metagga.F90 8.36 KB
Newer Older
Matthias Redies's avatar
Matthias Redies committed
1 2 3 4 5
!--------------------------------------------------------------------------------
! Copyright (c) 2018 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.
!--------------------------------------------------------------------------------
6
MODULE m_metagga
7
    PUBLIC  :: calc_EnergyDen
8
    PRIVATE :: calc_EnergyDen_auxillary_weights, subtract_RS, multiply_RS
Matthias Redies's avatar
Matthias Redies committed
9

10 11 12 13 14

    type t_RS_potden
       REAL, ALLOCATABLE :: is(:,:), mt(:,:)
    end type t_RS_potden

15 16 17
    INTERFACE OPERATOR (-)
        PROCEDURE subtract_RS
    END INTERFACE OPERATOR (-)
Matthias Redies's avatar
Matthias Redies committed
18

19 20 21 22
    INTERFACE OPERATOR (*)
        PROCEDURE multiply_RS
END INTERFACE OPERATOR (*)
CONTAINS
23
    SUBROUTINE calc_kinEnergyDen(EnergyDen_rs, vTot_rs, den_rs, kinEnergyDen_rs)
Matthias Redies's avatar
Matthias Redies committed
24
#ifdef CPP_LIBXC 
25
        IMPLICIT NONE
26 27
        REAL, INTENT(in)                 :: den_RS(:,:), EnergyDen_RS(:,:), vTot_RS(:,:)
        REAL, INTENT(inout), allocatable :: kinEnergyDen_rs(:,:)
28

29
        !implicit allocation
Matthias Redies's avatar
Matthias Redies committed
30
        kinEnergyDen_rs = EnergyDen_RS - vTot_RS * den_RS
Matthias Redies's avatar
Matthias Redies committed
31
#else
32 33
        USE m_juDFT_stop
        CALL juDFT_error("MetaGGA require LibXC",hint="compile Fleur with LibXC (e.g. by giving '-external libxc' to ./configure")
Matthias Redies's avatar
Matthias Redies committed
34
#endif
35
    END SUBROUTINE calc_kinEnergyDen
Matthias Redies's avatar
Matthias Redies committed
36

37 38
    SUBROUTINE calc_EnergyDen(eig_id, mpi, kpts, noco, input, banddos, cell, atoms, enpara, stars, &
                              vacuum, DIMENSION, sphhar, sym, vTot, oneD, results, EnergyDen)
Matthias Redies's avatar
Matthias Redies committed
39 40 41 42 43 44
        ! calculates the energy density
        ! EnergyDen = \sum_i n_i(r) \varepsilon_i
        ! where n_i(r) is the one-particle density
        ! and \varepsilon_i are the eigenenergies
         
        
45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75
        USE m_types_setup
        USE m_types_potden
        USE m_types_kpts
        USE m_types_mpi
        USE m_types_enpara
        USE m_types_misc
        USE m_types_regionCharges
        USE m_types_dos
        USE m_types_cdnval
        USE m_cdnval

        IMPLICIT NONE

        INTEGER,           INTENT(in)           :: eig_id
        TYPE(t_mpi),       INTENT(in)           :: mpi
        TYPE(t_kpts),      INTENT(in)           :: kpts
        TYPE(t_noco),      INTENT(in)           :: noco
        TYPE(t_input),     INTENT(in)           :: input
        TYPE(t_banddos),   INTENT(in)           :: banddos
        TYPE(t_cell),      INTENT(in)           :: cell
        TYPE(t_atoms),     INTENT(in)           :: atoms 
        TYPE(t_enpara),    INTENT(in)           :: enpara
        TYPE(t_stars),     INTENT(in)           :: stars 
        TYPE(t_vacuum),    INTENT(in)           :: vacuum 
        TYPE(t_dimension), INTENT(in)           :: DIMENSION
        TYPE(t_sphhar),    INTENT(in)           :: sphhar 
        TYPE(t_sym),       INTENT(in)           :: sym 
        TYPE(t_potden),    INTENT(in)           :: vTot
        TYPE(t_oneD),      INTENT(in)           :: oneD
        TYPE(t_results),   INTENT(in)           :: results
        TYPE(t_potden),    INTENT(inout)        :: EnergyDen
Matthias Redies's avatar
Matthias Redies committed
76 77 78


