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fc_6.4.1.patch
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fc_6.4.1.patch
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diff -crB VASP6.4.1_Source/vasp.6.4.1/src/constr_cell_relax.F vasp_6.4.1_fc/src/constr_cell_relax.F
*** VASP6.4.1_Source/vasp.6.4.1/src/constr_cell_relax.F Wed Apr 5 00:44:10 2023
--- vasp_6.4.1_fc/src/constr_cell_relax.F Wed Mar 13 22:22:41 2024
***************
*** 24,32 ****
!
!-----------------------------------------------------------------------
! SUBROUTINE CONSTR_CELL_RELAX(FCELL)
USE prec
REAL(q) FCELL(3,3)
! just one simple example
! relaxation in x directions only
--- 24,38 ----
!
!-----------------------------------------------------------------------
! ! SJ
! ! (1,1) | (2,1) | (3,1)
! ! (1,2) | (2,2) | (3,2)
! ! (1,3) | (2,3) | (3,3)
!
! SUBROUTINE CONSTR_CELL_RELAX(FCELL,LFIX_XY,LFIX_XY_COL,LFIX_Z,LFIX_Z_COL)
USE prec
REAL(q) FCELL(3,3)
+ LOGICAL LFIX_XY,LFIX_XY_COL,LFIX_Z,LFIX_Z_COL
! just one simple example
! relaxation in x directions only
***************
*** 38,43 ****
--- 44,87 ----
! FCELL=0 ! F90 style: set the whole array to zero
! FCELL(3,3)=SAVE
+ !SJ edit
+ IF(LFIX_XY) THEN
+ ! relaxation in z directions only (for independent z)
+ FCELL(1,1)=0
+ FCELL(2,1)=0
+ FCELL(3,1)=0
+ FCELL(1,2)=0
+ FCELL(2,2)=0
+ FCELL(3,2)=0
+ ENDIF
+
+ !SJ edit
+ IF(LFIX_XY_COL) THEN
+ ! relaxation in z col directions only (for independent z)
+ FCELL(1,1)=0
+ FCELL(2,1)=0
+ FCELL(1,2)=0
+ FCELL(2,2)=0
+ FCELL(1,3)=0
+ FCELL(2,3)=0
+ ENDIF
+
+ !SJ edit
+ IF(LFIX_Z) THEN
+ ! relaxation in x,y directions only (for independent z)
+ FCELL(1,3)=0
+ FCELL(2,3)=0
+ FCELL(3,3)=0
+ ENDIF
+
+ !SJ edit
+ IF(LFIX_Z_COL) THEN
+ ! relaxation in x,y col directions only (for independent z)
+ FCELL(3,1)=0
+ FCELL(3,2)=0
+ FCELL(3,3)=0
+ ENDIF
+
RETURN
END SUBROUTINE
diff -crB VASP6.4.1_Source/vasp.6.4.1/src/dyna.F vasp_6.4.1_fc/src/dyna.F
*** VASP6.4.1_Source/vasp.6.4.1/src/dyna.F Wed Apr 5 00:44:10 2023
--- vasp_6.4.1_fc/src/dyna.F Mon Dec 11 22:45:21 2023
***************
*** 1227,1232 ****
--- 1227,1272 ----
ENDIF
END SUBROUTINE
+ !SJ: Subroutine-force correction
+ SUBROUTINE CORRECT_FORCES(IU0,T_INFO,VEL,TIFOR,LATT_CUR)
