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EDM_VASP.5.4.4_v3.2_stable.patch
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diff -Naru vasp.5.4.4_patched_pristine/src/.objects edm.vasp.5.4.4/src/.objects
--- vasp.5.4.4_patched_pristine/src/.objects 2023-07-18 13:45:52.831448000 -0500
+++ edm.vasp.5.4.4/src/.objects 2023-07-18 13:47:18.664589000 -0500
@@ -63,8 +63,10 @@
stockholder.o \
dipol.o \
solvation.o \
+ fileio.o \
pot.o \
dos.o \
+ EDM.o \
elf.o \
tet.o \
tetweight.o \
@@ -86,7 +88,6 @@
xml_writer.o \
brent.o \
stufak.o \
- fileio.o \
opergrid.o \
stepver.o \
chgloc.o \
diff -Naru vasp.5.4.4_patched_pristine/src/EDM.F edm.vasp.5.4.4/src/EDM.F
--- vasp.5.4.4_patched_pristine/src/EDM.F 1969-12-31 18:00:00.000000000 -0600
+++ edm.vasp.5.4.4/src/EDM.F 2023-07-18 13:47:17.930018000 -0500
@@ -0,0 +1,475 @@
+#include "symbol.inc"
+
+!*************************************************************************************
+! Write energy density data stored in EDEN defined on grid GRIDC. --Yang *
+! to file specified by unit number IU. *
+! It is similar to what subroutine OUTCHG() does but different in ways that *
+! 1. EDEN is in real space and no FFT is done, while OUTCHG() works with a complex *
+! density in reciprocal space, and FFT is necessary; *
+! 2. EDEN assumes that the data from all nodes have been merged before calling this *
+! subroutine, while OUTCHG() works with density data distributed among the nodes, *
+! and the merging is done within the subroutine by calling MRG_GRID_RL_PLANE(). *
+! This subroutine is only supposed to do something on the IO node. *
+!*************************************************************************************
+SUBROUTINE EDM_OUTDENSITY(GRIDC, IU, EDEN)
+ USE base
+ USE prec
+ USE mgrid
+
+ TYPE (grid_3d) GRIDC
+
+ INTEGER :: I,IU,NWRITE,NWRITTEN,IONODE,NODE_ME
+ CHARACTER(40) FORM ! Assume long format by default. See OUTCHG() in file "fileio.F" for more info.
+ REAL(q) :: EDEN(GRIDC%NPLWV) ! energy density
+
+ NODE_ME=0
+ IONODE=0
+#ifdef MPI
+ NODE_ME = GRIDC%COMM%NODE_ME
+ IONODE = GRIDC%COMM%IONODE
+#endif
+io_begin
+ WRITE(IU,'(3I5)') GRIDC%NGX,GRIDC%NGY,GRIDC%NGZ
+ NWRITE = 5
+ NWRITTEN = 0
+ FORM='(1(1X,E17.11))'
+ DO I=1,GRIDC%NPLWV
+ NWRITTEN=NWRITTEN+1
+ IF (MOD(NWRITTEN,NWRITE)==0) THEN
+ WRITE(IU,FORM) EDEN(I)
+ ELSE
+ WRITE(IU,FORM,ADVANCE='NO') EDEN(I)
+ ENDIF
+ ENDDO
+ IF ( MOD(NWRITTEN,NWRITE)/=0 ) WRITE(IU,*)''
+io_end
+ END SUBROUTINE EDM_OUTDENSITY
+
+
+!*********************SUBROUTINE EDM_Ta*********************
+!*REFORMAT EDM_Ta
+!*Note: Ta written out from elf.F has complete data from all nodes
+! but not in correct format. --Min Yu
+! The IO part is borrowed from subroutine OUTCHG. --Yang Dan
+!***********************************************************
+ SUBROUTINE EDM_Ta(GRID,LATT_CUR,T_INFO,DYN,INFO,IO,Ta,WDES,FILENAME)
+ USE base
+ USE poscar
+ USE prec
+ USE mgrid
+ USE lattice
+ USE constant
+ USE poscar !CALL OUTPOS, header
+ USE fileio !CALL OUTCHG
+ USE wave
+
+ IMPLICIT COMPLEX(q) (c)
+ IMPLICIT REAL(q) (A-B,D-H,O-Z)
+
+ TYPE (grid_3d) GRID
+ TYPE (latt) LATT_CUR
+ TYPE (type_info) T_INFO
+ TYPE (dynamics) DYN
+ TYPE (info_struct) INFO
+ TYPE (in_struct) IO
+ TYPE (wavedes) WDES
+
+ INTEGER :: IU
+ !REAl(q) :: Ta_SUM=0._q,Ta_SUM_layer
+ REAL(q) :: Ta(GRID%RL%NROW,GRID%RL%NCOL)
+ REAL(q),ALLOCATABLE:: Ta_WORK(:,:,:)
+ CHARACTER(*) FILENAME
+ INTEGER NODE_ME, IONODE ! NODE_ME and IONODE are needed whenever things like "do_io", "io_begin", "io_end" exist.
+ ! See file "symbol.inc" for more details. --Yang
+ IONODE=0
+ NODE_ME=0
+#ifdef MPI
+ NODE_ME=WDES%COMM%NODE_ME
+ IONODE =WDES%COMM%IONODE
+#endif
+
+ ALLOCATE(Ta_WORK(GRID%NGX,GRID%NGY,GRID%NGZ)) ! kinetic energy density, to receive merged data from all nodes
+ CALL MRG_GRID_RL(GRID, Ta_WORK, Ta) ! merge kinetic energy density data to Ta_WORK from all local
+ ! data Ta of every node
+io_begin
+! write(IO%IU6,*)'ET = ',SUM(Ta_WORK)/GRID%NPLWV
+
+ IU=5425
+ OPEN(UNIT=IU, FILE=FILENAME, STATUS='UNKNOWN')
+ CALL OUTPOS(IU,.FALSE.,INFO%SZNAM1,T_INFO,LATT_CUR%SCALE,LATT_CUR%A, &
+ .FALSE., DYN%POSION)
+ CALL EDM_OUTDENSITY(GRID,IU,Ta_WORK)
+ CLOSE(IU)
+io_end
+ DEALLOCATE(Ta_WORK)
+
+ END SUBROUTINE EDM_Ta
+
+
+!***************SUBROUTINE EDM_XC: XC energy density***********
+!* LDA: EDM%excLDA(potex2.F) *
+!* GGA: EDM%excLDA(potex2.F) + EDM%excGGA(xcgrad.F) *
+!* write out: file 'EDM_exc' *
+!**************************************************************
+ SUBROUTINE EDM_XC(GRIDC,LATT_CUR,T_INFO,DYN,INFO,IO,WDES,EDM)
+
+ USE base
+! USE poscar
+ USE prec
+ USE mgrid
+ USE lattice
+ USE constant
+ USE poscar !CALL OUTPOS, header
+ USE fileio !CALL OUTCHG
+ USE wave
+ USE edenm
+
+ IMPLICIT COMPLEX(q) (c)
+ IMPLICIT REAL(q) (A-B,D-H,O-Z)
+
+ TYPE (grid_3d) GRIDC
+ TYPE (latt) LATT_CUR
+ TYPE (type_info) T_INFO
+ TYPE (dynamics) DYN
+ TYPE (info_struct) INFO
+ TYPE (in_struct) IO
+ TYPE (wavedes) WDES
+ TYPE (EDen) EDM
+
+ INTEGER :: IU,I,M,ISP
+ REAL(q),ALLOCATABLE:: exc(:,:),excGGA(:,:)
+ REAL(q),ALLOCATABLE:: EXC_SUM(:)
+ CHARACTER(LEN=12) :: FILENAME_exc
+ INTEGER :: INT_TO_ASCII = 48 ! add this number to convert integer to the corresponding ASCII --Yang
+ INTEGER NODE_ME, IONODE ! NODE_ME and IONODE are needed whenever things like "do_io", "io_begin", "io_end" exist.
