Line data Source code
1 : MODULE m_types_selfen
2 :
3 : !------------------------------------------------------------------------
4 : !This type contains the array for the selfenergy from the impurity solver
5 : !We separate the individual elements because the number of energy points
6 : !can differ massively and would lead to wasted storage
7 : !------------------------------------------------------------------------
8 :
9 : USE m_constants
10 :
11 : IMPLICIT NONE
12 :
13 : PRIVATE
14 :
15 : TYPE t_selfen
16 :
17 : INTEGER :: l = -1
18 : REAL,ALLOCATABLE :: muMatch(:)
19 :
20 : COMPLEX, ALLOCATABLE :: data(:,:,:,:)
21 :
22 : CONTAINS
23 : PROCEDURE, PASS :: init => init_selfen
24 : PROCEDURE :: collect => collect_selfen
25 : PROCEDURE :: postProcess => postProcess_selfen
26 :
27 : END TYPE t_selfen
28 :
29 : PUBLIC t_selfen
30 :
31 : CONTAINS
32 :
33 0 : SUBROUTINE init_selfen(this,l,nz,jspins,l_fullMatch)
34 :
35 : CLASS(t_selfen), INTENT(INOUT) :: this
36 : INTEGER, INTENT(IN) :: l
37 : INTEGER, INTENT(IN) :: nz
38 : INTEGER, INTENT(IN) :: jspins
39 : LOGICAL, INTENT(IN) :: l_fullMatch
40 :
41 0 : this%l = l
42 0 : ALLOCATE(this%muMatch(MERGE(1,jspins,l_fullMatch)),source=0.0)
43 0 : ALLOCATE(this%data(2*(2*l+1),2*(2*l+1),nz,2),source = cmplx_0)
44 :
45 0 : END SUBROUTINE init_selfen
46 :
47 0 : SUBROUTINE collect_selfen(this,mpi_communicator)
48 :
49 : #ifdef CPP_MPI
50 : USE mpi
51 : #endif
52 :
53 : CLASS(t_selfen), INTENT(INOUT) :: this
54 : INTEGER, INTENT(IN) :: mpi_communicator
55 : #ifdef CPP_MPI
56 :
57 : INTEGER:: ierr,irank,n
58 0 : COMPLEX,ALLOCATABLE::ctmp(:)
59 : REAL, ALLOCATABLE :: rtmp(:)
60 :
61 0 : CALL MPI_COMM_RANK(mpi_communicator,irank,ierr)
62 :
63 0 : n = SIZE(this%muMatch)
64 0 : ALLOCATE(rtmp(n))
65 0 : CALL MPI_REDUCE(this%muMatch,rtmp,n,MPI_DOUBLE_PRECISION,MPI_SUM,0,mpi_communicator,ierr)
66 0 : IF(irank.EQ.0) this%muMatch = reshape(rtmp,[n])
67 0 : DEALLOCATE(rtmp)
68 :
69 0 : n = SIZE(this%data)
70 0 : ALLOCATE(ctmp(n))
71 0 : CALL MPI_REDUCE(this%data,ctmp,n,MPI_DOUBLE_COMPLEX,MPI_SUM,0,mpi_communicator,ierr)
72 0 : IF(irank.EQ.0) CALL zcopy(n,ctmp,1,this%data,1)
73 0 : DEALLOCATE(ctmp)
74 : #endif
75 :
76 0 : END SUBROUTINE collect_selfen
77 :
78 0 : SUBROUTINE postProcess_selfen(this,noco,nococonv,atomType,l,jspins,vmmp)
79 :
80 : USE m_types_noco
81 : USE m_types_nococonv
82 : USE m_rotMMPmat
83 :
84 : CLASS(t_selfen), INTENT(INOUT) :: this
85 : TYPE(t_noco), INTENT(IN) :: noco
86 : TYPE(t_nococonv),INTENT(IN) :: nococonv
87 : INTEGER, INTENT(IN) :: atomType,l
88 : INTEGER, INTENT(IN) :: jspins
89 : COMPLEX, INTENT(IN) :: vmmp(-lmaxU_const:,-lmaxU_const:,:)
90 :
91 : INTEGER :: i,j,iz,ipm,m,mp,ispin,ns
92 : COMPLEX,ALLOCATABLE :: swapMat(:,:)
93 0 : COMPLEX,ALLOCATABLE :: vmmp_local(:,:,:)
94 :
95 0 : ns = 2*this%l+1
96 :
97 0 : ALLOCATE(swapMat(2*ns,2*ns),source=cmplx_0)
