening_parameter, &
-           exxdiv_treatment, x_gamma_extrapolation, ecutvcut, &
+           exxdiv_treatment, x_gamma_extrapolation, ecutvcut, local_thr, &
            lda_plus_U, lda_plus_U_kind, U_projection, Hubbard_l, Hubbard_lmax,&
            Hubbard_U, Hubbard_dum(1,:), Hubbard_dum(2,:), Hubbard_dum(3,:), &
            Hubbard_dum, &
-           vdw_corr,  llondon, ts_vdw, lxdm, inlc, vdw_table_name, scal6, &
-           lon_rcut, vdw_isolated)
+           vdw_corr, vdw_table_name, scal6, lon_rcut, vdw_isolated)
+      CALL set_vdw_corr (vdw_corr, llondon, ldftd3, ts_vdw, lxdm )
+      IF ( ldftd3 ) CALL errore('cp_readfile','DFT-D3 not implemented',1)
       !
       lsda_ = output_obj%magnetization%lsda
       IF ( lsda_ .AND. (nspin /= 2) ) CALL errore('cp_readfile','wrong spin',1)
       !
       nbnd_ = nupdwn(1)
       ALLOCATE( occ_(nbnd_, nspin), et_(nbnd_, nspin) )
       CALL qexsd_copy_band_structure( output_obj%band_structure, lsda_, &
-              nk_, isk_, natomwfc, nbnd_up, nbnd_dw, nelec_, wk_, occ_, &
-              ef, ef_up, ef_dw, et_ )
+           nk_, isk_, natomwfc, nbnd, nbnd_up, nbnd_dw, nelec_, xk, &
+           wk_, occ_, ef, ef_up, ef_dw, et_ )
       ! FIXME: in the call, the same array is passed as both occ0 and occm!
       DO iss = 1, nspin
          ib = iupdwn(iss)
@@ -1479,11 +1480,11 @@ SUBROUTINE cp_read_cell( ndr, tmp_dir, ascii, ht, &
     INTEGER          :: ibrav_
     INTEGER          :: nat_
     INTEGER          :: nsp_
-    INTEGER          :: ityp_(nat) 
+    INTEGER, ALLOCATABLE  :: ityp_(:) 
     REAL(DP)         :: alat_
     REAL(DP)         :: a1_(3), a2_(3), a3_(3)
     REAL(DP)         :: b1_(3), b2_(3), b3_(3)
-    REAL(DP)         :: tau_(3,nat) 
+    REAL(DP), ALLOCATABLE :: tau_(:,:) 
     CHARACTER(LEN=3) :: atm_(ntypx)
     TYPE(output_type) :: output_obj
     TYPE(Node),POINTER :: root, simpleNode, timestepsNode, cellNode, stepNode

CPV/src/make.depend

@@ -717,6 +717,7 @@ manycp.o : ../../Modules/read_input.o
 manycp.o : input.o
 metaxc.o : ../../Modules/funct.o
 metaxc.o : ../../Modules/kind.o
+metaxc.o : ../../Modules/xc_mgga_drivers.o
 modules.o : ../../Modules/kind.o
 modules.o : ../../Modules/uspp.o
 move_electrons.o : ../../Modules/cell_base.o