+ ! See file "symbol.inc" for more details. --Yang
+
+ IONODE=0
+ NODE_ME=0
+#ifdef MPI
+ NODE_ME=WDES%COMM%NODE_ME
+ IONODE =WDES%COMM%IONODE
+#endif
+
+ ALLOCATE(exc(GRIDC%NPLWV,WDES%NCDIJ))
+ ALLOCATE(EXC_SUM(WDES%NCDIJ))
+
+ DO ISP=1,WDES%NCDIJ
+ CALL MRG_GRID_RL(GRIDC, exc(:,ISP), EDM%excLDA(:,ISP))
+ ENDDO
+io_begin
+ DO ISP=1,WDES%NCDIJ
+ EXC_SUM(ISP) = SUM(exc(:,ISP))
+ ENDDO
+#ifndef SUPPORT_EDM_GGA
+ IF (WDES%NCDIJ .EQ. 1) THEN
+ write(IO%IU6,*)'EXC_LDA = ',EXC_SUM(1)/GRIDC%NPLWV
+ ELSE
+ DO ISP=1,WDES%NCDIJ
+ write(IO%IU6,*)'EXC_LDA_spin_',CHAR(ISP+INT_TO_ASCII),' = ',EXC_SUM(ISP)/GRIDC%NPLWV
+ ENDDO
+ write(IO%IU6,*)'EXC_LDA_spin_tot',' = ',(EXC_SUM(1)+EXC_SUM(2))/GRIDC%NPLWV
+ ENDIF
+#endif
+io_end
+
+#ifdef SUPPORT_EDM_GGA
+ ALLOCATE(excGGA(GRIDC%NPLWV,WDES%NCDIJ))
+ DO ISP=1,WDES%NCDIJ
+ CALL MRG_GRID_RL(GRIDC, excGGA(:,ISP), EDM%excGGA(:,ISP))
+ ENDDO
+io_begin
+ DO ISP=1,WDES%NCDIJ
+ DO I=1,GRIDC%NPLWV
+ exc(I,ISP) = exc(I,ISP) + excGGA(I,ISP)
+ ENDDO
+ EXC_SUM(ISP) = EXC_SUM(ISP) + SUM(excGGA(:,ISP))
+ ENDDO
+ IF (WDES%NCDIJ .EQ. 1) THEN
+ write(IO%IU6,*)'EXC_GGA = ',EXC_SUM(1)/GRIDC%NPLWV
+ ELSE
+ DO ISP=1,WDES%NCDIJ
+ write(IO%IU6,*)'EXC_GGA_spin_',CHAR(ISP+INT_TO_ASCII),' = ',EXC_SUM(ISP)/GRIDC%NPLWV
+ ENDDO
+ write(IO%IU6,*)'EXC_GGA_spin_tot',' = ',(EXC_SUM(1)+EXC_SUM(2))/GRIDC%NPLWV
+ write(IO%IU6,*) ''
+ ENDIF
+io_end
+ DEALLOCATE(excGGA)
+#endif
+
+io_begin
+ IU = 5425
+ DO ISP=1,WDES%NCDIJ
+ IF (WDES%NCDIJ .EQ. 1) THEN
+ FILENAME_exc = 'EDM_exc'
+ ELSE
+ FILENAME_exc = 'EDM_exc_'//CHAR(ISP+INT_TO_ASCII)
+ ENDIF
+ OPEN(UNIT=IU, FILE=FILENAME_exc, STATUS='UNKNOWN')
+ CALL OUTPOS(IU,.FALSE.,INFO%SZNAM1,T_INFO,LATT_CUR%SCALE,LATT_CUR%A, &
+ .FALSE.,DYN%POSION)
+ CALL EDM_OUTDENSITY(GRIDC, IU, exc(:,ISP))
+ CLOSE(IU)
+ ENDDO
+
+ ! output total XC energy density
+ IF (WDES%NCDIJ .EQ. 2) THEN
+ FILENAME_exc = 'EDM_exc_tot'
+ OPEN(UNIT=IU, FILE=FILENAME_exc, STATUS='UNKNOWN')
+ CALL OUTPOS(IU,.FALSE.,INFO%SZNAM1,T_INFO,LATT_CUR%SCALE,LATT_CUR%A, &
+ .FALSE.,DYN%POSION)
+ CALL EDM_OUTDENSITY(GRIDC, IU, exc(:,1)+exc(:,2))
+ CLOSE(IU)
+ ENDIF
+io_end
+ DEALLOCATE(exc)
+ DEALLOCATE(EXC_SUM)
+
+ END SUBROUTINE EDM_XC
+
+
+
+!*******************************************************************
+! read in a density file, add to an existing density *
+!*******************************************************************
+ SUBROUTINE EDM_RDen(NPLWV,NIONS,L_HEADER,V,FACT,FILENAME)
+ USE base
+ USE prec
+
+ IMPLICIT COMPLEX(q) (c)
+ IMPLICIT REAL(q) (A-B,D-H,O-Z)
+
+ INTEGER :: IU,I,N,NPLWV,NIONS
+ INTEGER :: N_HEADER_LINES = 10 ! Number of lines to skip when reading the header
+ ! Note that this number in VASP 4 is 9
+ ! An extra line of the element names are added in the header in VASP 5
+ REAL(q) :: V(NPLWV),FACT
+ LOGICAL :: L_HEADER
+ CHARACTER(*) FILENAME
+ REAL(q),ALLOCATABLE:: WORK(:)
+ CHARACTER(40) FORM
+ INTEGER :: INT_TO_ASCII = 48 ! add this number to convert integer to the corresponding ASCII --Yang
+
+ ALLOCATE(WORK(NPLWV))
+
+ IU =5423
+
+ OPEN(unit=IU,FILE=FILENAME,STATUS='UNKNOWN')
+
+ ! Go through the header simply by reading the numbers
+ IF (L_HEADER) THEN
+ DO I=1,N_HEADER_LINES+NIONS !read in header
+ READ(IU,'(3I5)')
+ ENDDO
+ ELSE
+ READ(IU,'(3I5)')
+ ENDIF
+ DO I=1,NPLWV,5
+ IF (I+4 .LE. NPLWV) THEN
+ !READ(IU,*) WORK(I:I+4) ! This also works but the one below is more likely to help avoid problems
+ READ(IU,'(5(1X,E17.11))') WORK(I:I+4)
+ ELSE
+ N = MOD(NPLWV-I,5)
