diff --git a/.gitignore b/.gitignore index 2c649f76..0dc475ab 100644 --- 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 index b68c4383..7d6d9eee 100644 --- 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 index d96c23ca..18fa5851 100644 --- 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