diff --git a/Docker/openmpi_dockerfile b/Docker/openmpi_dockerfile index 7600c215..04259c8a 100644 --- 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 index c1089b21..390c980f 100644 --- 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 index a25b4b5b..c38a0a52 100644 --- 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)