Merge branch 'spin_polarized' into 'master'

Spin polarized wannier2odd

Closes #4 and #1

See merge request elinscott/qe_koopmans!15

PP/src/Makefile

@@ -30,6 +30,7 @@ ggen1d.o \
 local_dos.o \
 local_dos_mag.o \
 local_dos1d.o \
+merge_evc.o \
 openfil_pp.o\
 partialdos.o \
 paw_postproc.o \
@@ -69,7 +70,7 @@ TLDEPS= pwlibs
 all : tldeps open_grid.x average.x bands.x dos.x epsilon.x initial_state.x fs.x \
       plan_avg.x plotband.x plotproj.x plotrho.x pmw.x pp.x projwfc.x \
       pawplot.x sumpdos.x pw2wannier90.x pw2critic.x pw2gw.x \
-      wannier_ham.x wannier_plot.x molecularpdos.x \
+      wannier_ham.x wannier_plot.x molecularpdos.x merge_evc.x \
       pw2bgw.x wfck2r.x fermi_velocity.x fermi_proj.x ppacf.x xctest_qe_libxc.x
 
 
@@ -100,6 +101,11 @@ dos.x : dos.o libpp.a $(MODULES) $(LIBOBJS)
 		dos.o libpp.a $(MODULES) $(LIBOBJS) $(QELIBS)
 	- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
 
+merge_evc.x : merge_evc.o libpp.a $(MODULES) $(LIBOBJS)
+	$(LD) $(LDFLAGS) -o $@ \
+	merge_evc.o libpp.a $(MODULES) $(LIBOBJS) $(QELIBS)
+	- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
+
 pawplot.x : pawplot.o libpp.a libpp.a $(MODULES) $(LIBOBJS)
 	$(LD) $(LDFLAGS) -o $@ \
 		pawplot.o libpp.a $(MODULES) $(LIBOBJS) $(QELIBS)

