Line data Source code
1 : !--------------------------------------------------------------------------------
2 : ! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
3 : ! This file is part of FLEUR and available as free software under the conditions
4 : ! of the MIT license as expressed in the LICENSE file in more detail.
5 : !--------------------------------------------------------------------------------
6 :
7 : MODULE m_vmix
8 : !
9 : ! mix the old and new density matrix for the lda+U method
10 : ! gb.2001
11 : ! --------------------------------------------------------
12 : ! Extension to multiple U per atom type by G.M. 2017
13 : USE m_juDFT
14 : USE m_types
15 : USE m_constants
16 : USE m_xmlOutput
17 :
18 : IMPLICIT NONE
19 :
20 : CONTAINS
21 :
22 0 : SUBROUTINE v_mix(input,atoms,noco,nIJ_llp_mmp_in,nIJ_llp_mmp_out)
23 :
24 : TYPE(t_input),INTENT(IN) :: input
25 : TYPE(t_atoms),INTENT(IN) :: atoms
26 : TYPE(t_noco), INTENT(IN) :: noco
27 : COMPLEX, INTENT(IN) :: nIJ_llp_mmp_out(-lmaxU_const:,-lmaxU_const:,:,:)
28 : COMPLEX, INTENT(INOUT) :: nIJ_llp_mmp_in (-lmaxU_const:,-lmaxU_const:,:,:)
29 :
30 :
31 : INTEGER :: jsp, i_pair, i_v, latom1, latom2, matom1, matom2, natom2
32 : ! REAL :: alpha,spinf,gam,del,uParam,jParam
33 0 : REAL :: dist(SIZE(nIJ_llp_mmp_in,4))
34 :
35 : CHARACTER(LEN=20) :: attributes(6)
36 : ! COMPLEX,ALLOCATABLE :: nIJ_llp_mmp(:,:,:,:)
37 :
38 : !
39 : ! check for possible rotation of n_mmp
40 : !
41 : !zero=0.0
42 : !CALL nmat_rot(zero,-atoms%lda_u%theta,-atoms%lda_u%phi,3,atoms%n_u,input%jspins,atoms%lda_u%l,n_mmp_out)
43 :
44 : ! Write out n_mmp_out to out.xml file
45 0 : CALL openXMLElementNoAttributes('ldaVDensityMatrix')
46 : ! DO jsp = 1, SIZE(n_mmp_out,4)
47 : ! DO i_u = 1, atoms%n_u
48 : ! l = atoms%lda_u(i_u)%l
49 : ! itype = atoms%lda_u(i_u)%atomType
50 : ! uParam = atoms%lda_u(i_u)%u
51 : ! jParam = atoms%lda_u(i_u)%j
52 : ! attributes = ''
53 : ! WRITE(attributes(1),'(i0)') jsp
54 : ! WRITE(attributes(2),'(i0)') itype
55 : ! WRITE(attributes(3),'(i0)') i_u
56 : ! WRITE(attributes(4),'(i0)') l
57 : ! WRITE(attributes(5),'(f15.8)') uParam
58 : ! WRITE(attributes(6),'(f15.8)') jParam
59 : ! CALL writeXMLElementMatrixPoly('densityMatrixFor',&
60 : ! (/'spin ','atomType','uIndex ','l ','U ','J '/),&
61 : ! attributes,n_mmp_out(-l:l,-l:l,i_u,jsp))
62 : ! END DO
63 : ! END DO
64 0 : CALL closeXMLElement('ldaVDensityMatrix')
65 :
66 : ! exit subroutine if density matrix does not exist
67 0 : IF(.NOT.ANY(ABS(nIJ_llp_mmp_in(:,:,:,:)).GT.1e-12)) RETURN
68 :
69 : !Calculate distance
70 0 : dist = 0.0
71 0 : DO jsp = 1, SIZE(nIJ_llp_mmp_in,4)
72 0 : i_pair=0 !counts number of pairs
73 0 : DO i_v = 1, atoms%n_v !loop over pairs which are corrected by U+V
74 0 : latom1 = atoms%lda_v(i_v)%thisAtomL