+ !READ(IU,*) WORK(I:I+N) ! This also works but the onw below is more likely to help avoid problems
+ FORM = '(' // CHAR(N+1+INT_TO_ASCII) // '(1X,E17.11))'
+ READ(IU,FORM) WORK(I:I+N)
+ ENDIF
+ ENDDO
+ CLOSE(IU)
+
+ DO I=1,NPLWV
+ V(I) = V(I)+FACT*WORK(I)
+ ENDDO
+
+ END SUBROUTINE EDM_RDen
+
+
+
+!*************************************************************************************
+! Calculate and write Classical Coulomb energy density to file. -- Min *
+! 1.read in Hartree potential 'EDM_VhCAR' (POTLOK) *
+! Local pseudopotential 'EDM_VloCAR' (POTLOK(pot.F)) *
+! Model potential 'EDM_VmodCAR' (POTLOK,POTMOD) *
+! 2.read in charge density 'EDM_neCAR' and 'EDM_nmodCAR' *
+! 3.calculate the total classical Coulomb energy density w/ Eq(3.21) *
+! write out energy density to file 'EDM_VnCAR' *
+!*************************************************************************************
+ SUBROUTINE EDM_VnCC(GRIDC,LATT_CUR,T_INFO,DYN,INFO,IO,CDIJ,EDM)
+ USE base
+ USE prec
+ USE mgrid
+ USE lattice
+ USE constant
+ USE poscar !CALL OUTPOS, header
+ USE fileio !CALL OUTCHG
+ USE edenm
+
+ IMPLICIT COMPLEX(q) (c)
+ IMPLICIT REAL(q) (A-B,D-H,O-Z)
+
+ TYPE (grid_3d) GRIDC
+ TYPE (latt) LATT_CUR
+ TYPE (type_info) T_INFO
+ TYPE (dynamics) DYN
+ TYPE (info_struct) INFO
+ TYPE (in_struct) IO
+ TYPE (EDen) EDM
+
+ INTEGER :: IU,I,ISP,CDIJ,IONODE,NODE_ME
+ !REAL(q) :: Vn_SUM,ntot,Vtot
+ REAL(q),ALLOCATABLE:: V(:),rho(:),Vn(:,:) ! potential, charge density, energy density
+ CHARACTER*14 FILENAMET ! temporary filename used for spin-polarized calculations
+ LOGICAL :: L_V_HEADER,L_n_HEADER !.T. header in FILE, .F. no header in FILE
+ INTEGER :: INT_TO_ASCII = 48 ! add this number to convert integer to the corresponding ASCII --Yang
+
+ IONODE=0
+ NODE_ME=0
+#ifdef MPI
+ NODE_ME = GRIDC%COMM%NODE_ME
+ IONODE = GRIDC%COMM%IONODE
+#endif
+
+io_begin
+ !ALLOCATE( Vn(GRIDC%NPLWV,CDIJ) )
+ ALLOCATE( Vn(GRIDC%NPLWV,1) )
+ ALLOCATE( V(GRIDC%NPLWV),rho(GRIDC%NPLWV) )
+ L_V_HEADER = .TRUE.
+ L_n_HEADER = .TRUE.
+ Vn = 0
+ V = 0
+
+ ! First, calculate CC energy density using potentials and charges summed up in reciprocal space.
+ ! Get potential
+ CALL EDM_RDen(GRIDC%NPLWV,T_INFO%NIONS,L_V_HEADER,V,0.5_q,'EDM_VTCAR')
+
+ ! Get charge and calculate CC energy density based on number of spins CDIJ
+ ! Total CC energy density=[Vloc+0.5*Vh+0.5*Vmod]*[ne-nmod]
+ IF (CDIJ .EQ. 1) THEN
+ rho = 0
+ CALL EDM_RDen(GRIDC%NPLWV,T_INFO%NIONS,L_n_HEADER,rho,1._q,'EDM_NTCAR')
+ DO I=1,GRIDC%NPLWV
+ Vn(I,1)=V(I)*rho(I)
+ ENDDO
+ ELSEIF (CDIJ .EQ. 2) THEN
+ rho = 0
+ CALL EDM_RDen(GRIDC%NPLWV,T_INFO%NIONS,L_n_HEADER,rho,1._q,'EDM_NTCAR_tot')
+ DO I=1,GRIDC%NPLWV
+ Vn(I,1)=V(I)*rho(I)
+ ENDDO
+ !DO ISP=1,CDIJ
+ ! rho = 0
+ ! FILENAMET = 'EDM_NTCAR_'//CHAR(ISP+INT_TO_ASCII)
+ ! CALL EDM_RDen(GRIDC%NPLWV,T_INFO%NIONS,L_n_HEADER,rho,1._q,FILENAMET)
+ ! DO I=1,GRIDC%NPLWV
+ ! Vn(I,ISP)=V(I)*rho(I)
+ ! ENDDO
+ !ENDDO
+ ENDIF
+
+ ! Write total CC energies to OUTCAR
+ IF (EDM%ISVERBOSE) THEN
+ WRITE(IO%IU6,*) 'ECC(s): potential/charge summations done in RECIPROCAL space'
+ ENDIF
+ IF (CDIJ .EQ. 1) THEN
+ WRITE(IO%IU6,*) 'ECC = ',SUM(Vn(:,1))/GRIDC%NPLWV
+ ELSEIF (CDIJ .EQ. 2) THEN
+ !WRITE(IO%IU6,*) 'ECC_spin_1 = ',SUM(Vn(:,1))/GRIDC%NPLWV
+ !WRITE(IO%IU6,*) 'ECC_spin_2 = ',SUM(Vn(:,2))/GRIDC%NPLWV
+ WRITE(IO%IU6,*) 'ECC_spin_tot = ',SUM(Vn(:,:))/GRIDC%NPLWV
+ WRITE(IO%IU6,*) ''
+ ENDIF
+
+ ! Verbose mode
+ IF (EDM%ISVERBOSE) THEN
+
+ ! Recalculate CC energy densities by doing potential and charge summations in real space.
