Commit d4eb1d7b authored by Matthias Redies's avatar Matthias Redies

added start vxc for inbuild xcpot

parent 2e7cbaa0
......@@ -311,7 +311,7 @@ SUBROUTINE stden(mpi,sphhar,stars,atoms,sym,DIMENSION,vacuum,&
END DO
CALL qsf(vacuum%delz,sigm,vacpar(ivac),vacuum%nmz,0)
denz1 = den%vacz(1,ivac,ispin) ! get estimate for potential at vacuum boundary
CALL xcpot%get_vxc(1,denz1,vacpot,vacxpot)
CALL xcpot%get_vxc_start(1,denz1,vacpot,vacxpot)
! seems to be the best choice for 1D not to substract vacpar
IF (.NOT.oneD%odi%d1) THEN
vacpot = vacpot - fpi_const*vacpar(ivac)
......
......@@ -25,6 +25,7 @@ MODULE m_types_xcpot
PROCEDURE :: is_hybrid=>xcpot_is_hybrid
PROCEDURE :: get_exchange_weight=>xcpot_get_exchange_weight
PROCEDURE :: get_vxc=>xcpot_get_vxc
PROCEDURE :: get_vxc_start=>xcpot_get_vxc_start
PROCEDURE :: get_exc=>xcpot_get_exc
PROCEDURE,NOPASS :: alloc_gradients=>xcpot_alloc_gradients
END TYPE t_xcpot
......@@ -92,6 +93,16 @@ CONTAINS
TYPE(t_gradients),OPTIONAL,INTENT(INOUT)::grad
END SUBROUTINE xcpot_get_vxc
SUBROUTINE xcpot_get_vxc_start(xcpot,jspins,rh,vxc,vx,grad)
CLASS(t_xcpot),INTENT(IN) :: xcpot
INTEGER, INTENT (IN) :: jspins
!--> charge density
REAL,INTENT (IN) :: rh(:,:)
!---> xc potential
REAL, INTENT (OUT) :: vxc (:,:),vx(:,:)
TYPE(t_gradients),OPTIONAL,INTENT(INOUT)::grad
END SUBROUTINE xcpot_get_vxc_start
SUBROUTINE xcpot_get_exc(xcpot,jspins,rh,exc,grad)
CLASS(t_xcpot),INTENT(IN) :: xcpot
......
......@@ -4,149 +4,160 @@
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_types_xcpot_inbuild
!This module contains the xcpot-type used for the in-build xc-implementations
USE m_types_xcpot_data
USE m_types_xcpot
USE m_judft
IMPLICIT NONE
PRIVATE
REAL, PARAMETER, PRIVATE :: hrtr_half = 0.5
CHARACTER(len=4),PARAMETER:: xc_names(20)=[&
'l91 ','x-a ','wign','mjw ','hl ','bh ','vwn ','pz ', &
'pw91','pbe ','rpbe','Rpbe','wc ','PBEs', &
'pbe0','hse ','vhse','lhse','exx ','hf ']
LOGICAL,PARAMETER:: priv_gga(20)=[&
.TRUE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,&
.TRUE.,.TRUE.,.TRUE.,.TRUE.,.TRUE.,.TRUE.,&
.TRUE.,.TRUE.,.TRUE.,.TRUE.,.FALSE.,.FALSE.]
LOGICAL,PARAMETER:: priv_hybrid(20)=[&
.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,&
.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,&
.TRUE.,.TRUE.,.TRUE.,.TRUE.,.TRUE.,.TRUE.]
REAL, PARAMETER :: amix_pbe0 = 0.25
REAL, PARAMETER :: amix_hse = 0.25
REAL, PARAMETER :: amix_hf = 1.00
TYPE, EXTENDS(t_xcpot):: t_xcpot_inbuild
#ifdef CPP_MPI
INTEGER :: icorr=0 !not private to allow bcasting it around
!This module contains the xcpot-type used for the in-build xc-implementations
USE m_types_xcpot_data
USE m_types_xcpot
USE m_judft
IMPLICIT NONE
PRIVATE
REAL, PARAMETER, PRIVATE :: hrtr_half = 0.5
CHARACTER(len=4),PARAMETER:: xc_names(20)=[&
'l91 ','x-a ','wign','mjw ','hl ','bh ','vwn ','pz ', &
'pw91','pbe ','rpbe','Rpbe','wc ','PBEs', &
'pbe0','hse ','vhse','lhse','exx ','hf ']
LOGICAL,PARAMETER:: priv_gga(20)=[&
.TRUE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,&
.TRUE.,.TRUE.,.TRUE.,.TRUE.,.TRUE.,.TRUE.,&
.TRUE.,.TRUE.,.TRUE.,.TRUE.,.FALSE.,.FALSE.]
