types_xcpot.F90 5.12 KB
Newer Older
1 2 3 4 5
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
Daniel Wortmann's avatar
Daniel Wortmann committed
6 7 8 9 10 11 12 13
!> This module defines two data-types used in the calculation of xc-potentials
!! a) the abstract t_xcpot which should be overwritten for actual implementations
!! b) the t_gradients that collects the gradients needed in GGAs
!!
!! Currently t_xcpot_inbuild implements the XC-pots directly build into FLEUR
!! and t_xcpot_libxc provides and interface to libxc.
!! In addition to overloading the t_xcpot datatype also mpi_bc_xcpot must be adjusted
!! for additional implementations.
Daniel Wortmann's avatar
Daniel Wortmann committed
14
MODULE m_types_xcpot
Matthias Redies's avatar
Matthias Redies committed
15 16 17 18 19 20
   IMPLICIT NONE
   PRIVATE
   PUBLIC :: t_xcpot,t_gradients

   TYPE,ABSTRACT :: t_xcpot
      REAL :: gmaxxc
Daniel Wortmann's avatar
Daniel Wortmann committed
21
   CONTAINS
Matthias Redies's avatar
Matthias Redies committed
22 23
      PROCEDURE        :: vxc_is_LDA=>xcpot_vxc_is_LDA
      PROCEDURE        :: exc_is_LDA=>xcpot_exc_is_LDA
24 25 26
      PROCEDURE        :: vxc_is_gga=>xcpot_vxc_is_gga
      PROCEDURE        :: exc_is_gga=>xcpot_exc_is_gga
      PROCEDURE        :: exc_is_MetaGGA=>xcpot_exc_is_MetaGGA
Matthias Redies's avatar
Matthias Redies committed
27 28 29 30 31 32 33
      PROCEDURE        :: needs_grad=>xcpot_needs_grad
      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
      PROCEDURE,NOPASS :: alloc_gradients=>xcpot_alloc_gradients
   END TYPE t_xcpot
Daniel Wortmann's avatar
Daniel Wortmann committed
34

Matthias Redies's avatar
Matthias Redies committed
35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50
   TYPE t_gradients
      !Naming convention:
      !t,u,d as last letter for total,up,down
      !agr for absolute value of gradient
      !g2r for laplacien of gradient
      !+??
      REAL,ALLOCATABLE :: agrt(:),agru(:),agrd(:)
      REAL,ALLOCATABLE :: g2ru(:),g2rd(:),gggrt(:)
      REAL,ALLOCATABLE :: gggru(:),gzgr(:),g2rt(:)
      REAL,ALLOCATABLE :: gggrd(:),grgru(:),grgrd(:)
      !These are the contracted Gradients used in libxc
      REAL,ALLOCATABLE :: sigma(:,:)
      REAL,ALLOCATABLE :: vsigma(:,:)
      REAL,ALLOCATABLE :: gr(:,:,:)
      REAL,ALLOCATABLE :: laplace(:,:)
   END TYPE t_gradients
Daniel Wortmann's avatar
Daniel Wortmann committed
51

52
CONTAINS
Matthias Redies's avatar
Matthias Redies committed
53 54 55 56 57 58 59 60 61 62 63 64 65 66
   ! LDA
   LOGICAL FUNCTION xcpot_vxc_is_LDA(xcpot)
      IMPLICIT NONE
      CLASS(t_xcpot),INTENT(IN):: xcpot
      xcpot_vxc_is_LDA=.false.
   END FUNCTION xcpot_vxc_is_LDA

   LOGICAL FUNCTION xcpot_exc_is_LDA(xcpot)
      IMPLICIT NONE
      CLASS(t_xcpot),INTENT(IN):: xcpot
      xcpot_exc_is_LDA=.false.
   END FUNCTION xcpot_exc_is_LDA

   ! GGA
67
   LOGICAL FUNCTION xcpot_vxc_is_gga(xcpot)
Matthias Redies's avatar
Matthias Redies committed
68 69
      IMPLICIT NONE
      CLASS(t_xcpot),INTENT(IN):: xcpot
70 71
      xcpot_vxc_is_gga=.false.
   END FUNCTION xcpot_vxc_is_gga
Matthias Redies's avatar
Matthias Redies committed
72