75 0 : Do natom2 = 1, atoms%lda_v(i_v)%numOtherAtoms
76 0 : i_pair = i_pair + 1
77 0 : latom2 = atoms%lda_v(i_v)%otherAtomL
78 0 : Do matom1 = -latom1, latom1
79 0 : Do matom2 = -latom2, latom2
80 0 : dist(jsp) = dist(jsp) + ABS(nIJ_llp_mmp_out(matom1,matom2,i_pair,jsp) - nIJ_llp_mmp_in(matom1,matom2,i_pair,jsp))
81 : END DO
82 : END DO
83 : END DO
84 : END DO
85 : END DO
86 :
87 : !Write to outfile
88 0 : IF(input%jspins.EQ.1) THEN
89 0 : WRITE (oUnit,'(a,f12.6)') 'nIJ_llp_mmp distance =',dist(1)
90 : ELSE
91 0 : DO jsp = 1, SIZE(nIJ_llp_mmp_in,4)
92 : ! if (jsp > 2 .and. .not.any(noco%l_spinoffd_ldau)) cycle
93 0 : WRITE (oUnit,'(a,i1,a,f12.6)') 'nIJ_llp_mmp distance spin ',jsp,' =',dist(jsp)
94 : ENDDO
95 : ENDIF
96 :
97 : IF (.FALSE.) THEN !(input%ldauLinMix) THEN
98 :
99 : ! mix here straight with given mixing factors
100 : ! ALLOCATE (n_mmp(-lmaxU_const:lmaxU_const,-lmaxU_const:lmaxU_const,SIZE(n_mmp_in,dim=3),SIZE(n_mmp_in,dim=4)))
101 : ! n_mmp = cmplx_0
102 :
103 : ! alpha = input%ldauMixParam
104 : ! spinf = input%ldauSpinf
105 :
106 : ! IF (input%jspins.EQ.1) THEN
107 : ! DO i_u = 1, atoms%n_u
108 : ! DO m = -lmaxU_const,lmaxU_const
109 : ! DO mp = -lmaxU_const,lmaxU_const
110 :
111 : ! n_mmp(m,mp,i_u,1) = alpha * n_mmp_out(m,mp,i_u,1) + &
112 : ! (1.0-alpha) * n_mmp_in (m,mp,i_u,1)
113 :
114 : ! END DO
115 : ! END DO
116 : ! END DO
117 : ! ELSE
118 : ! gam = 0.5 * alpha * (1.0 + spinf)
119 : ! del = 0.5 * alpha * (1.0 - spinf)
120 : ! DO i_u = 1,atoms%n_u
121 : ! DO m = -lmaxU_const,lmaxU_const
122 : ! DO mp = -lmaxU_const,lmaxU_const
123 :
124 : ! n_mmp(m,mp,i_u,1) = gam * n_mmp_out(m,mp,i_u,1) + &
125 : ! (1.0-gam) * n_mmp_in (m,mp,i_u,1) - &
126 : ! del * n_mmp_out(m,mp,i_u,2) + &
127 : ! del * n_mmp_in (m,mp,i_u,2)
128 :
129 : ! n_mmp(m,mp,i_u,2) = gam * n_mmp_out(m,mp,i_u,2) + &
130 : ! (1.0-gam) * n_mmp_in (m,mp,i_u,2) - &
131 : ! del * n_mmp_out(m,mp,i_u,1) + &
132 : ! del * n_mmp_in (m,mp,i_u,1)
133 : ! IF(noco%l_mperp) THEN
134 : ! n_mmp(m,mp,i_u,3) = alpha * n_mmp_out(m,mp,i_u,3) + &
135 : ! (1.0-alpha) * n_mmp_in (m,mp,i_u,3)
136 : ! ENDIF
137 :
138 : ! END DO
139 : ! END DO
140 : ! END DO
141 :
142 : ! ENDIF
143 : ! n_mmp_in = n_mmp
144 : ! DEALLOCATE(n_mmp)
145 : ENDIF
146 :
147 0 : CALL openXMLElementNoAttributes('ldaVDensityMatrixConvergence')
148 : ! DO jsp = 1, SIZE(dist)
149 : ! if (jsp > 2 .and. .not.any(noco%l_spinoffd_ldau)) cycle
150 : ! attributes = ''
151 : ! WRITE(attributes(1),'(i0)') jsp
152 : ! WRITE(attributes(2),'(f13.6)') dist(jsp)
153 : ! CALL writeXMLElementForm('distance',['spin ','distance'],attributes(:2),reshape([4,8,1,13],[2,2]))
154 : ! ENDDO
155 0 : CALL closeXMLElement('ldaVDensityMatrixConvergence')
156 :
157 : END SUBROUTINE v_mix
158 : END MODULE m_vmix
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