+ USE lattice
+ USE poscar
+ IMPLICIT NONE
+
+ INTEGER IU0
+ TYPE (latt) LATT_CUR
+ TYPE (type_info) T_INFO
+ REAL(q) TIFOR(3,T_INFO%NIONS),VEL(3,T_INFO%NIONS)
+ ! local
+ INTEGER NI,M,NI_LOOP
+ REAL(q) VTMP(3,T_INFO%NIONS)
+
+
+ DO NI=1,T_INFO%NIONS !from 1st ion to last ion
+ !-----reset the selected force coordinates (warning: forces are
+ ! given in cartesian, selection is made in direct coordinates!):
+ DO M=1,3
+ VTMP(M,NI)=TIFOR(M,NI) !VTMP is initialized
+ ENDDO
+ ENDDO
+
+ IF (IU0>1) WRITE(IU0,*)'CARTESIAN F:', VTMP
+
+ DO NI=1,T_INFO%NIONS
+ VTMP(1,NI) = VTMP(1,NI) - T_INFO%FORCES_X(NI)*T_INFO%SCALING !Restoring force
+ VTMP(2,NI) = VTMP(2,NI) - T_INFO%FORCES_Y(NI)*T_INFO%SCALING !Restoring force
+ VTMP(3,NI) = VTMP(3,NI) - T_INFO%FORCES_Z(NI)*T_INFO%SCALING !Restoring force
+ ENDDO
+
+ IF (IU0>1) WRITE(IU0,*)'CORRECTED F:', VTMP
+
+ DO NI=1,T_INFO%NIONS
+ DO M=1,3
+ TIFOR(M,NI)=VTMP(M,NI) !return forces
+ ENDDO
+ ENDDO
+
+ END SUBROUTINE
SUBROUTINE SET_SELECTED_VEL_ZERO(T_INFO,VEL,LATT_CUR)
USE lattice
diff -crB VASP6.4.1_Source/vasp.6.4.1/src/main.F vasp_6.4.1_fc/src/main.F
*** VASP6.4.1_Source/vasp.6.4.1/src/main.F Wed Apr 5 00:44:11 2023
--- vasp_6.4.1_fc/src/main.F Wed Mar 13 22:18:22 2024
***************
*** 622,627 ****
--- 622,632 ----
WRITE(TIU6,*)'INCAR:'
WRITE(TIU6,'(a)') str(INCAR_F, INDENTATION=3)
ENDIF
+
+ !SJ edit
+ !Allocate Forces and scaling parameter
+ ALLOCATE(T_INFO%FORCES_X(NIOND),T_INFO%FORCES_Y(NIOND),T_INFO%FORCES_Z(NIOND))
+
! first scan of POTCAR to get LDIM, LMDIM, LDIM2 ...
LDIM =16
LDIM2=(LDIM*(LDIM+1))/2
***************
*** 679,684 ****
--- 684,690 ----
INFO%LASPH,INFO%TURBO,INFO%IRESTART,INFO%NREBOOT,INFO%NMIN,INFO%EREF, &
INFO%NLSPLINE,FFTW_PLAN_EFFORT, &
IO%LH5, IO%LWAVEH5, IO%LCHARGH5, IO%VELOCITY &
+ ,T_INFO%LFIX_XY,T_INFO%LFIX_XY_COL,T_INFO%LFIX_Z,T_INFO%LFIX_Z_COL,T_INFO%FORCES_X,T_INFO%FORCES_Y,T_INFO%FORCES_Z,T_INFO%SCALING & !SJ
#ifdef libbeef
,LBEEFENS,LBEEFBAS &
#endif
***************
*** 3133,3138 ****
--- 3139,3154 ----
IF (IO%IU0>=0) WRITE(TIU0,*)'entering main loop'
+ !SJ: log input
+ IF (IO%IU0>1) WRITE(TIU0,*)'fix xy:',T_INFO%LFIX_XY
+ IF (IO%IU0>1) WRITE(TIU0,*)'fix xy_col:',T_INFO%LFIX_XY_COL
+ IF (IO%IU0>1) WRITE(TIU0,*)'fix z:',T_INFO%LFIX_Z