LOGICAL,PARAMETER:: priv_hybrid(20)=[&
.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,&
.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,.FALSE.,&
.TRUE.,.TRUE.,.TRUE.,.TRUE.,.TRUE.,.TRUE.]
REAL, PARAMETER :: amix_pbe0 = 0.25
REAL, PARAMETER :: amix_hse = 0.25
REAL, PARAMETER :: amix_hf = 1.00
TYPE, EXTENDS(t_xcpot):: t_xcpot_inbuild
#ifdef CPP_MPI
INTEGER :: icorr=0 !not private to allow bcasting it around
#else
INTEGER,PRIVATE :: icorr=0
INTEGER,PRIVATE :: icorr=0
#endif
TYPE(t_xcpot_data) :: DATA
LOGICAL,ALLOCATABLE :: lda_atom(:)
TYPE(t_xcpot_data) :: DATA
LOGICAL,ALLOCATABLE :: lda_atom(:)
CONTAINS
!overloading t_xcpot:
PROCEDURE :: is_gga=>xcpot_is_gga
PROCEDURE :: is_hybrid=>xcpot_is_hybrid
PROCEDURE :: get_exchange_weight=>xcpot_get_exchange_weight
PROCEDURE :: get_vxc=>xcpot_get_vxc
PROCEDURE :: get_exc=>xcpot_get_exc
!not overloaded
PROCEDURE :: get_name=>xcpot_get_name
PROCEDURE :: is_name=>xcpot_is_name
PROCEDURE :: init=>xcpot_init
END TYPE t_xcpot_inbuild
PUBLIC t_xcpot_inbuild
!overloading t_xcpot:
PROCEDURE :: is_gga=>xcpot_is_gga
PROCEDURE :: is_hybrid=>xcpot_is_hybrid
PROCEDURE :: get_exchange_weight=>xcpot_get_exchange_weight
PROCEDURE :: get_vxc=>xcpot_get_vxc
PROCEDURE :: get_vxc_start=>xcpot_get_vxc_start
PROCEDURE :: get_exc=>xcpot_get_exc
!not overloaded
PROCEDURE :: get_name=>xcpot_get_name
PROCEDURE :: is_name=>xcpot_is_name
PROCEDURE :: init=>xcpot_init
END TYPE t_xcpot_inbuild
PUBLIC t_xcpot_inbuild
CONTAINS
CHARACTER(len=4) FUNCTION xcpot_get_name(xcpot)
USE m_judft
IMPLICIT NONE
CLASS(t_xcpot_inbuild),INTENT(IN) :: xcpot
IF (xcpot%icorr==0) CALL judft_error("xc-potential not initialized",calledby="types_xcpot.F90")
xcpot_get_name=xc_names(xcpot%icorr)
END FUNCTION xcpot_get_name
SUBROUTINE xcpot_init(xcpot,namex,relcor,ntype)
USE m_judft
IMPLICIT NONE
CLASS(t_xcpot_inbuild),INTENT(INOUT) :: xcpot
CHARACTER(len=*),INTENT(IN) :: namex
LOGICAL,INTENT(IN) :: relcor
INTEGER,INTENT(IN) :: ntype
INTEGER:: n
!Determine icorr from name
ALLOCATE(xcpot%lda_atom(ntype))
xcpot%lda_atom=.FALSE.
