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bond_length.patch
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bond_length.patch
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diff -bruN src/constrain.F ../vasp.5.4.4_mod/src/constrain.F
--- src/constrain.F 1970-01-01 01:00:00.000000000 +0100
+++ ../vasp.5.4.4_mod/src/constrain.F 2020-06-16 19:55:21.398889132 +0100
@@ -0,0 +1,302 @@
+!*********************************************************************
+!
+! subroutine to constrain force
+!
+! Original Author: UNKONW (GaTech)
+! Modified by: Chengcheng-Xiao
+! Email: [email protected]
+! 2020-06-16 added mass weighted average force.
+! 2020-05-22 adapted to vasp 5.4.4
+! 2020-04-23 add ability to fix multiple bonds
+!*********************************************************************
+
+ SUBROUTINE RD_CONSTRAIN(NCONST,ION1,ION2,DIST12,CONSTRAIN_START)
+ USE lattice
+ USE poscar
+ ! USE base
+ IMPLICIT NONE
+
+ ! TYPE(in_struct) IO
+ INTEGER ION1(99),ION2(99),NCONST
+ LOGICAL CONSTRAIN_START
+ REAL(q) DIST12(99)
+ ION1=0
+ ION2=0
+ DIST12=0.0
+
+ ! have file?
+ INQUIRE(FILE='CONSTRAIN',EXIST=CONSTRAIN_START)
+
+ IF (CONSTRAIN_START) THEN
+ NCONST=0
+ OPEN(UNIT=777,FILE='CONSTRAIN',STATUS='OLD',ERR=900)
+ DO WHILE (.TRUE.)
+ NCONST=NCONST+1
+ READ(777,*,END=999) ION1(NCONST),ION2(NCONST),DIST12(NCONST)
+ ! IF (IO%IU0>=0) WRITE(IO%IU0,*) "have file", NCONST
+ END DO
+999 CLOSE(UNIT=777)
+ ENDIF
+
+! OPEN(UNIT=777,FILE='CONSTRAIN',STATUS='OLD',ERR=900)
+! READ(777,*) ION1,ION2,DIST12
+! CLOSE(UNIT=777)
+
+! WRITE(*,*) 'ION1=',ION1,'ION2=',ION2,'d=',DIST12
+
+ 900 CONTINUE
+ END SUBROUTINE
+
+
+
+ SUBROUTINE CONSTRAIN_FORCE(T_INFO,VEL,TIFOR,POS,LATT_CUR,IO)
+ USE lattice
+ USE poscar
+ USE base
+ IMPLICIT NONE
+
+ TYPE (latt) LATT_CUR
+ TYPE (type_info) T_INFO
+ TYPE(in_struct) IO
+ REAL(q) TIFOR(3,T_INFO%NIONS),VEL(3,T_INFO%NIONS)
+ REAL(q) POS(3,T_INFO%NIONS)
+! local
+ INTEGER ION1(99),ION2(99),NCONST,I,J
+ REAL(q) DIST12(99)
+ REAL(q) DDIST12
+ REAL(q) MASS1, MASS2
+ REAL(q) POS1(3),POS2(3),TANVEC(3),TANC,VTMP(3)
+ REAL(q) TANF1,TANF2,TANAVEF1,TANAVEF2
+ LOGICAL CONSTRAIN_START
+
+ CALL RD_CONSTRAIN(NCONST,ION1,ION2,DIST12,CONSTRAIN_START)
+
+ IF (.NOT. CONSTRAIN_START) THEN
+ GOTO 800
+ ENDIF
+
+ IF (ALL(ION1 .EQ. 0) .OR. ALL(ION2 .EQ. 0) .OR. ALL(DIST12 .EQ. 0._q)) THEN
+ IF (IO%IU0>=0) WRITE(IO%IU0,'(A,/,A)') ' ------------------------------- ', &
+ &'|** Failed to read CONSTRAIN. **|',&
+ &' ------------------------------- '
+ GOTO 800
+ ENDIF
+
+ ! loop over all constrains
+ DO I=1,NCONST-1
+ ! get atomic postion in Cart coord.