+ V=0
+ rho=0
+ Vn=0
+
+ ! Get potential
+ CALL EDM_RDen(GRIDC%NPLWV,T_INFO%NIONS,L_V_HEADER,V,1._q,'EDM_VloCAR')
+ CALL EDM_RDen(GRIDC%NPLWV,T_INFO%NIONS,L_V_HEADER,V,0.5_q,'EDM_VhCAR')
+ CALL EDM_RDen(GRIDC%NPLWV,T_INFO%NIONS,L_V_HEADER,V,0.5_q,'EDM_VmodCAR')
+
+ ! Get charge and calculate CC energy density based on number of spins CDIJ
+ ! Total CC energy density=[Vloc+0.5*Vh+0.5*Vmod]*[ne-nmod]
+ IF (CDIJ .EQ. 1) THEN
+ rho = 0
+ CALL EDM_RDen(GRIDC%NPLWV,T_INFO%NIONS,L_n_HEADER,rho,1._q,'EDM_neCAR')
+ CALL EDM_RDen(GRIDC%NPLWV,T_INFO%NIONS,L_n_HEADER,rho,-1._q,'EDM_nmodCAR')
+ !Vn_SUM = 0.0_q
+ !ntot = 0.0_q
+ !Vtot = 0.0_q
+ DO I=1,GRIDC%NPLWV
+ Vn(I,1)=V(I)*rho(I)
+ !Vn_SUM = Vn_SUM + Vn(I)
+ !Vtot=Vtot+V(I)
+ !ntot=ntot+rho(I)
+ ENDDO
+ ELSEIF (CDIJ .EQ. 2) THEN
+ !DO ISP=1,CDIJ
+ ! rho = 0
+ ! FILENAMET = 'EDM_neCAR_'//CHAR(ISP+INT_TO_ASCII)
+ ! CALL EDM_RDen(GRIDC%NPLWV,T_INFO%NIONS,L_n_HEADER,rho,1._q,FILENAMET)
+ ! CALL EDM_RDen(GRIDC%NPLWV,T_INFO%NIONS,L_n_HEADER,rho,-0.5_q,'EDM_nmodCAR')
+ ! DO I=1,GRIDC%NPLWV
+ ! Vn(I,ISP)=V(I)*rho(I)
+ ! ENDDO
+ !ENDDO
+ rho = 0
+ CALL EDM_RDen(GRIDC%NPLWV,T_INFO%NIONS,L_n_HEADER,rho,1._q,'EDM_neCAR_tot')
+ CALL EDM_RDen(GRIDC%NPLWV,T_INFO%NIONS,L_n_HEADER,rho,-1._q,'EDM_nmodCAR')
+ DO I=1,GRIDC%NPLWV
+ Vn(I,1)=V(I)*rho(I)
+ ENDDO
+ ENDIF
+
+ ! Write to OUTCAR
+ WRITE(IO%IU6,*) 'ECC(s): potential/charge summations done in REAL space'
+ IF (CDIJ .EQ. 1) THEN
+ WRITE(IO%IU6,*) 'ECC = ',SUM(Vn(:,1))/GRIDC%NPLWV
+ ELSEIF (CDIJ .EQ. 2) THEN
+ !WRITE(IO%IU6,*) 'ECC_spin_1 = ',SUM(Vn(:,1))/GRIDC%NPLWV
+ !WRITE(IO%IU6,*) 'ECC_spin_2 = ',SUM(Vn(:,2))/GRIDC%NPLWV
+ WRITE(IO%IU6,*) 'ECC_spin_tot = ',SUM(Vn(:,:))/GRIDC%NPLWV
+ WRITE(IO%IU6,*) ''
+ ENDIF
+ ENDIF
+ DEALLOCATE(V,rho)
+
+ ! NOTE: SETUNB is done on each processer
+ ! SETUNB called in pot.F before merging and writing
+ ! Save the total classical Coulomb energy density --Min
+ IU=5425
+ IF (CDIJ .EQ. 1) THEN
+ OPEN(UNIT=IU, FILE='EDM_VnCAR', STATUS='UNKNOWN')
+ CALL OUTPOS(IU,.FALSE.,INFO%SZNAM1,T_INFO,LATT_CUR%SCALE,LATT_CUR%A, &
+ .FALSE.,DYN%POSION)
+ CALL EDM_OUTDENSITY(GRIDC,IU,Vn(:,1))
+ CLOSE(IU)
+ ELSEIF (CDIJ .EQ. 2) THEN
+ ! spin-polarized CC energy densities
+ !DO ISP=1,CDIJ
+ ! FILENAMET = 'EDM_VnCAR_'//CHAR(ISP+INT_TO_ASCII)
+ ! OPEN(UNIT=IU, FILE=FILENAMET, STATUS='UNKNOWN')
+ ! CALL OUTPOS(IU,.FALSE.,INFO%SZNAM1,T_INFO,LATT_CUR%SCALE,LATT_CUR%A, &
+ ! .FALSE.,DYN%POSION)
+ ! CALL EDM_OUTDENSITY(GRIDC,IU,Vn(:,ISP))
+ ! CLOSE(IU)
+ !ENDDO
+
+ ! total CC energy densities
+ FILENAMET = 'EDM_VnCAR_tot'
+ OPEN(UNIT=IU, FILE=FILENAMET, STATUS='UNKNOWN')
+ CALL OUTPOS(IU,.FALSE.,INFO%SZNAM1,T_INFO,LATT_CUR%SCALE,LATT_CUR%A, &
+ .FALSE.,DYN%POSION)
+ !CALL EDM_OUTDENSITY(GRIDC,IU,Vn(:,1)+Vn(:,2))
+ CALL EDM_OUTDENSITY(GRIDC,IU,Vn(:,1))
+ CLOSE(IU)
+ ENDIF
+
+ DEALLOCATE(Vn)
+io_end
+ END SUBROUTINE EDM_VnCC
\ No newline at end of file
diff -Naru vasp.5.4.4_patched_pristine/src/EDM.inc edm.vasp.5.4.4/src/EDM.inc
--- vasp.5.4.4_patched_pristine/src/EDM.inc 1969-12-31 18:00:00.000000000 -0600
+++ edm.vasp.5.4.4/src/EDM.inc 2023-07-18 13:47:18.608977788 -0500
@@ -0,0 +1,27 @@
+!Energy Density Method include data type
+!for VASP 5.4.4
+
+ TYPE EDen
+ REAL(q), POINTER :: excLDA(:,:),excGGA(:,:) ! LDA and GGA part of XC energy density
+ ! Potential and charge density in reciprocal space
+ REAL(q), POINTER :: RHOIJ(:,:,:,:),RHO_hatD(:,:) ! These quantities were once updated at multiple positions
+ ! (e.g. in electronic optimization and in the main function)
+ ! and used across different subroutines, so that's why they are
+ ! defined here conveniently inside the EDen data type
+ ! instead of being defined as separate arrays locally.