        ! local
79
        INTEGER                         :: jspin
Matthias Redies's avatar
Matthias Redies committed
80
 
81 82 83 84 85 86 87 88 89 90
        TYPE(t_regionCharges)           :: regCharges
        TYPE(t_dos)                     :: dos
        TYPE(t_moments)                 :: moments
        TYPE(t_results)                 :: tmp_results
        TYPE(t_cdnvalJob)               :: cdnvalJob
        TYPE(t_potden)                  :: aux_den, real_den

        CALL regCharges%init(input, atoms)
        CALL dos%init(input,        atoms, DIMENSION, kpts, vacuum)
        CALL moments%init(input,    atoms)
Matthias Redies's avatar
Matthias Redies committed
91 92
        tmp_results = results

93 94
        DO jspin = 1,input%jspins
            CALL cdnvalJob%init(mpi,input,kpts,noco,results,jspin)
Matthias Redies's avatar
Matthias Redies committed
95 96

            ! replace brillouin weights with auxillary weights
97
            CALL calc_EnergyDen_auxillary_weights(eig_id, kpts, jspin, cdnvalJob%weights)
Matthias Redies's avatar
Matthias Redies committed
98

99 100
            CALL cdnval(eig_id, mpi, kpts, jspin, noco, input, banddos, cell, atoms, &
                        enpara, stars, vacuum, DIMENSION, sphhar, sym, vTot, oneD, cdnvalJob, &
101
                        EnergyDen, regCharges, dos, tmp_results, moments)
102
        ENDDO
Matthias Redies's avatar
Matthias Redies committed
103

104
    END SUBROUTINE calc_EnergyDen
Matthias Redies's avatar
Matthias Redies committed
105

106 107 108 109
    SUBROUTINE calc_EnergyDen_auxillary_weights(eig_id, kpts, jspin, f_ik)
        USE m_types_kpts
        USE m_eig66_io
        IMPLICIT NONE
Matthias Redies's avatar
Matthias Redies committed
110 111 112 113 114 115 116
        ! calculates new (auxillary-)weights as
        ! f_iks = w_iks * E_iks
        !, where  f_iks are the new (auxillary-)weights
        ! w_iks are the weights used in brillouin zone integration
        ! E_iks are the eigen energies


117 118 119 120
        INTEGER,      INTENT(in)        :: eig_id
        INTEGER,      INTENT(in)        :: jspin
        TYPE(t_kpts), INTENT(in)        :: kpts
        REAL,         INTENT(inout)     :: f_ik(:,:) ! f_ik(band_idx, kpt_idx)
Matthias Redies's avatar
Matthias Redies committed
121 122

        ! local vars
123 124
        REAL                       :: w_i(SIZE(f_ik,dim=1)), e_i(SIZE(f_ik,dim=1))
        INTEGER                    :: ikpt
Matthias Redies's avatar
Matthias Redies committed
125

126 127
        DO ikpt = 1,kpts%nkpt
            CALL read_eig(eig_id,ikpt,jspin, eig=e_i, w_iks=w_i)
Matthias Redies's avatar
Matthias Redies committed
128 129

            f_ik(:,ikpt) = e_i * w_i
130 131 132
        ENDDO
    END SUBROUTINE calc_EnergyDen_auxillary_weights

133 134 135 136 137 138 139 140
    !SUBROUTINE transform_to_grid(input, noco, sym, stars, cell, den, atoms, sphhar, EnergyDen, vTot, den_RS, EnergyDen_RS, vTot_RS)
        !USE m_types_potden
        !USE m_types_setup
        !USE m_types_xcpot_libxc
        !USE m_types_xcpot
        !USE m_juDFT_stop
        !USE m_pw_tofrom_grid
        !USE m_mt_tofrom_grid
141

142
        !IMPLICIT NONE 
Matthias Redies's avatar
Matthias Redies committed
143
        