PP/src/cp_files.f90

@@ -23,74 +23,83 @@ MODULE cp_files
   CONTAINS
   !
   !-------------------------------------------------------------------
-  SUBROUTINE write_wannier_cp( iun, nword, nwann, ks_only, typ )
+  SUBROUTINE write_wannier_cp( iun, nword, norb, ks_only, typ )
     !-----------------------------------------------------------------
     !
-    ! ...  This routine takes the Wannier functions in input and 
-    ! ...  writes them into a file, readable by the CP-Koopmans code.
-    !
-    ! ...  split_evc_file = .false. : only one file called 'evcw.dat'
-    ! ...                             containing the 2 spin channels
-    ! ...                             is produced in output
-    !
-    ! ...  split_evc_file = .false. : two files called 'evcw1.dat' and 
-    ! ...                             'evcw2.dat' containing respectively
-    ! ...                             the spin up and spin down components
-    ! ...                             are produced 
-    !
-    ! ...  For ks_only = .true. the KS states are directly written into the 
-    ! ...  files 'evc_occupied.dat', 'evc0_empty1.dat' and 'evc0_empty2.dat'.
-    !
-    ! ...  NB: for the moment the spin down component is a copy of the spin up!
+    ! ...  This routine takes the Wannier/KS functions in input and 
+    ! ...  writes them into file(2), readable by the CP-Koopmans code.
+    ! ...  The output files are structured as below:
+    ! ...
+    ! ...  - ks_only=.false. and nspin=2
+    ! ...    the Wannier functions of the calculated spin component
+    ! ...    are written to a file called evcw.dat
+    ! ...
+    ! ...  - ks_only=.false. and nspin=1
+    ! ...    the Wannier functions of the only spin component present
+    ! ...    are written twice into two distinct files called evcw1.dat
+    ! ...    and evcw2.dat
+    ! ...
+    ! ...  - ks_only=.true. and nspin=2
+    ! ...    the KS wave functions of each spin component are written
+    ! ...    to two files: evc_occupied1.dat and evc_occupied2.dat (for
+    ! ...    occupied states), evc0_empty1.dat and evc0_empty2.dat (for 
+    ! ...    empty states)
+    ! ...
+    ! ...  - ks_only=.true. and nspin=1
+    ! ...    the KS wave functions of the spin component are written
+    ! ...    twice into two distinct files: evc_occupied1.dat and 
+    ! ...    evc_occupied2.dat (for occupied states), evc0_empty1.dat and
+    ! ...    evc0_empty2.dat (for empty states)
     !
     USE kinds,               ONLY : DP
     USE klist,               ONLY : nelec
     USE io_global,           ONLY : ionode, ionode_id
+    USE lsda_mod,            ONLY : nspin
     USE mp_bands,            ONLY : intra_bgrp_comm
     USE mp_wave,             ONLY : mergewf
     USE mp_world,            ONLY : mpime, nproc
     USE mp,                  ONLY : mp_sum
     USE noncollin_module,    ONLY : npol
     USE buffers,             ONLY : get_buffer
-    USE wannier,             ONLY : split_evc_file
     USE read_wannier,        ONLY : num_kpts
     USE fft_supercell,       ONLY : npwxcp, ig_l2g_cp
     !
     !
     IMPLICIT NONE
     !
-    INTEGER, INTENT(IN) :: iun                   ! unit to the WFs buffer
-    INTEGER, INTENT(IN) :: nword                 ! record length WF file
-    INTEGER, INTENT(IN) :: nwann                 ! num of (primitive cell) WFs
+    INTEGER, INTENT(IN) :: iun                     ! unit to the WFs buffer
+    INTEGER, INTENT(IN) :: nword                   ! record length WF file
+    INTEGER, INTENT(IN) :: norb                    ! num of (primitive cell) WFs
     LOGICAL, INTENT(IN) :: ks_only
-    CHARACTER(LEN=3), OPTIONAL, INTENT(IN) :: typ
+    CHARACTER(LEN=3), OPTIONAL, INTENT(IN) :: typ  ! required when ks_only=.true.
     !
     CHARACTER(LEN=20) :: filename
     INTEGER :: io_level = 1
     INTEGER :: cp_unit = 125
+    INTEGER :: num_files
     INTEGER :: npw_g                             ! global number of PWs
-    INTEGER :: ir, ibnd, ibnd_, ispin, ipw
-    INTEGER :: nwannx
+    INTEGER :: ir, ir_, ibnd, ibnd_, ifile, ipw
+    INTEGER :: norbx, nrtot
     COMPLEX(DP), ALLOCATABLE :: evc(:,:)
     COMPLEX(DP), ALLOCATABLE :: evc_g(:)
     !
     !
-    ALLOCATE( evc(npwxcp*npol,nwann) )
+    ALLOCATE( evc(npwxcp*npol,norb) )
     !
     IF ( ks_only ) THEN
       !
       IF ( .not. PRESENT(typ) ) &
         CALL errore( 'write_wannier_cp', 'ks_only=.true. needs typ', 1 )
       !
-      IF ( trim(typ) == 'occ' ) THEN
+      nrtot = num_kpts / nspin
+      !
+      IF ( typ == 'occ' ) THEN
         !
-        nwannx = nelec / 2 * num_kpts
-        split_evc_file = .false.
+        norbx = nelec / 2 * nrtot
         !
-      ELSEIF ( trim(typ) == 'emp' ) THEN