+ POS1(1)=POS(1,ION1(I))
+ POS1(2)=POS(2,ION1(I))
+ POS1(3)=POS(3,ION1(I))
+ CALL DIRKAR(1, POS1, LATT_CUR%A)
+ POS2(1)=POS(1,ION2(I))
+ POS2(2)=POS(2,ION2(I))
+ POS2(3)=POS(3,ION2(I))
+ CALL DIRKAR(1, POS2, LATT_CUR%A)
+
+ ! get atomic mass
+ MASS1=T_INFO%POMASS(T_INFO%ITYP(ION1(I)))
+ MASS2=T_INFO%POMASS(T_INFO%ITYP(ION2(I)))
+ ! IF (IO%IU0>=0) WRITE(IO%IU0,*) ' mass1=',MASS1,' mass2=',MASS2, ' NCONT', I
+
+ ! get direction vector -> TANVEC
+ ! get distance -> DIST12
+ ! get dist difference -> DDIST12
+ TANVEC(1)=POS2(1)-POS1(1)
+ TANVEC(2)=POS2(2)-POS1(2)
+ TANVEC(3)=POS2(3)-POS1(3)
+ TANC=(TANVEC(1)**2.0+TANVEC(2)**2.0+TANVEC(3)**2.0)**0.5
+ DDIST12=TANC-DIST12(I)
+ TANVEC(1)=TANVEC(1)/TANC
+ TANVEC(2)=TANVEC(2)/TANC
+ TANVEC(3)=TANVEC(3)/TANC
+
+ ! project force on each atom to direction vector
+ ! FORCE * TANVEC
+ TANF1=TIFOR(1,ION1(I))*TANVEC(1)
+ TANF1=TANF1+TIFOR(2,ION1(I))*TANVEC(2)
+ TANF1=TANF1+TIFOR(3,ION1(I))*TANVEC(3)
+ TANF2=TIFOR(1,ION2(I))*TANVEC(1)
+ TANF2=TANF2+TIFOR(2,ION2(I))*TANVEC(2)
+ TANF2=TANF2+TIFOR(3,ION2(I))*TANVEC(3)
+
+ ! get average force on direction vector
+ TANAVEF1=(TANF1+TANF2)*(MASS1/(MASS1+MASS2))
+ TANAVEF2=(TANF1+TANF2)*(MASS2/(MASS1+MASS2))
+
+ ! subtract average force on direction vector from atomic force
+ ! forces on atom are now orthorgonal to direction vec
+ TIFOR(1,ION1(I))=TIFOR(1,ION1(I))-TANF1*TANVEC(1)
+ TIFOR(2,ION1(I))=TIFOR(2,ION1(I))-TANF1*TANVEC(2)
+ TIFOR(3,ION1(I))=TIFOR(3,ION1(I))-TANF1*TANVEC(3)
+ TIFOR(1,ION2(I))=TIFOR(1,ION2(I))-TANF2*TANVEC(1)
+ TIFOR(2,ION2(I))=TIFOR(2,ION2(I))-TANF2*TANVEC(2)
+ TIFOR(3,ION2(I))=TIFOR(3,ION2(I))-TANF2*TANVEC(3)
+
+ ! add back average force along direction vec so that they are equal on each atom.
+ ! this makes atoms become rigid body.