+ IF (IO%IU0>1) WRITE(TIU0,*)'fix z_col:',T_INFO%LFIX_Z_COL
+ IF (IO%IU0>1) WRITE(TIU0,*)'forces x:',T_INFO%FORCES_X
+ IF (IO%IU0>1) WRITE(TIU0,*)'forces y:',T_INFO%FORCES_Y
+ IF (IO%IU0>1) WRITE(TIU0,*)'forces z:',T_INFO%FORCES_Z
+ IF (IO%IU0>1) WRITE(TIU0,*)'scaling:',T_INFO%SCALING
+
NSTEP = 0
CALL START_TIMING("LOOP+")
***************
*** 3631,3636 ****
--- 3647,3655 ----
IF (DYN%IBRION /=5 .AND. DYN%IBRION /=6 .AND. DYN%IBRION /=7 ) &
CALL SET_SELECTED_FORCES_ZERO(T_INFO,DYN%VEL,TIFOR,LATT_CUR)
+ !SJ: force correction
+ CALL CORRECT_FORCES(IO%IU0,T_INFO,DYN%VEL,TIFOR,LATT_CUR)
+
EKIN=0
EKIN_LAT=0
TEIN=0
***************
*** 4124,4130 ****
ENDDO
ENDIF
! CALL CONSTR_CELL_RELAX(D2SIF)
IF (FACTSI/=0) THEN
DO I=1,3
--- 4143,4149 ----
ENDDO
ENDIF
! CALL CONSTR_CELL_RELAX(D2SIF,T_INFO%LFIX_XY,T_INFO%LFIX_XY_COL,T_INFO%LFIX_Z,T_INFO%LFIX_Z_COL) !SJ
IF (FACTSI/=0) THEN
DO I=1,3
diff -crB VASP6.4.1_Source/vasp.6.4.1/src/poscar_struct.F vasp_6.4.1_fc/src/poscar_struct.F
*** VASP6.4.1_Source/vasp.6.4.1/src/poscar_struct.F Wed Apr 5 00:44:11 2023
--- vasp_6.4.1_fc/src/poscar_struct.F Wed Mar 13 22:15:42 2024
***************
*** 37,42 ****
--- 37,50 ----
CHARACTER (LEN=64), POINTER :: SHA256(:) => NULL() !< type information for each ion
CHARACTER (LEN=20), POINTER :: TYPEF(:) => NULL() !< full potential type information
#endif
+ LOGICAL LFIX_XY ! SJ: fix lattice constant x and y
+ LOGICAL LFIX_XY_COL ! SJ: fix lattice constant x and y
+ LOGICAL LFIX_Z ! SJ: fix lattice constant z
+ LOGICAL LFIX_Z_COL ! SJ: fix lattice constant z
+ REAL(q), POINTER :: FORCES_X(:) ! SJ: Born effective charges of each atom
+ REAL(q), POINTER :: FORCES_Y(:) ! SJ: Born effective charges of each atom
+ REAL(q), POINTER :: FORCES_Z(:) ! SJ: Born effective charges of each atom
+ REAL(q) SCALING ! SJ: scaling parameter to force correction
END TYPE
diff -crB VASP6.4.1_Source/vasp.6.4.1/src/reader.F vasp_6.4.1_fc/src/reader.F
*** VASP6.4.1_Source/vasp.6.4.1/src/reader.F Wed Apr 5 00:44:11 2023
--- vasp_6.4.1_fc/src/reader.F Wed Mar 13 22:38:16 2024
***************
*** 22,27 ****
--- 22,28 ----
& LASPH,TURBO,IRESTART,NREBOOT,NMIN,EREF, &
& NLSPLINE,FFTW_PLAN_EFFORT, &
& LH5,LWAVEH5,LCHARGH5,VELOCITY &