+      ELSEIF ( typ == 'emp' ) THEN
         !
-        nwannx = ( nwann - nelec / 2 ) * num_kpts
-        split_evc_file = .true.
+        norbx = ( norb - nelec / 2 ) * nrtot
         !
       ELSE
         !
@@ -100,55 +109,79 @@ SUBROUTINE write_wannier_cp( iun, nword, nwann, ks_only, typ )
       !
     ELSE
       !
-      nwannx = nwann * num_kpts
+      nrtot = num_kpts
+      norbx = norb * nrtot
       !
     ENDIF
     !
     npw_g = npwxcp
     CALL mp_sum( npw_g, intra_bgrp_comm )
     ALLOCATE( evc_g(npw_g) )
     !
-    IF ( .not. split_evc_file .and. ionode ) THEN
-      !
-      IF ( ks_only ) THEN
-        filename = 'evc_occupied.dat'
-      ELSE
-        filename = 'evcw.dat'
-      ENDIF
-      !
-      OPEN( UNIT=cp_unit, FILE=trim(filename), STATUS='unknown', FORM='unformatted' )
-      WRITE( cp_unit ) npw_g, nwannx*2
-      !
+    ! ... the only case where we want to write one file only is when
+    ! ... we are calculating Wannier functions in the spin polarized
+    ! ... case, since each spin channel is calculated independently.
+    ! ... In all the other cases we want two files:
+    ! ...
+    ! ...   - evcw1.dat and evcw2.dat, which are one the copy of the
+    ! ...     other, when calculating Wannier functions (ks_only=.false.)
+    ! ...
+    ! ...   - evc_XXX1.dat and evc_XXX2.dat (where XXX is 'occupied' 
+    ! ...     or empty) when calculating KS states (ks_only=.true.)
+    ! ...     where evc_XXX2.dat is whether a copy of evc_XXX1.dat
+    ! ...     or a file written independently depending on the value
+    ! ...     of nspin
+    !
+    IF ( nspin == 1 .or. ks_only ) THEN
+      num_files = 2
+    ELSE
+      num_files = 1
     ENDIF
     !
     ! ... here we gather the wfc from all the processes
-    ! ... and we write it to file (nspin=2 in CP-Koopmans)
+    ! ... and we write it to file(s) (in CP Koopmans nspin=2 always!).
     !
-    DO ispin = 1, 2
+    DO ifile = 1, num_files
       !
-      IF ( split_evc_file .and. ionode ) THEN
+      IF ( ks_only ) THEN
         !
-        IF ( ks_only ) THEN
-          WRITE( filename, 100 ) ispin
+        IF ( typ == 'occ' ) THEN
+          WRITE( filename, 101 ) ifile
         ELSE
-          WRITE( filename, 101 ) ispin
+          WRITE( filename, 102 ) ifile
         ENDIF
         !
-        OPEN( UNIT=cp_unit, FILE=trim(filename), STATUS='unknown', FORM='unformatted' )
-        WRITE( cp_unit ) npw_g, nwannx
+      ELSE
+        !
+        IF ( num_files == 1 ) THEN
+          filename = 'evcw.dat'
+        ELSE
+          WRITE( filename, 100 ) ifile
+        ENDIF
         !
       ENDIF
       !
-      DO ir = 1, num_kpts
+      IF ( ionode ) THEN
+        OPEN( UNIT=cp_unit, FILE=filename, STATUS='unknown', FORM='unformatted' )
+        WRITE( cp_unit ) npw_g, norbx
+      ENDIF
+      !
+      !
+      DO ir = 1, nrtot
+        !
+        IF ( ks_only .and. nspin == 2 ) THEN
+          ir_ = ir + (ifile-1)*nrtot
+        ELSE
+          ir_ = ir
+        ENDIF
         !
-        CALL get_buffer( evc, nword, iun, ir )
+        CALL get_buffer( evc, nword, iun, ir_ )
         !
-        DO ibnd = 1, nwannx/num_kpts
+        DO ibnd = 1, norbx/nrtot
           !
-          IF ( ks_only .and. typ == 'emp' ) THEN
-            ibnd_ = ibnd + nelec / 2
-          ELSE
-            ibnd_ = ibnd
+          ibnd_ = ibnd
+          IF ( ks_only ) THEN
+            IF ( typ == 'emp' ) ibnd_ = ibnd + nelec / 2
           ENDIF
           !
           evc_g(:) = ( 0.D0, 0.D0 )
@@ -165,15 +198,14 @@ SUBROUTINE write_wannier_cp( iun, nword, nwann, ks_only, typ )
         !
       ENDDO
       !
-      IF ( split_evc_file .and. ionode ) CLOSE ( cp_unit )
+      IF ( ionode ) CLOSE ( cp_unit )
       !
     ENDDO
     !
-    IF ( .not. split_evc_file .and. ionode ) CLOSE( cp_unit )
-    !
     !
-100 FORMAT( 'evc0_empty', I1, '.dat' )
-101 FORMAT( 'evcw', I1, '.dat' )
+100 FORMAT( 'evcw', I1, '.dat' )
+101 FORMAT( 'evc_occupied', I1, '.dat' )
+102 FORMAT( 'evc0_empty', I1, '.dat' )
     !
     !
   END SUBROUTINE write_wannier_cp

PP/src/make.depend

@@ -352,6 +352,12 @@ local_dos_mag.o : ../../PW/src/pwcom.o
 local_dos_mag.o : ../../PW/src/scf_mod.o
 local_dos_mag.o : ../../UtilXlib/mp.o
 local_dos_mag.o : ../../upflib/uspp.o
+merge_evc.o : ../../Modules/environment.o
+merge_evc.o : ../../Modules/io_global.o
+merge_evc.o : ../../Modules/kind.o
+merge_evc.o : ../../Modules/mp_global.o
+merge_evc.o : ../../UtilXlib/clocks_handler.o
+merge_evc.o : ../../UtilXlib/error_handler.o
 molecularpdos.o : ../../Modules/constants.o
 molecularpdos.o : ../../Modules/environment.o
 molecularpdos.o : ../../Modules/io_global.o