+ ! Now they are only updated in the main function, which means
+ ! they could be local parameters and removed from here,
+ ! but I didn't bother making the change.
+ ! Used by both PAW and USPP. --Yang
+ REAL(q), POINTER :: RHO_hatDDion(:),RHO_D(:,:) ! RHO_hatDDion is a USPP-only parameter.
+ ! RHO_D is a PAW-only parameter. --Yang
+
+ ! Parameters helping to evaluate double counting in the PAW method; used by PAW only.
+ REAL(q), POINTER :: DOUBLEC_AE(:,:),DOUBLEC_PS(:,:)
+ REAL(q), POINTER :: DEXC_LDA(:),DVXC_LDA(:),DEXC_GGA(:),DVXC_GGA(:),DOUBLEC_TEMP_PS(:),DOUBLEC_TEMP_AE(:)
+
+ REAL(q), POINTER :: Enl(:,:) ! Non-local on-site energy
+ INTEGER :: ISVERBOSE ! For classical Coulomb energy density calculation,
+ ! 0: do not create files EDM_VloCAR,EDM_VhCAR,EDM_VmodCAR,EDM_neCAR,EDM_nmodCAR
+ ! 1: create files EDM_VloCAR,EDM_VhCAR,EDM_VmodCAR,EDM_neCAR,EDM_nmodCAR
+ END TYPE
\ No newline at end of file
diff -Naru vasp.5.4.4_patched_pristine/src/base.F edm.vasp.5.4.4/src/base.F
--- vasp.5.4.4_patched_pristine/src/base.F 2023-07-18 13:45:51.557345000 -0500
+++ edm.vasp.5.4.4/src/base.F 2023-07-18 13:47:15.561954000 -0500
@@ -244,7 +244,12 @@
END MODULE
-
+#ifdef SUPPORT_EDM
+ MODULE EDenM
+ USE prec
+ INCLUDE "EDM.inc"
+ END MODULE
+#endif
diff -Naru vasp.5.4.4_patched_pristine/src/elf.F edm.vasp.5.4.4/src/elf.F
--- vasp.5.4.4_patched_pristine/src/elf.F 2023-07-18 13:45:51.995807000 -0500
+++ edm.vasp.5.4.4/src/elf.F 2023-07-18 13:47:17.031647000 -0500
@@ -10,7 +10,11 @@
!
!***********************************************************************
SUBROUTINE ELF(GRID,GRID_SOFT,LATT_CUR,SYMM,NIOND, W,WDES, &
+#ifdef SUPPORT_EDM
+ CHDEN,CELF,EDMCELF,T_INFO,DYN,INFO,IO)
+#else
CHDEN,CELF)
+#endif
USE prec
USE msymmetry
USE base
@@ -19,6 +23,10 @@
USE mgrid
USE wave
USE constant
+#ifdef SUPPORT_EDM
+ USE fileio
+ USE poscar
+#endif
IMPLICIT COMPLEX(q) (C)
IMPLICIT REAL(q) (A-B,D-H,O-Z)
@@ -27,6 +35,12 @@
TYPE (symmetry) SYMM
TYPE (wavespin) W
TYPE (wavedes) WDES
+#ifdef SUPPORT_EDM
+ TYPE (type_info) T_INFO
+ TYPE (dynamics) DYN
+ TYPE (info_struct) INFO
+ TYPE (in_struct) IO
+#endif
! final resul
COMPLEX(q) CELF(GRID_SOFT%MPLWV,WDES%NCDIJ), &
CHDEN(GRID_SOFT%MPLWV,WDES%NCDIJ)
@@ -35,6 +49,15 @@
COMPLEX(q),ALLOCATABLE :: CR(:),CR2(:)
RGRID, ALLOCATABLE :: CDWORK(:),CNEW(:)
+#ifdef SUPPORT_EDM
+ RGRID, ALLOCATABLE :: EDM_eTa(:,:),EDMCDWORK(:)
+ REAL(q), ALLOCATABLE :: ETa_SUM(:)
+ COMPLEX(q) EDMCELF(GRID_SOFT%MPLWV,WDES%NCDIJ)
+ CHARACTER(LEN=9) :: FILENAME_eTa
+ INTEGER :: INT_TO_ASCII = 48 ! add this number to convert integer to the corresponding ASCII --Yang
+ INTEGER NODE_ME, IONODE ! NODE_ME and IONODE are needed whenever "io_begin" and "io_end" exists.