xcpot%icorr=0
DO n=1,SIZE(xc_names)
IF (TRIM(ADJUSTL(namex))==TRIM(xc_names(n))) THEN
xcpot%icorr=n
ENDIF
ENDDO
if (xcpot%icorr==0) CALL judft_error("Unkown xc-potential:"//namex,calledby="types_xcpot.F90")
xcpot%data%krla=MERGE(1,0,relcor)
!Code from exchpbe to speed up determination of constants
IF (xcpot%is_name("rpbe")) THEN
xcpot%data%uk=1.2450
ELSE
xcpot%data%uk=0.8040
ENDIF
IF (xcpot%is_name("PBEs")) THEN ! pbe_sol
xcpot%data%um=0.123456790123456d0
ELSE
xcpot%data%um=0.2195149727645171e0
ENDIF
xcpot%data%is_hse=xcpot%is_name("hse").OR.xcpot%is_name("lhse").OR.xcpot%is_name("vhse")
xcpot%data%is_rpbe=xcpot%is_name("Rpbe") !Rpbe
xcpot%data%is_wc=xcpot%is_name("wc")
xcpot%data%is_pbes=xcpot%is_name("PBEs")
xcpot%data%is_pbe0=xcpot%is_name("pbe0")
xcpot%data%is_mjw=xcpot%is_name("mjw")
xcpot%data%is_bh=xcpot%is_name("bh")
xcpot%DATA%exchange_weight=xcpot%get_exchange_weight()
END SUBROUTINE xcpot_init
LOGICAL FUNCTION xcpot_is_gga(xcpot)
IMPLICIT NONE
CLASS(t_xcpot_inbuild),INTENT(IN):: xcpot
xcpot_is_gga=priv_gga(xcpot%icorr)
END FUNCTION xcpot_is_gga
LOGICAL FUNCTION xcpot_is_hybrid(xcpot)
IMPLICIT NONE
CLASS(t_xcpot_inbuild),INTENT(IN):: xcpot
xcpot_is_hybrid=priv_hybrid(xcpot%icorr)
END FUNCTION xcpot_is_hybrid
FUNCTION xcpot_get_exchange_weight(xcpot) RESULT(a_ex)
USE m_judft
IMPLICIT NONE
CLASS(t_xcpot_inbuild),INTENT(IN):: xcpot
REAL:: a_ex
a_ex=-1
IF (xcpot%is_name("pbe0")) a_ex=amix_pbe0
IF (xcpot%is_name("hf")) a_ex=amix_hf
IF (xcpot%is_name("hse")) a_ex=amix_hse
IF (xcpot%is_name("vhse")) a_ex=amix_hse
END FUNCTION xcpot_get_exchange_weight
CHARACTER(len=4) FUNCTION xcpot_get_name(xcpot)
USE m_judft
IMPLICIT NONE
CLASS(t_xcpot_inbuild),INTENT(IN) :: xcpot
IF (xcpot%icorr==0) CALL judft_error("xc-potential not initialized",calledby="types_xcpot.F90")
xcpot_get_name=xc_names(xcpot%icorr)
END FUNCTION xcpot_get_name
!***********************************************************************
SUBROUTINE xcpot_get_vxc(xcpot,jspins,rh, vxc,vx, grad)
!***********************************************************************
SUBROUTINE xcpot_init(xcpot,namex,relcor,ntype)
USE m_judft
IMPLICIT NONE
CLASS(t_xcpot_inbuild),INTENT(INOUT) :: xcpot
CHARACTER(len=*),INTENT(IN) :: namex
LOGICAL,INTENT(IN) :: relcor
INTEGER,INTENT(IN) :: ntype
INTEGER:: n
!Determine icorr from name
ALLOCATE(xcpot%lda_atom(ntype))
xcpot%lda_atom=.FALSE.
xcpot%icorr=0
DO n=1,SIZE(xc_names)
IF (TRIM(ADJUSTL(namex))==TRIM(xc_names(n))) THEN
xcpot%icorr=n
ENDIF
ENDDO
if (xcpot%icorr==0) CALL judft_error("Unkown xc-potential:"//namex,calledby="types_xcpot.F90")
xcpot%data%krla=MERGE(1,0,relcor)
!Code from exchpbe to speed up determination of constants
IF (xcpot%is_name("rpbe")) THEN
xcpot%data%uk=1.2450
ELSE
xcpot%data%uk=0.8040
ENDIF
IF (xcpot%is_name("PBEs")) THEN ! pbe_sol
xcpot%data%um=0.123456790123456d0
ELSE
xcpot%data%um=0.2195149727645171e0
ENDIF
xcpot%data%is_hse=xcpot%is_name("hse").OR.xcpot%is_name("lhse").OR.xcpot%is_name("vhse")
xcpot%data%is_rpbe=xcpot%is_name("Rpbe") !Rpbe
xcpot%data%is_wc=xcpot%is_name("wc")
xcpot%data%is_pbes=xcpot%is_name("PBEs")
xcpot%data%is_pbe0=xcpot%is_name("pbe0")
xcpot%data%is_mjw=xcpot%is_name("mjw")
xcpot%data%is_bh=xcpot%is_name("bh")
xcpot%DATA%exchange_weight=xcpot%get_exchange_weight()
END SUBROUTINE xcpot_init
LOGICAL FUNCTION xcpot_is_gga(xcpot)
IMPLICIT NONE
CLASS(t_xcpot_inbuild),INTENT(IN):: xcpot
xcpot_is_gga=priv_gga(xcpot%icorr)
END FUNCTION xcpot_is_gga
LOGICAL FUNCTION xcpot_is_hybrid(xcpot)
IMPLICIT NONE
CLASS(t_xcpot_inbuild),INTENT(IN):: xcpot
xcpot_is_hybrid=priv_hybrid(xcpot%icorr)
END FUNCTION xcpot_is_hybrid
FUNCTION xcpot_get_exchange_weight(xcpot) RESULT(a_ex)
USE m_judft
IMPLICIT NONE
CLASS(t_xcpot_inbuild),INTENT(IN):: xcpot
REAL:: a_ex
a_ex=-1
IF (xcpot%is_name("pbe0")) a_ex=amix_pbe0
IF (xcpot%is_name("hf")) a_ex=amix_hf
IF (xcpot%is_name("hse")) a_ex=amix_hse
IF (xcpot%is_name("vhse")) a_ex=amix_hse
END FUNCTION xcpot_get_exchange_weight
SUBROUTINE xcpot_get_vxc_start(xcpot,jspins,rh, vxc,vx, grad)
CLASS(t_xcpot_inbuild),INTENT(IN) :: xcpot
INTEGER, INTENT (IN) :: jspins
REAL,INTENT (IN) :: rh(:,:)
REAL, INTENT (OUT) :: vx (:,:)
REAL, INTENT (OUT) :: vxc(:,:)
TYPE(t_gradients), INTENT(INOUT), OPTIONAL :: grad
! there is no difference for inbuild case
call xcpot%get_vxc(jspins, rh, vxc, vx, grad)
END SUBROUTINE xcpot_get_vxc_start
SUBROUTINE xcpot_get_vxc(xcpot,jspins,rh, vxc,vx, grad)
!