144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190
        !TYPE(t_potden),    INTENT(in)        :: den, EnergyDen, vTot 
        !TYPE(t_input),     INTENT(in)        :: input
        !TYPE(t_noco),      INTENT(in)        :: noco
        !TYPE(t_sym),       INTENT(in)        :: sym
        !TYPE(t_stars),     INTENT(in)        :: stars
        !TYPE(t_cell),      INTENT(in)        :: cell
        !TYPE(t_atoms),     INTENT(in)        :: atoms
        !TYPE(t_sphhar),    INTENT(in)        :: sphhar
        !REAL(:,:), INTENT(out)               :: den_RS, EnergyDen_RS, vTot_RS ! could be changed to a real-space type

        !!local vars
        !TYPE(t_xcpot_libxc) ::aux_xcpot
        !TYPE(t_gradients)   :: tmp_grad
        !INTEGER, PARAMETER  :: id_corr = 9, id_exch = 1
        !INTEGER             :: nsp, n



        !!make some auxillary xcpot, that is not a GGA (we don't need gradients)
        !CALL aux_xcpot%init(input%jspins, id_exch, id_corr, id_exch, id_corr)
        !IF(aux_xcpot%vxc_is_gga()) CALL juDFT_error("aux_xcpot must not be GGA", &
                                                !hint="choose id_corr and id_exch correctly")

        !! interstitial part
        !CALL init_pw_grid(aux_xcpot,stars,sym,cell)

        !CALL pw_to_grid(aux_xcpot, input%jspins, noco%l_noco, stars, cell, den%pw,       tmp_grad, den_RS%is)
        !CALL pw_to_grid(aux_xcpot, input%jspins, noco%l_noco, stars, cell, EnergyDen%pw, tmp_grad, EnergyDen_RS%is)
        !CALL pw_to_grid(aux_xcpot, input%jspins, noco%l_noco, stars, cell, vTot%pw,      tmp_grad, vTot_RS%is)

        !CALL finish_pw_grid()

        !! muffin tins
        !nsp=(atoms%lmaxd+1+MOD(atoms%lmaxd+1,2))*(2*atoms%lmaxd+1)
        !CALL init_mt_grid(nsp,input%jspins,atoms,sphhar,aux_xcpot,sym)

        !DO n = 1,atoms%ntype
            !CALL mt_to_grid(aux_xcpot, input%jspins, atoms,    sphhar, den%mt(:,0:,n,:), &
                            !nsp,       n,            tmp_grad, den_RS%mt)
            !CALL mt_to_grid(aux_xcpot, input%jspins, atoms,    sphhar, EnergyDen%mt(:,0:,n,:), &
                            !nsp,       n,            tmp_grad, EnergyDen_RS%mt)
            !CALL mt_to_grid(aux_xcpot, input%jspins, atoms,    sphhar, vTot%mt(:,0:,n,:), &
                            !nsp,       n,            tmp_grad, vTot_RS%mt)
        !ENDDO

        !CALL finish_mt_grid()
    !END SUBROUTINE transform_to_grid
Matthias Redies's avatar
Matthias Redies committed
191

192
    FUNCTION subtract_RS(rs1, rs2) RESULT(rs_out)
193
       USE m_types_xcpot
194
        IMPLICIT NONE
Matthias Redies's avatar
Matthias Redies committed
195

196 197
        TYPE(t_RS_potden), INTENT(in)  :: rs1, rs2
        TYPE(t_RS_potden)              :: rs_out
Matthias Redies's avatar
Matthias Redies committed
198 199

        rs_out%is = rs1%is - rs2%is 
200
        rs_out%mt = rs1%mt - rs2%mt
201
    END FUNCTION subtract_RS 
Matthias Redies's avatar
Matthias Redies committed
202

203
    FUNCTION multiply_RS(rs1, rs2) RESULT(rs_out)
204
       USE m_types_xcpot
205
        IMPLICIT NONE
Matthias Redies's avatar
Matthias Redies committed
206
        
207 208
        TYPE(t_RS_potden), INTENT(in)  :: rs1, rs2
        TYPE(t_RS_potden)              :: rs_out
Matthias Redies's avatar
Matthias Redies committed
209

210 211
        rs_out%is = rs1%is * rs2%is
        rs_out%mt = rs1%mt * rs2%mt
212
    END FUNCTION multiply_RS
Matthias Redies's avatar
Matthias Redies committed
213

214
END MODULE m_metagga