+ ! See file "symbol.inc" for more details. --Yang
+#endif
! the compaq F90 compiler has a funny bug that needs this crazy workaround
! dont ask why, it took me quite a while to find this workaround anyway
INTEGER DECSYMM
@@ -47,6 +70,9 @@
END IF
#endif
CELF=0
+#ifdef SUPPORT_EDM
+ EDMCELF=0
+#endif
IF (WDES%NCDIJ==4) THEN
WRITE(*,*) 'WARNING: ELF not implemented for non collinear case'
RETURN
@@ -56,6 +82,17 @@
ALLOCATE(CDWORK(DIMREAL(MPLWV)),CNEW(DIMREAL(MPLWV)), &
CR(MPLWV),CR2(MPLWV))
+#ifdef SUPPORT_EDM
+ IONODE=0
+ NODE_ME=0
+#ifdef MPI
+ NODE_ME=WDES%COMM%NODE_ME
+ IONODE =WDES%COMM%IONODE
+#endif
+ ALLOCATE(EDM_eTa(DIMREAL(MPLWV),WDES%NCDIJ))
+ ALLOCATE(EDMCDWORK(DIMREAL(MPLWV)))
+ EDM_eTa = 0
+#endif
!=======================================================================
! first recalculate charge-density (propably not really necessary)
! :: CHDEN
@@ -142,6 +179,18 @@
CALL FFT3D(CDWORK,GRID_SOFT,1)
ENDIF
+#ifdef SUPPORT_EDM
+ DO I = 1, GRID_SOFT%RL%NP
+ EDM_eTa(I,ISP) = CDWORK(I) * LATT_CUR%OMEGA !/GRID_SOFT%NPLWV
+ ENDDO
+ IF (WDES%NCDIJ .EQ. 1) THEN
+ FILENAME_eTa = "EDM_Ta"
+ ELSE
+ FILENAME_eTa = "EDM_Ta_"//CHAR(ISP+INT_TO_ASCII)
+ ENDIF
+ CALL EDM_Ta(GRID,LATT_CUR,T_INFO,DYN,INFO,IO,EDM_eTa(:,ISP),WDES,FILENAME_eTa)
+#endif
+
!=======================================================================
! calculate |grad rho|^2
! :: CNEW
@@ -212,15 +261,61 @@
!=======================================================================
! calculate ELF (Nature, 371(1994)683-686)
+!####ifdef SUPPORT_EDM return Tcorr>>CDWORK>>CELF --Min
+! Now: return Tcorr>>CDWORK>>EDMCELF which avoids overwriting ELFCAR --Yang
!=======================================================================
+#ifdef SUPPORT_EDM
+ CALL ELFCAL(CHDEN(1,ISP),CR,CDWORK,CNEW,GRID_SOFT,EDMCDWORK)
+#else
CALL ELFCAL(CHDEN(1,ISP),CR,CDWORK,CNEW,GRID_SOFT)
+#endif
+#ifdef SUPPORT_EDM
+ !CDWORK = CDWORK*LATT_CUR%OMEGA
+ EDMCDWORK = EDMCDWORK*LATT_CUR%OMEGA
+#endif
! Fourier-Transformation of ELF to real space
CALL FFT_RC_SCALE(CDWORK,CELF(1,ISP),GRID_SOFT)
+#ifdef SUPPORT_EDM
+ CALL FFT_RC_SCALE(EDMCDWORK,EDMCELF(1,ISP),GRID_SOFT)
+#endif
ENDDO spin
DEALLOCATE(CDWORK,CR,CR2,CNEW)
+#ifdef SUPPORT_EDM
+ DEALLOCATE(EDMCDWORK)
+ ALLOCATE(ETa_SUM(WDES%NCDIJ)) ! Output total kinetic energy of each spin channel to OUTCAR
+
+ DO ISP=1,WDES%NCDIJ
+ ETa_SUM(ISP) = SUM(EDM_eTa(:,ISP))
+ ENDDO
+
+ CALLMPI( M_sum_d(GRID%COMM,ETa_SUM,WDES%NCDIJ) )
+
+io_begin
+ WRITE(IO%IU6, *) ""
+ WRITE(IO%IU6, *) "EDM integrated energies (eV)"
+ WRITE(IO%IU6, *) "======================================================================="
+ IF (WDES%NCDIJ .EQ. 1) THEN
+ WRITE(IO%IU6,*)'E_Ta = ',ETa_SUM(1)/GRID%NPLWV
+ ELSE
+ DO ISP=1,WDES%NCDIJ
+ WRITE(IO%IU6,*)'E_Ta_spin_',CHAR(ISP+INT_TO_ASCII),' = ',ETa_SUM(ISP)/GRID%NPLWV
+ ENDDO
+ WRITE(IO%IU6,*)'E_Ta_spin_tot',' = ',(ETa_SUM(1)+ETa_SUM(2))/GRID%NPLWV
+ WRITE(IO%IU6,*) ''
+ ENDIF
+io_end
+ DEALLOCATE(ETa_SUM)
+
+ ! Output total (summed over spins) kinetic energy density
+ IF (WDES%NCDIJ .EQ. 2) THEN
+ EDM_eTa(:,1)=EDM_eTa(:,1)+EDM_eTa(:,2)
+ CALL EDM_Ta(GRID,LATT_CUR,T_INFO,DYN,INFO,IO,EDM_eTa(:,1),WDES,'EDM_Ta_tot') ! save total kinetic energy density
+ ENDIF
+ DEALLOCATE(EDM_eTa)
+#endif
RETURN
END SUBROUTINE
END MODULE melf
@@ -240,8 +335,11 @@
RETURN
END SUBROUTINE
-
+#ifdef SUPPORT_EDM
+ SUBROUTINE ELFCAL(CHDEN,LAPLAC,CKINE,CGRDSQ,GRID,EDMCKINE)
+#else
SUBROUTINE ELFCAL(CHDEN,LAPLAC,CKINE,CGRDSQ,GRID)
+#endif
USE prec
USE mpimy
USE mgrid
@@ -253,6 +351,9 @@
RGRID CHDEN(GRID%RL%NP),CKINE(GRID%RL%NP),CGRDSQ(GRID%RL%NP)
RGRID LAPLAC(GRID%RL%NP)
+#ifdef SUPPORT_EDM
+ RGRID EDMCKINE(GRID%RL%NP)
+#endif
!=======================================================================
! calculate ELF (e.g.: Nature, 371(1994)683-686)
! _
@@ -286,6 +387,11 @@
