Cleaned up VASP diff files for CSC

TRIQS · Sep 13, 2023 · aace46a · aace46a
1 parent ec25b47
commit aace46a
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Showing 3 changed files with 10 additions and 21 deletions.
diff --git a/.gitignore b/.gitignore
@@ -10,7 +10,7 @@ ipynb_checkpoints
 .ipynb_checkpoints
 
 POTCAR
-vasp.6.3.0.tgz
+vasp*.tgz
 
 doc/input_output/DMFT_input/advanced.rst
 doc/input_output/DMFT_input/dft.rst

diff --git a/Docker/vasp_diffs/electron.F b/Docker/vasp_diffs/electron.F
@@ -3,27 +3,17 @@
 656a658,659
 >       flush(17)
 >       print *, ' '
-701,708c704,717
-<          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, &
-<               EFERMI, KPOINTS%EMIN, KPOINTS%EMAX)
-<          CALL LPRJ_PROALL(W,WDES,P,CQIJ,LATT_CUR,LPRJ_functions,LPRJ_COVL,T_INFO,INFO,IO)
+706,708c709,717
 <          CALL LPRJ_WRITE(LPRJ_functions,LPRJ_COVL,IO%IU6, IO%IU0, W)
 <          CALL LPRJ_LDApU(IO, W)   ! write a LDA+U GAMMA file
 <          CALL LPRJ_DEALLOC
 ---
->         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, &
->              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 only for debug
->         CALL LPRJ_DEALLOC
+>          CALL LPRJ_WRITE(LPRJ_functions,LPRJ_COVL,IO%IU6, IO%IU0, W, EFERMI)
+>          ! CALL LPRJ_LDApU(IO, W)   ! write a LDA+U GAMMA file only for debug
+>          CALL LPRJ_DEALLOC
 > 
->           IF (WANNIER90()) THEN
+>          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
@@ -16,8 +16,7 @@
 <       CALL LPRJ_WRITE(MLWF%LPRJ_functions,MLWF%LPRJ_COVL,IO%IU6,IO%IU0,W)
 ---
 >       CALL LPRJ_WRITE(MLWF%LPRJ_functions,MLWF%LPRJ_COVL,IO%IU6,IO%IU0,W, FERMILEVEL)
-579,582d589
-<    ! or the one-shot method
-<    ! or unitary matrix contrained optimization (umco)
+581c592
 <    ELSE
-<       CALL MLWF_TRAFO_RUN(P_MLWF,W,P,CQIJ,LATT_CUR,T_INFO,INFO,IO)
+---
+>    ELSE IF (MOD(INFO%ICHARG,10)/=5) THEN