+ IF ((T_INFO%LSFOR(1,ION1(I))).AND.(T_INFO%LSFOR(1,ION2(I)))) THEN
+ TIFOR(1,ION1(I))=TIFOR(1,ION1(I))+TANAVEF1*TANVEC(1)
+ TIFOR(1,ION2(I))=TIFOR(1,ION2(I))+TANAVEF2*TANVEC(1)
+! IF (IO%IU6>=0) WRITE(IO%IU6,'(X,A,F9.6,A,F9.6)') 'Force on Cart. X, Atom1:', TIFOR(1,ION1(I)), ' Atom2: ', TIFOR(1,ION2(I))
+ ENDIF
+ IF ((T_INFO%LSFOR(2,ION1(I))).AND.(T_INFO%LSFOR(2,ION2(I)))) THEN
+ TIFOR(2,ION1(I))=TIFOR(2,ION1(I))+TANAVEF1*TANVEC(2)
+ TIFOR(2,ION2(I))=TIFOR(2,ION2(I))+TANAVEF2*TANVEC(2)
+! IF (IO%IU6>=0) WRITE(IO%IU6,'(X,A,F9.6,A,F9.6)') 'Force on Cart. Y, Atom1:',TIFOR(2,ION1(I)),' Atom2: ', TIFOR(2,ION2(I))
+ ENDIF
+ IF ((T_INFO%LSFOR(3,ION1(I))).AND.(T_INFO%LSFOR(3,ION2(I)))) THEN
+ TIFOR(3,ION1(I))=TIFOR(3,ION1(I))+TANAVEF1*TANVEC(3)
+ TIFOR(3,ION2(I))=TIFOR(3,ION2(I))+TANAVEF2*TANVEC(3)
+! IF (IO%IU0>=0) WRITE(IO%IU0,'(X,A,F9.6,A,F9.6)') 'Force on Cart. Z, Atom1:',TIFOR(3,ION1(I)),' Atom2: ', TIFOR(3,ION2(I))
+ ENDIF
+
+ VEL(1,ION1(I))=0._q
+ VEL(2,ION1(I))=0._q
+ VEL(3,ION1(I))=0._q
+ VEL(1,ION2(I))=0._q
+ VEL(2,ION2(I))=0._q
+ VEL(3,ION2(I))=0._q
+ END DO
+ IF (IO%IU0>=0) WRITE(IO%IU0,'(X,A)') 'CONSTRAIN_FORCE is done.'
+! WRITE(*,*) 'CONSTRAIN_FORCE is done.'
+
+ ! 2020-04-24 write constrained force
+ wrtforce: IF (IO%IU6>=0 .AND. IO%NWRITE>=1) THEN
+ WRITE(IO%IU6,972)
+ DO J=1,T_INFO%NIONS
+ VTMP=T_INFO%POSION(1:3,J)
+ CALL DIRKAR(1,VTMP,LATT_CUR%A)
+ WRITE(IO%IU6,976) VTMP,(TIFOR (I,J),I=1,3)
+ ENDDO
+
+ IF (IO%INTERACTIVE) THEN
+ WRITE(IO%IU0,'(A)') 'FORCES:'
+ DO J=1,T_INFO%NIONS
+ WRITE(IO%IU0,'(3F14.7)') (TIFOR (I,J),I=1,3)
+ ENDDO
+ ENDIF
+ WRITE(IO%IU6,977)
+
+ 972 FORMAT( ' POSITION ',35X,'CONSTRAINED TOTAL-FORCE (eV/Angst)'/ &
+ & ' ----------------------------------------------', &
+ & '-------------------------------------')
+ 976 FORMAT((3F13.5,3X,3F14.6))
+ 977 FORMAT(' ----------------------------------------------', &
+ & '-------------------------------------')
+ ENDIF wrtforce
+
+
+ 800 CONTINUE
+ END SUBROUTINE
+
+ SUBROUTINE CONSTRAIN_POSITION(T_INFO,POS,LATT_CUR,IO)
+ USE lattice
+ USE poscar
+ USE base
+ IMPLICIT NONE
+
+ TYPE (latt) LATT_CUR
+ TYPE (type_info) T_INFO
+ TYPE(in_struct) IO
+ REAL(q) POS(3,T_INFO%NIONS)
+! local
+ INTEGER ION1(99),ION2(99),NCONST,I
+ REAL(q) DIST12(99)
+ REAL(q) DDIST12
+ REAL(q) POS1(3),POS2(3),TANVEC(3),TANC
+ LOGICAL CONSTRAIN_START
+ ! REAL(q) TANF1,TANF2,TANAVEF(3)
+
+ CALL RD_CONSTRAIN(NCONST,ION1,ION2,DIST12,CONSTRAIN_START)
+
+ IF (.NOT. CONSTRAIN_START) THEN
+ GOTO 700
+ ENDIF
+
+ IF (ALL(ION1 .EQ. 0) .OR. ALL(ION2 .EQ. 0) .OR. ALL(DIST12 .EQ. 0._q)) THEN
+ IF (IO%IU0>=0) WRITE(IO%IU0,'(A,/,A)') ' ------------------------------- ', &
+ &'|** Failed to read CONSTRAIN. **|',&
+ &' ------------------------------- '
+ GOTO 700
+ ENDIF
+
+ ! loop over all constrains
+ DO I=1,NCONST-1
+ ! get atomic postion in Cart coord.
