From ec25b47cb32665ff9cb65f1c930f09dc37211dd3 Mon Sep 17 00:00:00 2001
From: Alexander Hampel <ahampel@flatironinstitute.org>
Date: Wed, 6 Sep 2023 17:31:14 +0200
Subject: [PATCH] [build] update Vasp patches for ver 6.4

---
 Docker/vasp_diffs/electron.F | 38 ++++++++++++++----------------------
 Docker/vasp_diffs/fileio.F   |  2 +-
 Docker/vasp_diffs/locproj.F  |  6 +++---
 Docker/vasp_diffs/mlwf.F     |  4 ++--
 4 files changed, 21 insertions(+), 29 deletions(-)

diff --git a/Docker/vasp_diffs/electron.F b/Docker/vasp_diffs/electron.F
index 390c980f..b68c4383 100644
--- a/Docker/vasp_diffs/electron.F
+++ b/Docker/vasp_diffs/electron.F
@@ -1,12 +1,9 @@
 69a70
 >       USE mlwf
-159a161,162
-> ! existence of file vasp.suppress_projs, only needed in ICHARG=5 mode
->       LOGICAL :: LSUPPRESS_PROJS_EXISTS
-656a660,661
+656a658,659
 >       flush(17)
 >       print *, ' '
-697,704c702,720
+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, &
@@ -16,22 +13,17 @@
 <          CALL LPRJ_LDApU(IO, W)   ! write a LDA+U GAMMA file
 <          CALL LPRJ_DEALLOC
 ---
->          INQUIRE(FILE='vasp.suppress_projs',&
->                  EXIST=LSUPPRESS_PROJS_EXISTS)
+>         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
 > 
->          IF (.NOT. LSUPPRESS_PROJS_EXISTS) THEN
->             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
->             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
+>           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
diff --git a/Docker/vasp_diffs/fileio.F b/Docker/vasp_diffs/fileio.F
index 746f73e5..3e155adc 100644
--- a/Docker/vasp_diffs/fileio.F
+++ b/Docker/vasp_diffs/fileio.F
@@ -1,4 +1,4 @@
-1726c1726,1728
+1755c1755,1757
 <         WRITE(IO%IU0,*) 'reading the density matrix from GAMMA'
 ---
 >         IF (IO%IU0>=0) THEN
diff --git a/Docker/vasp_diffs/locproj.F b/Docker/vasp_diffs/locproj.F
index 12e507a7..052f06f6 100644
--- a/Docker/vasp_diffs/locproj.F
+++ b/Docker/vasp_diffs/locproj.F
@@ -1,10 +1,10 @@
-2790c2790
+2800c2800
 <       SUBROUTINE LPRJ_WRITE(LPRJ_functions,LPRJ_COVL,IU6,IU0,W)
 ---
 >       SUBROUTINE LPRJ_WRITE(LPRJ_functions,LPRJ_COVL,IU6,IU0,W,EFERMI)
-2797a2798
+2807a2808
 >       REAL(q) :: EFERMI
-2927c2928
+2939c2940
 <          WRITE(99,'(4I6,"  # of spin, # of k-points, # of bands, # of proj" )') NS,NK,NB,NF
 ---
 >          WRITE(99,'(4I6,F12.7,"  # of spin, # of k-points, # of bands, # of proj, Efermi" )') W%WDES%NCDIJ,NK,NB,NF,EFERMI
diff --git a/Docker/vasp_diffs/mlwf.F b/Docker/vasp_diffs/mlwf.F
index c38a0a52..d96c23ca 100644
--- a/Docker/vasp_diffs/mlwf.F
+++ b/Docker/vasp_diffs/mlwf.F
@@ -12,11 +12,11 @@
 >        IF (NUM_WANN == 0) NUM_WANN = P_MLWF%NUM_WANN
 >    ENDIF
 > 
-563c574
+566c577
 <       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)
-576,579d586
+579,582d589
 <    ! or the one-shot method
 <    ! or unitary matrix contrained optimization (umco)
 <    ELSE