98 0 : ALLOCATE(vmmp_local(-lmaxU_const:lmaxU_const,-lmaxU_const:lmaxU_const,SIZE(vmmp,3)),source=cmplx_0)
99 :
100 : !Transformation matrix is a Block matrix of form
101 : ! | 0 I |
102 : ! | I 0 |
103 : !to swap the order of the spins
104 0 : swapMat = 0.0
105 0 : DO i = 1, ns
106 0 : swapMat(i,ns+i) = 1.0
107 0 : swapMat(ns+i,i) = 1.0
108 : ENDDO
109 :
110 : !The DFT+U correction is in the global frame of real space
111 : !For the calculation of the impurity greens function we shift into the local frame
112 0 : IF(noco%l_noco) THEN
113 0 : vmmp_local = rotMMPmat(vmmp,0.0,-nococonv%beta(atomType),-nococonv%alph(atomType),l)
114 0 : ELSE IF(noco%l_soc) THEN
115 0 : vmmp_local = rotMMPmat(vmmp,0.0,-nococonv%theta,-nococonv%phi,l)
116 : ELSE
117 0 : vmmp_local = vmmp
118 : ENDIF
119 :
120 0 : DO ipm = 1, 2
121 0 : DO iz = 1, SIZE(this%data,3)
122 : !---------------------------------------------
123 : ! Convert the selfenergy to hartree
124 : !---------------------------------------------
125 0 : this%data(:,:,iz,ipm) = this%data(:,:,iz,ipm)/hartree_to_ev_const
126 : !---------------------------------------------
127 : ! The order of spins is reversed in the Solver (transformation matrix is symmetric)
128 : !---------------------------------------------
129 0 : this%data(:,:,iz,ipm) = matmul(this%data(:,:,iz,ipm),swapMat)
130 0 : this%data(:,:,iz,ipm) = matmul(swapMat,this%data(:,:,iz,ipm))
131 : !---------------------------------------------------------------------
132 : ! The DFT green's function also includes the previous DFT+U correction
133 : ! This is removed by substracting it from the selfenergy
134 : !---------------------------------------------------------------------
135 0 : DO i = 1, ns
136 0 : m = i-1-this%l
137 0 : DO j = 1, ns
138 0 : mp = j-1-this%l
139 0 : DO ispin = 1, SIZE(vmmp_local,3)
140 0 : IF(ispin < 3) THEN
141 : this%data(i+(ispin-1)*ns,j+(ispin-1)*ns,iz,ipm) = this%data(i+(ispin-1)*ns,j+(ispin-1)*ns,iz,ipm) &
142 0 : - vmmp_local(m,mp,ispin)/(3.0-jspins)
143 0 : IF(jspins.EQ.1) this%data(i+ns,j+ns,iz,ipm) = this%data(i+ns,j+ns,iz,ipm) - vmmp_local(-m,-mp,ispin)/(3.0-jspins)
144 : ELSE
145 : !----------------------------------------------------------------------------
146 : ! The offdiagonal elements only have to be removed if they are actually added
147 : ! to the hamiltonian (so noco%l_mperp and any(noco%l_unrestrictMT))
148 : !----------------------------------------------------------------------------
149 0 : this%data(i+ns,j,iz,ipm) = this%data(i+ns,j,iz,ipm) - vmmp_local(m,mp,ispin)
150 0 : this%data(i,j+ns,iz,ipm) = this%data(i,j+ns,iz,ipm) - conjg(vmmp_local(mp,m,ispin))
151 : ENDIF
152 : ENDDO
153 : ENDDO
154 : ENDDO
155 : ENDDO
156 : ENDDO
157 0 : END SUBROUTINE postProcess_selfen
158 :
159 0 : END MODULE m_types_selfen
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