USE m_xcxal, ONLY : vxcxal
USE m_xcwgn, ONLY : vxcwgn
USE m_xcbh, ONLY : vxcbh
USE m_xcvwn, ONLY : vxcvwn
USE m_xcpz, ONLY : vxcpz
USE m_vxcl91
USE m_vxcwb91
USE m_vxcpw91
USE m_vxcepbe
USE m_xcxal, ONLY : vxcxal
USE m_xcwgn, ONLY : vxcwgn
USE m_xcbh, ONLY : vxcbh
USE m_xcvwn, ONLY : vxcvwn
USE m_xcpz, ONLY : vxcpz
USE m_vxcl91
USE m_vxcwb91
USE m_vxcpw91
USE m_vxcepbe
IMPLICIT NONE
!c
!c---> running mode parameters
......@@ -182,7 +193,7 @@ CONTAINS
vx (:,:) = 0.0
vxc(:,:) = 0.0
ngrid=SIZE(rh,1)
IF (xcpot%is_gga()) THEN
IF (.NOT.PRESENT(grad)) CALL judft_error("Bug: You called get_vxc for a GGA potential without providing derivatives")
IF (xcpot%is_name("l91")) THEN ! local pw91
......@@ -205,7 +216,7 @@ CONTAINS
CALL vxcwgn(xcpot%data%krla,jspins, ngrid,ngrid,rh(:ngrid,:), vx(:ngrid,:),vxc(:ngrid,:))
ELSEIF (xcpot%is_name("mjw").OR.xcpot%is_name("bh")) THEN ! von Barth,Hedin correlation
CALL vxcbh(iofile,xcpot%data,jspins, ngrid,ngrid,rh(:ngrid,:), vx(:ngrid,:),vxc(:ngrid,:))
ELSEIF (xcpot%is_name("vwn")) THEN ! Vosko,Wilk,Nusair correlation
CALL vxcvwn(iofile,xcpot%data%krla,jspins, ngrid,ngrid,rh(:ngrid,:), vx(:ngrid,:),vxc(:ngrid,:))
ELSEIF (xcpot%is_name("pz")) THEN ! Perdew,Zunger correlation
......@@ -226,12 +237,12 @@ CONTAINS
!-----> hartree units
!
vx=hrtr_half*vx
vxc=hrtr_half*vxc
END SUBROUTINE xcpot_get_vxc
vxc=hrtr_half*vxc
END SUBROUTINE xcpot_get_vxc
!***********************************************************************
SUBROUTINE xcpot_get_exc(xcpot,jspins,rh, exc,grad)
SUBROUTINE xcpot_get_exc(xcpot,jspins,rh, exc,grad)
!***********************************************************************
USE m_xcxal, ONLY : excxal
USE m_xcwgn, ONLY : excwgn
......@@ -305,16 +316,13 @@ CONTAINS
ENDIF
!c-----> hartree units
exc= hrtr_half*exc
END SUBROUTINE xcpot_get_exc
LOGICAL FUNCTION xcpot_is_name(xcpot,name)
END SUBROUTINE xcpot_get_exc
LOGICAL FUNCTION xcpot_is_name(xcpot,name)
CLASS(t_xcpot_inbuild),INTENT(IN):: xcpot
CHARACTER(len=*),INTENT(IN) :: name
xcpot_is_name=(TRIM(xc_names(xcpot%icorr))==TRIM((name)))
END FUNCTION xcpot_is_name
END FUNCTION xcpot_is_name
END MODULE m_types_xcpot_inbuild
END MODULE m_types_xcpot_inbuild
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