adapt vasp patch files for ver6.3.2

TRIQS · Aug 22, 2022 · fd41678 · fd41678
1 parent 6b315f0
commit fd41678
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Showing 3 changed files with 9 additions and 5 deletions.
diff --git a/Docker/openmpi_dockerfile b/Docker/openmpi_dockerfile
@@ -119,6 +119,12 @@ RUN cd /source && wget --quiet https://gitlab.com/QEF/q-e/-/archive/qe-7.0/q-e-q
 #ADD csc_vasp.tar.gz /vasp/
 #COPY openmpi_vasp.makefile /vasp/makefile.include
 
+# patch for Vasp CSC
+#COPY vasp_diffs /vasp/vasp_diffs
+#RUN cd /vasp/src \
+    #&& for name in electron.F fileio.F locproj.F mlwf.F .objects; \
+       #do patch $name -p1 -i ../vasp_diffs/$name; done
+
 #RUN  cd /vasp/ \
      #&& make std \
      #&& rm -rf src/ build/ arch/

diff --git a/Docker/vasp_diffs/electron.F b/Docker/vasp_diffs/electron.F
@@ -6,7 +6,7 @@
 656a660,661
 >       flush(17)
 >       print *, ' '
-697,704c702,718
+697,704c702,720
 <          IF (IO%LORBIT==14) CALL SPHPRO_FAST( &
 <               GRID,LATT_CUR, P,T_INFO,W, WDES, 71,IO%IU6,&
 <               INFO%LOVERL,LMDIM,CQIJ, LDIMP, LDIMP,LMDIMP,INNER_STEP, IO%LORBIT,PAR, &
@@ -26,10 +26,12 @@
 >                  EFERMI, KPOINTS%EMIN, KPOINTS%EMAX)
 >             CALL LPRJ_PROALL(W,WDES,P,CQIJ,LATT_CUR,LPRJ_functions,LPRJ_COVL,T_INFO,INFO,IO)
 >             CALL LPRJ_WRITE(LPRJ_functions,LPRJ_COVL,IO%IU6, IO%IU0, W, EFERMI)
+>             ! CALL LPRJ_LDApU(IO, W)   ! write a LDA+U GAMMA file
 >             CALL LPRJ_DEALLOC
 > 
 >             IF (WANNIER90()) THEN
 >                 CALL KPAR_SYNC_ALL(WDES,W)
 >                 CALL MLWF_MAIN(WDES,W,P,KPOINTS,CQIJ,T_INFO,LATT_CUR,INFO,IO,MLWF_GLOBAL)
+>                 CALL WRITE_EIGENVAL(WDES, W, IO%IU6)
 >             ENDIF
 >          ENDIF
diff --git a/Docker/vasp_diffs/mlwf.F b/Docker/vasp_diffs/mlwf.F
@@ -21,7 +21,3 @@
 <    ! or unitary matrix contrained optimization (umco)
 <    ELSE
 <       CALL MLWF_TRAFO_RUN(P_MLWF,W,P,CQIJ,LATT_CUR,T_INFO,INFO,IO)
-1125c1132
-<       MLWF%LPRJ_functions(IS)%spin_qaxis = proj_s_qaxisx(3,IS)
----
->       MLWF%LPRJ_functions(IS)%spin_qaxis = proj_s_qaxisx(:,IS)