+ POS1(1)=POS(1,ION1(I))
+ POS1(2)=POS(2,ION1(I))
+ POS1(3)=POS(3,ION1(I))
+ CALL DIRKAR(1, POS1, LATT_CUR%A)
+ POS2(1)=POS(1,ION2(I))
+ POS2(2)=POS(2,ION2(I))
+ POS2(3)=POS(3,ION2(I))
+ CALL DIRKAR(1, POS2, LATT_CUR%A)
+
+ ! get direction vector -> TANVEC
+ ! get distance -> DIST12
+ ! get dist difference -> DDIST12
+ TANVEC(1)=POS2(1)-POS1(1)
+ TANVEC(2)=POS2(2)-POS1(2)
+ TANVEC(3)=POS2(3)-POS1(3)
+ TANC=(TANVEC(1)**2.0+TANVEC(2)**2.0+TANVEC(3)**2.0)**0.5
+ DDIST12=TANC-DIST12(I)
+ TANVEC(1)=TANVEC(1)/TANC
+ TANVEC(2)=TANVEC(2)/TANC
+ TANVEC(3)=TANVEC(3)/TANC
+
+ ! if atoms are allowed to move, then make them equally devided along direction vector
+ ! |pos_a - pos_center| = |pos_b - pos_center| = 0.5*DIST12 along direction_vec
+ IF ((T_INFO%LSFOR(1,ION1(I))).AND.(T_INFO%LSFOR(1,ION2(I)))) THEN
+ POS1(1)=POS1(1)+0.5*DDIST12*TANVEC(1)
+ POS2(1)=POS2(1)-0.5*DDIST12*TANVEC(1)
+ ENDIF
+ IF ((T_INFO%LSFOR(2,ION1(I))).AND.(T_INFO%LSFOR(2,ION2(I)))) THEN
+ POS1(2)=POS1(2)+0.5*DDIST12*TANVEC(2)
+ POS2(2)=POS2(2)-0.5*DDIST12*TANVEC(2)
+ ENDIF
+ IF ((T_INFO%LSFOR(3,ION1(I))).AND.(T_INFO%LSFOR(3,ION2(I)))) THEN
+ POS1(3)=POS1(3)+0.5*DDIST12*TANVEC(3)
+ POS2(3)=POS2(3)-0.5*DDIST12*TANVEC(3)
+ ENDIF
+
+ ! if only one atoms (atom2) is allowed to move, then move that atom along the direction_vec so that
+ ! |pos_a - pos_b| = DIST12 along direction_vec
+ IF ((.NOT.T_INFO%LSFOR(1,ION1(I))).AND.(T_INFO%LSFOR(1,ION2(I)))) THEN
+ POS2(1)=POS2(1)-DDIST12*TANVEC(1)
+ ENDIF
+ IF ((.NOT.T_INFO%LSFOR(2,ION1(I))).AND.(T_INFO%LSFOR(2,ION2(I)))) THEN
+ POS2(2)=POS2(2)-DDIST12*TANVEC(2)
+ ENDIF
+ IF ((.NOT.T_INFO%LSFOR(3,ION1(I))).AND.(T_INFO%LSFOR(3,ION2(I)))) THEN
+ POS2(3)=POS2(3)-DDIST12*TANVEC(3)
+ ENDIF
+
+ ! if only one atoms (atom1) is allowed to move, then move that atom along the direction_vec so that
+ ! |pos_a - pos_b| = DIST12 along direction_vec
+ IF ((T_INFO%LSFOR(1,ION1(I))).AND.(.NOT.T_INFO%LSFOR(1,ION2(I)))) THEN
+ POS1(1)=POS1(1)+DDIST12*TANVEC(1)