DH = 0.2_q*HSQDTM/PISQ* (3*PISQ* REAL( CHDEN(N) ,KIND=q) )**FIVTHI
ENDIF
CKINE(N)=1/(1+((T+TCORR-TBOS)/MAX(DH,1E-8_q))**2)
+#ifdef SUPPORT_EDM
+! CKINE(N)=TCORR !write out Tc
+!! CKINE(N)=REAL(T,KIND=q) !write out Ta
+ EDMCKINE(N)=TCORR
+#endif
ENDDO
RETURN
diff -Naru vasp.5.4.4_patched_pristine/src/force.F edm.vasp.5.4.4/src/force.F
--- vasp.5.4.4_patched_pristine/src/force.F 2023-07-18 13:45:52.597934000 -0500
+++ edm.vasp.5.4.4/src/force.F 2023-07-18 13:47:18.041798000 -0500
@@ -480,7 +480,7 @@
!***********************************************************************
SUBROUTINE CHGGRA(GRIDC,LATT_CUR, &
- & CHGGA,CHTOT,CHTOTL,DENCOR)
+ & CHGGA,CHTOT,CHTOTL,DENCOR)
USE prec
USE mpimy
@@ -490,6 +490,11 @@
USE xcgrad
USE charge
USE pot
+#ifdef SUPPORT_EDM
+ !USE edenm
+ USE potex2_edm ! FEXCP() is called below which has EDM as an optional argument. --Yang
+#endif
+
IMPLICIT COMPLEX(q) (C)
IMPLICIT REAL(q) (A-B,D-H,O-Z)
@@ -1152,7 +1157,7 @@
TYPE (transit) B_TO_C ! index table between GRIDB and GRIDC
TYPE (transit) C_TO_US ! index table between GRIDC and GRIDUS
TYPE (transit) SOFT_TO_C ! index table between GRID_SOFT and GRIDC
-
+
INTEGER LMDIM,IRDMAX
COMPLEX(q) CHTOT(GRIDC%MPLWV,WDES%NCDIJ) ! charge-density in real / reciprocal space
@@ -1323,9 +1328,9 @@
ENDIF
! force from augmentation part
IF (INFO%LOVERL) THEN
- CALL FORDEP(WDES, GRIDC,GRIDUS,C_TO_US, &
- LATT_CUR,P,T_INFO_0, INFO%LOVERL, &
- LMDIM, CDIJ, CQIJ, CRHODE, CVTOT, IRDMAX, DISPL, EINL)
+ CALL FORDEP(WDES, GRIDC,GRIDUS,C_TO_US, &
+ LATT_CUR,P,T_INFO_0, INFO%LOVERL, &
+ LMDIM, CDIJ, CQIJ, CRHODE, CVTOT, IRDMAX, DISPL, EINL)
ENDIF
IF (SYMM%ISYM>0) &
@@ -1334,7 +1339,7 @@
! must restore CDIJ at this point, since FORDEP destroys it
CALL SETDIJ_(WDES,GRIDC,GRIDUS,C_TO_US,LATT_CUR,P,T_INFO_0,INFO%LOVERL, &
- LMDIM,CDIJ,CQIJ,CVTOT,.TRUE.,IRDMAA,IRDMAX, DISPL)
+ LMDIM,CDIJ,CQIJ,CVTOT,.TRUE.,IRDMAA,IRDMAX, DISPL)
CALL SETDIJ_AVEC(WDES,GRIDC,GRIDUS,C_TO_US,LATT_CUR,P,T_INFO,INFO%LOVERL, &
LMDIM,CDIJ,HAMILTONIAN%AVTOT, NONLR_S, NONL_S, IRDMAX)
@@ -1342,9 +1347,8 @@
CALL SET_DD_MAGATOM(WDES, T_INFO, P, LMDIM, CDIJ)
CALL SET_DD_PAW(WDES, P , T_INFO, INFO%LOVERL, &
- WDES%NCDIJ, LMDIM, CDIJ(1,1,1,1), RHOLM, CRHODE(1,1,1,1), &
- ETMP, LMETA=.FALSE., LASPH=INFO%LASPH, LCOREL= .FALSE. )
-
+ WDES%NCDIJ, LMDIM, CDIJ(1,1,1,1), RHOLM, CRHODE(1,1,1,1), &
+ ETMP, LMETA=.FALSE., LASPH=INFO%LASPH, LCOREL= .FALSE. )
!------------------- STRESS ON UNIT CELL -------------------------------
! calculate the stress on the unit cell which is related
@@ -1374,10 +1378,11 @@
WRITE(*,'("FNLSIF",3F14.7)') FNLSIF
#endif
! augmentation part
- IF (INFO%LOVERL) &
- CALL STRDEP(WDES, GRIDC,GRIDUS,C_TO_US, &
- LATT_CUR,P,T_INFO, INFO%LOVERL, &
- LMDIM,CDIJ,CQIJ,CRHODE, CVTOT, IRDMAX, DYN%ISIF,AUGSIF)
+ IF (INFO%LOVERL) THEN
+ CALL STRDEP(WDES, GRIDC,GRIDUS,C_TO_US, &
+ LATT_CUR,P,T_INFO, INFO%LOVERL, &
+ LMDIM,CDIJ,CQIJ,CRHODE, CVTOT, IRDMAX, DYN%ISIF,AUGSIF)
+ ENDIF
#ifdef debug
WRITE(*,'("AUGSIF",3F14.7)') AUGSIF
#endif
@@ -1411,6 +1416,10 @@
ALLOCATE(XDM(GRIDC%RL%NP))
CALL POTXC_ddsc(GRIDC,INFO,WDES, LATT_CUR, CVTOT(1,1),CHTOT(1,1),DENCOR,IVDW,XDM)
ELSE
+ ! Some EDM calculations were once done here for XC energies but later removed.
+ ! Instead of doing EDM calculations here with the force and stress calculations,
+ ! it is more efficient to do so in a single call of POTLOK
+ ! after force and stress have been updated. --Yang
CALL POTXC(GRIDC,INFO,WDES, LATT_CUR, CVTOT(1,1),CHTOT(1,1),DENCOR)
ENDIF
ENDIF
@@ -1433,9 +1442,7 @@
! but because Hartree term accounts for 90 % its almost ok
!-----------------------------------------------------------------------
IF (INFO%LCHCON.OR.INFO%LCORR) THEN
-
CALL CHGGRA(GRIDC,LATT_CUR, CVTOT,CHTOT,CHTOTL,DENCOR)
-
CALL FORHAR(GRIDC,P,T_INFO,LATT_CUR, &
CVTOT,HARFOR,.FALSE.)