73
   LOGICAL FUNCTION xcpot_exc_is_gga(xcpot)
Matthias Redies's avatar
Matthias Redies committed
74 75
      IMPLICIT NONE
      CLASS(t_xcpot),INTENT(IN):: xcpot
76 77 78 79 80 81 82 83
      xcpot_exc_is_gga=.false.
   END FUNCTION xcpot_exc_is_gga

   LOGICAL FUNCTION xcpot_exc_is_MetaGGA(xcpot)
      IMPLICIT NONE
      CLASS(t_xcpot),INTENT(IN):: xcpot
      xcpot_exc_is_MetaGGA=.false.
   END FUNCTION xcpot_exc_is_MetaGGA
Daniel Wortmann's avatar
Daniel Wortmann committed
84

Matthias Redies's avatar
Matthias Redies committed
85 86 87
   LOGICAL FUNCTION xcpot_needs_grad(xcpot)
      IMPLICIT NONE
      CLASS(t_xcpot),INTENT(IN):: xcpot
Matthias Redies's avatar
Matthias Redies committed
88

89
      xcpot_needs_grad= xcpot%vxc_is_gga()
Matthias Redies's avatar
Matthias Redies committed
90
   END FUNCTION xcpot_needs_grad
91

Matthias Redies's avatar
Matthias Redies committed
92 93 94 95 96
   LOGICAL FUNCTION xcpot_is_hybrid(xcpot)
      IMPLICIT NONE
      CLASS(t_xcpot),INTENT(IN):: xcpot
      xcpot_is_hybrid=.FALSE.
   END FUNCTION xcpot_is_hybrid
97

Matthias Redies's avatar
Matthias Redies committed
98 99 100 101 102 103 104
   FUNCTION xcpot_get_exchange_weight(xcpot) RESULT(a_ex)
      USE m_judft
      IMPLICIT NONE
      CLASS(t_xcpot),INTENT(IN):: xcpot
      REAL:: a_ex
      a_ex=-1
   END FUNCTION xcpot_get_exchange_weight
105

Matthias Redies's avatar
Matthias Redies committed
106 107 108 109 110 111 112 113 114
   SUBROUTINE xcpot_get_vxc(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
115

Matthias Redies's avatar
Matthias Redies committed
116 117 118 119 120 121 122 123 124
   SUBROUTINE xcpot_get_exc(xcpot,jspins,rh,exc,grad)
      CLASS(t_xcpot),INTENT(IN) :: xcpot
      INTEGER, INTENT (IN)     :: jspins
      !--> charge density
      REAL,INTENT (IN)         :: rh(:,:)
      !---> xc energy density
      REAL, INTENT (OUT)       :: exc (:)
      TYPE(t_gradients),OPTIONAL,INTENT(IN)::grad
   END SUBROUTINE xcpot_get_exc
125

Matthias Redies's avatar
Matthias Redies committed
126 127 128
   SUBROUTINE xcpot_alloc_gradients(ngrid,jspins,grad)
      INTEGER, INTENT (IN)         :: jspins,ngrid
      TYPE(t_gradients),INTENT(INOUT):: grad
129

Matthias Redies's avatar
Matthias Redies committed
130 131 132 133 134 135 136 137 138 139 140 141
      IF (allocated(grad%agrt)) THEN
         DEALLOCATE(grad%agrt,grad%agru,grad%agrd)
         DEALLOCATE(grad%g2ru,grad%g2rd,grad%gggrt)
         DEALLOCATE(grad%gggru,grad%gzgr,grad%g2rt)
         DEALLOCATE(grad%gggrd,grad%grgru,grad%grgrd)
      ENDIF
      !For the in-build xc-pots
      ALLOCATE(grad%agrt(ngrid),grad%agru(ngrid),grad%agrd(ngrid))
      ALLOCATE(grad%g2ru(ngrid),grad%g2rd(ngrid),grad%gggrt(ngrid))
      ALLOCATE(grad%gggru(ngrid),grad%gzgr(ngrid),grad%g2rt(ngrid))
      ALLOCATE(grad%gggrd(ngrid),grad%grgru(ngrid),grad%grgrd(ngrid))
   END SUBROUTINE xcpot_alloc_gradients
142

Daniel Wortmann's avatar
Daniel Wortmann committed
143
END MODULE m_types_xcpot