+ & ,LFIX_XY,LFIX_XY_COL,LFIX_Z,LFIX_Z_COL,FORCES_X,FORCES_Y,FORCES_Z,SCALING & !SJ
#ifdef libbeef
& ,LBEEFENS,LBEEFBAS &
#endif
***************
*** 67,76 ****
& LBEEFENS,LBEEFBAS, &
& LPLANE_WISE, &
& LASPH,INTERACTIVE,LORBITALREAL,LVCADER, &
! & LCONT, LH5, LWAVEH5, LCHARGH5, VELOCITY
DIMENSION POMASS(NTYPD),RWIGS(NTYPP), &
& ROPT(NTYPD),DARWIN_V(NTYPD),DARWIN_R(NTYPD),VCA(NTYPD)
! DIMENSION ATOMOM(3*NIOND)
REAL(q) SAXIS(3)
REAL(q) NELECT,NUP_DOWN
REAL(q) STM(7)
--- 68,79 ----
& LBEEFENS,LBEEFBAS, &
& LPLANE_WISE, &
& LASPH,INTERACTIVE,LORBITALREAL,LVCADER, &
! & LCONT, LH5, LWAVEH5, LCHARGH5, VELOCITY &
! & ,LFIX_XY,LFIX_XY_COL,LFIX_Z,LFIX_Z_COL !SJ edit
DIMENSION POMASS(NTYPD),RWIGS(NTYPP), &
& ROPT(NTYPD),DARWIN_V(NTYPD),DARWIN_R(NTYPD),VCA(NTYPD)
! DIMENSION ATOMOM(3*NIOND),FORCES_X(NIONS),FORCES_Y(NIONS),FORCES_Z(NIONS) !SJ edit
! REAL(q) SCALING !SJ edit
REAL(q) SAXIS(3)
REAL(q) NELECT,NUP_DOWN
REAL(q) STM(7)
***************
*** 541,546 ****
--- 544,585 ----
&this magnetic setup is desired.")
END IF
+ ! SJ: FIX: FIX lattice constant
+
+ LFIX_XY=.FALSE.
+ CALL PROCESS_INCAR(LOPEN, IU0, IU5, 'LFIX_XY', LFIX_XY, IERR, WRITEXMLINCAR)
+
+ LFIX_XY_COL=.FALSE.
+ CALL PROCESS_INCAR(LOPEN, IU0, IU5, 'LFIX_XY_COL', LFIX_XY_COL, IERR, WRITEXMLINCAR)
+
+ LFIX_Z=.FALSE.
+ CALL PROCESS_INCAR(LOPEN, IU0, IU5, 'LFIX_Z', LFIX_Z, IERR, WRITEXMLINCAR)
+
+ LFIX_Z_COL=.FALSE.
+ CALL PROCESS_INCAR(LOPEN, IU0, IU5, 'LFIX_Z_COL', LFIX_Z_COL, IERR, WRITEXMLINCAR)
+
+ ! SJ: FORCES: Born effective charges of each atom
+
+ DO NI=1,NIONS
+ FORCES_X(NI)=0
+ ENDDO
+ CALL PROCESS_INCAR(LOPEN, IU0, IU5, 'FORCES_X', FORCES_X, NIONS, IERR, WRITEXMLINCAR)
+
+ DO NI=1,NIONS
+ FORCES_Y(NI)=0
+ ENDDO
+ CALL PROCESS_INCAR(LOPEN, IU0, IU5, 'FORCES_Y', FORCES_Y, NIONS, IERR, WRITEXMLINCAR)
+
+ DO NI=1,NIONS
+ FORCES_Z(NI)=0
+ ENDDO
+ CALL PROCESS_INCAR(LOPEN, IU0, IU5, 'FORCES_Z', FORCES_Z, NIONS, IERR, WRITEXMLINCAR)
+
+ ! SJ: SCALING: Scaling parameter to force correction
+
+ SCALING=0._q
+ CALL PROCESS_INCAR(LOPEN, IU0, IU5, 'SCALING', SCALING, IERR, WRITEXMLINCAR)
+
! number of electrons ..., default is NELECT=0 (= neutral cell)
NELECT=0._q
CALL PROCESS_INCAR(LOPEN, IU0, IU5, 'NELECT', NELECT, IERR, WRITEXMLINCAR)