+ ENDIF
+ IF ((T_INFO%LSFOR(2,ION1(I))).AND.(.NOT.T_INFO%LSFOR(2,ION2(I)))) THEN
+ POS1(2)=POS1(2)+DDIST12*TANVEC(2)
+ ENDIF
+ IF ((T_INFO%LSFOR(3,ION1(I))).AND.(.NOT.T_INFO%LSFOR(3,ION2(I)))) THEN
+ POS1(3)=POS1(3)+DDIST12*TANVEC(3)
+ ENDIF
+
+ CALL KARDIR(1,POS1,LATT_CUR%B)
+ CALL KARDIR(1,POS2,LATT_CUR%B)
+
+ POS(1,ION1(I))=POS1(1)
+ POS(2,ION1(I))=POS1(2)
+ POS(3,ION1(I))=POS1(3)
+ POS(1,ION2(I))=POS2(1)
+ POS(2,ION2(I))=POS2(2)
+ POS(3,ION2(I))=POS2(3)
+ END DO
+ IF (IO%IU0>=0) WRITE(IO%IU0,'(X,A)') 'CONSTRAIN_POSITION is done.'
+
+
+ 700 CONTINUE
+ END SUBROUTINE
+
diff -bruN src/main.F ../vasp.5.4.4_mod/src/main.F
--- src/main.F 2017-04-20 10:03:58.000000000 +0100
+++ ../vasp.5.4.4_mod/src/main.F 2020-06-16 19:44:44.688094172 +0100
@@ -3125,6 +3125,8 @@
! add chain forces and constrain forces
!=======================================================================
CALL VCA_FORCE(T_INFO, TIFOR)
+! 2018-05-22 CCX: added for fixing bond length
+ CALL CONSTRAIN_FORCE(T_INFO,DYN%VEL,TIFOR,DYN%POSION,LATT_CUR,IO)
IF (DYN%IBRION /=5 .AND. DYN%IBRION /=6 .AND. DYN%IBRION /=7 ) &
CALL SET_SELECTED_FORCES_ZERO(T_INFO,DYN%VEL,TIFOR,LATT_CUR)
@@ -3677,6 +3679,10 @@
ENDDO
ENDIF
CALL LATTIC(LATT_CUR)
+
+! 2020-04-28 CCX: position constrain for fixing bond length
+ CALL CONSTRAIN_POSITION(T_INFO,DYN%POSION,LATT_CUR,IO)
+
!-----------------------------------------------------------------------
! reinitialize the prediction algorithm for the wavefunction if needed
!-----------------------------------------------------------------------
diff -bruN src/.objects ../vasp.5.4.4_mod/src/.objects
--- src/.objects 2017-04-20 10:04:05.000000000 +0100
+++ ../vasp.5.4.4_mod/src/.objects 2020-06-16 18:25:58.156853177 +0100
@@ -129,6 +129,7 @@
pardens.o \
optics.o \
constr_cell_relax.o \
+ constrain.o \
stm.o \
finite_diff.o \
elpol.o \
@@ -327,6 +328,7 @@
pardens.o \
optics.o \
constr_cell_relax.o \
+ constrain.o \
stm.o \
finite_diff.o \
elpol.o \