diff -Naru vasp.5.4.4_patched_pristine/src/main.F edm.vasp.5.4.4/src/main.F
--- vasp.5.4.4_patched_pristine/src/main.F 2023-07-18 13:45:52.063895000 -0500
+++ edm.vasp.5.4.4/src/main.F 2023-07-18 13:47:17.224281000 -0500
@@ -184,6 +184,9 @@
USE cuda_interface
USE main_gpu
#endif
+#ifdef SUPPORT_EDM
+ USE edenm
+#endif
IMPLICIT COMPLEX(q) (C)
IMPLICIT REAL(q) (A-B,D-H,O-Z)
@@ -236,7 +239,9 @@
TYPE (energy) E
TYPE (ham_handle) HAMILTONIAN
TYPE (tau_handle) KINEDEN
-
+#ifdef SUPPORT_EDM
+ TYPE (EDen) EDM
+#endif
#ifdef tbdyn
TYPE (gadget_io) g_io
INTEGER :: SEED(3),SEED_INIT(3)
@@ -246,6 +251,12 @@
INTEGER, PARAMETER :: SEED1_MAX=900000000, K_SEED=3
INTEGER, PARAMETER :: SEED2_MAX=1000000
#endif
+#ifdef SUPPORT_EDM
+ OVERLAP, ALLOCATABLE :: EDM_CRHODE(:,:,:,:)
+ INTEGER NI,NIP,CH1,CH2
+ REAL(q) TEMP1,TEMP2
+ COMPLEX(q), ALLOCATABLE :: EDMCHDEN(:),EDMCWORK(:,:)
+#endif
INTEGER :: NGX,NGY,NGZ,NGXC,NGYC,NGZC
INTEGER :: NRPLWV,LDIM,LMDIM,LDIM2,LMYDIM
@@ -544,7 +555,6 @@
& NTYP_PP,NTYPD,LDIM,LDIM2,LMDIM, &
& T_INFO%POMASS,T_INFO%RWIGS,T_INFO%TYPE,T_INFO%VCA, &
& IO%IU0,IO%IU6,-1,LPAW)
-
!-----------------------------------------------------------------------
! read INCAR
!-----------------------------------------------------------------------
@@ -575,6 +585,9 @@
#ifdef libbeef
,LBEEFENS,LBEEFBAS &
#endif
+#ifdef SUPPORT_EDM
+ ,EDM &
+#endif
)
#ifdef tbdyn
SEED=0
@@ -2551,6 +2564,7 @@
! then perform an orthogonalisation of the wavefunctions
!=======================================================================
! first call SETDIJ to set the array CQIJ
+
CALL SETDIJ(WDES,GRIDC,GRIDUS,C_TO_US,LATT_CUR,P,T_INFO,INFO%LOVERL, &
LMDIM,CDIJ,CQIJ,CVTOT,IRDMAA,IRDMAX)
@@ -2789,7 +2803,8 @@
IF (.NOT. LJ_ONLY .AND. .NOT. LCHI) THEN
CALL XML_TAG("calculation")
- CALL ELECTRONIC_OPTIMIZATION
+ CALL ELECTRONIC_OPTIMIZATION ! EDM was originally coded to be performed inside electronic optimization
+ ! but now everything about EDM is moved out --Yang
! possibly orbitals have been updated
! force them to be real again be calling WVREAL_PRECISE
@@ -2973,6 +2988,11 @@
! no forces for RPA (has already been done)
IF ( EXXOEP==0 .AND. (INFO%LONESW .OR. INFO%LDIAG .OR. INFO%IALGO>4) &
.AND. INFO%INICHG/=4 .AND. INFO%IHARMONIC==0 .AND. (.NOT. LCHI)) THEN
+
+ ! Some EDM calculations were once done here but later removed.
+ ! Instead of doing EDM calculations here with the force and stress calculations,
+ ! it is more efficient to do so in a single call of POTLOK
+ ! after force and stress have been updated. --Yang
CALL FORCE_AND_STRESS( &
KINEDEN,HAMILTONIAN,P,WDES,NONLR_S,NONL_S,W,LATT_CUR, &
T_INFO,T_INFO,DYN,INFO,IO,MIX,SYMM,GRID,GRID_SOFT, &
@@ -3039,34 +3059,147 @@
CALL STOP_TIMING("G",TIU6,'VCADER')
ENDIF
+#ifdef SUPPORT_EDM
+ ! EDM%Enl is updated in the upcoming IF (.NOT.INFO%LPOTOK) block. --Yang
+ ALLOCATE(EDM%Enl(T_INFO%NIONS,WDES%NCDIJ))
+
+ ! EDM%excLDA and EDM%excGGA are updated in the upcoming POTLOK(). --Yang
+ ALLOCATE(EDM%excLDA(GRIDC%RL%NP,WDES%NCDIJ)) ! GRIDC%RL: real space layout
+#ifdef SUPPORT_EDM_GGA
+ ALLOCATE(EDM%excGGA(GRIDC%RL%NP,WDES%NCDIJ))
+#endif
+#endif
IF (.NOT.INFO%LPOTOK) THEN
-
-
CALL POTLOK(GRID,GRIDC,GRID_SOFT, WDES%COMM_INTER, WDES, &
INFO,P,T_INFO,E,LATT_CUR, &
+#ifdef SUPPORT_EDM
+ CHTOT,CSTRF,CVTOT,DENCOR,SV, SOFT_TO_C,XCSIF,EDM,DYN)
+#else
CHTOT,CSTRF,CVTOT,DENCOR,SV, SOFT_TO_C,XCSIF)
+#endif
CALL POTLOK_METAGGA(KINEDEN, &
GRID,GRIDC,GRID_SOFT,WDES%COMM_INTER,WDES,INFO,P,T_INFO,E,LATT_CUR, &
CHDEN,CHTOT,DENCOR,CVTOT,SV,HAMILTONIAN%MUTOT,HAMILTONIAN%MU,SOFT_TO_C,XCSIF)
+#ifdef SUPPORT_EDM ! These quantities are updated in SETDIJ(). --Yang
+ ALLOCATE(EDM%RHOIJ(LMDIM,LMDIM,T_INFO%NIONS,WDES%NCDIJ))
+#endif
CALL SETDIJ(WDES,GRIDC,GRIDUS,C_TO_US,LATT_CUR,P,T_INFO,INFO%LOVERL, &
+#ifdef SUPPORT_EDM
+ LMDIM,CDIJ,CQIJ,CVTOT,IRDMAA,IRDMAX,EDM)
+#else
LMDIM,CDIJ,CQIJ,CVTOT,IRDMAA,IRDMAX)
+#endif
CALL SETDIJ_AVEC(WDES,GRIDC,GRIDUS,C_TO_US,LATT_CUR,P,T_INFO,INFO%LOVERL, &
LMDIM,CDIJ,HAMILTONIAN%AVTOT, NONLR_S, NONL_S, IRDMAX)
CALL SET_DD_MAGATOM(WDES, T_INFO, P, LMDIM, CDIJ)
+#ifdef SUPPORT_EDM ! These quantities are updated in SET_DD_PAW(). --Yang
+#ifdef SUPPORT_EDM_paw
+ ALLOCATE(EDM%RHO_D(WDES%NIONS,WDES%NCDIJ))
+ ALLOCATE(EDM%DOUBLEC_AE(T_INFO%NIONS,WDES%NCDIJ),EDM%DOUBLEC_PS(T_INFO%NIONS,WDES%NCDIJ))
+#endif
+#endif
CALL SET_DD_PAW(WDES, P , T_INFO, INFO%LOVERL, &
WDES%NCDIJ, LMDIM, CDIJ, RHOLM, CRHODE, &
+#ifdef SUPPORT_EDM
+#ifdef SUPPORT_EDM_paw
+ E, LMETA=.FALSE., LASPH =INFO%LASPH, LCOREL=.FALSE., EDM=EDM)
+#else ! SUPPORT_EDM but not SUPPORT_EDM_paw
+ E, LMETA=.FALSE., LASPH =INFO%LASPH, LCOREL=.FALSE.)
+#endif
+#else ! Not SUPPORT_EDM and not SUPPORT_EDM_paw
E, LMETA=.FALSE., LASPH =INFO%LASPH, LCOREL=.FALSE.)
+#endif