Line data Source code
1 : !--------------------------------------------------------------------------------
2 : ! Copyright (c) 2022 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_magmoments
8 : implicit none
9 : private
10 : public:: spinMoments,orbMoments
11 : !! Module to encapsulate routines to calculate and output the spin- and orbital Moments
12 : contains
13 196 : SUBROUTINE spinMoments(input,atoms,noco,nococonv,moments,den)
14 : !! Calculate and output the spin moments
15 : !! Either the moments have to be given as calculated in cdnval (moments-argument)
16 : !! or the moments are calculated from the density
17 : USE m_types
18 : USE m_constants
19 : USE m_xmlOutput
20 : USE m_intgr, ONLY : intgr3
21 : TYPE(t_input), INTENT(IN) :: input
22 : TYPE(t_atoms), INTENT(IN) :: atoms
23 : TYPE(t_noco), INTENT(IN) :: noco
24 : TYPE(t_nococonv), INTENT(IN) :: nococonv
25 : TYPE(t_moments),INTENT(IN),OPTIONAL :: moments
26 : TYPE(t_potden),INTENT(IN),OPTIONAL :: den
27 :
28 : INTEGER :: iType
29 : REAL :: up,down,local_m(0:3),global_m(0:3),off1,off2
30 : COMPLEX :: off_diag
31 : LOGICAL :: l_offdiag
32 :
33 196 : if (input%jspins==1) return ! No spin-pol calculation!
34 196 : if (.not.present(moments).and..not.present(den)) return !No data provided
35 196 : if (present(moments)) call priv_print_spin_density_at_nucleus(input,atoms,moments)
36 :
37 :
38 : !Header of output
39 196 : write(ounit,*)
40 196 : write(oUnit,'(a,19x,a,19x,a,19x,a)') "Spin Magn. mom. |","Global Frame"," | ","Local Frame"
41 196 : write(oUnit,*) "------------------------------------------------------------------------------------------------------------------------"
42 196 : IF(.NOT.(noco%l_noco.or.noco%l_soc)) THEN
43 84 : write(oUnit,'(a,5x,a,2(" | ",5(a,5x)))') "Atom "," m ","mx ","my ","mz ","alpha","beta ","mx ","my ","mz ","alpha","beta "
44 : ELSE
45 112 : write(oUnit,'(a,5x,a,2(" | ",5(a,5x)))') "Atom ","|m| ","mx ","my ","mz ","alpha","beta ","mx ","my ","mz ","alpha","beta "
46 : END IF
47 588 : CALL openXMLElement('magneticMomentsInMTSpheres',(/'units'/),(/'muBohr'/))
48 :
49 :
50 524 : DO iType = 1, atoms%ntype
51 : !Collect the data
52 328 : if (present(moments)) THEN
53 0 : up=moments%chmom(iType,1)
54 0 : down=moments%chmom(iType,2)
55 328 : elseif(present(den)) THEN
56 328 : CALL intgr3(den%mt(:,0,iType,1),atoms%rmsh(:,iType),atoms%dx(iType),atoms%jri(iType),up)
57 328 : CALL intgr3(den%mt(:,0,iType,2),atoms%rmsh(:,iType),atoms%dx(iType),atoms%jri(iType),down)
58 328 : up=up*sfp_const;down=down*sfp_const
59 : endif
60 328 : off_diag=0.0
61 328 : l_offdiag=.false.
62 328 : if (present(moments).and.noco%l_mperp) THEN
63 0 : off_diag=moments%qa21(itype)
64 0 : l_offdiag=.true.
65 328 : elseif (present(den)) THEN
66 328 : if (size(den%mt,4)==4) THEN
67 37 : CALL intgr3(den%mt(:,0,iType,3),atoms%rmsh(:,iType),atoms%dx(iType),atoms%jri(iType),off1)
68 37 : CALL intgr3(den%mt(:,0,iType,4),atoms%rmsh(:,iType),atoms%dx(iType),atoms%jri(iType),off2)
69 37 : off_diag=cmplx(off1,off2)*sfp_const
70 37 : l_offdiag=.true.
71 : endif
72 : endif
73 : !Determine local vector and angles
74 328 : local_m=nococonv%denmat_to_mag(up,down,off_diag)
75 : !Rotate to global frame
76 328 : if (noco%l_noco) then
77 150 : call nococonv%rotdenmat(itype, up, down, off_diag, toGlobal=.true.)
78 : else
79 178 : call nococonv%rotdenmat(nococonv%phi,nococonv%theta,up, down, off_diag, toGlobal=.true.)
80 : endif
81 328 : global_m=nococonv%denmat_to_mag(up,down,off_diag)
82 :
83 524 : call priv_print_mt_moment(itype,noco%l_noco,l_offdiag,noco%l_soc,local_m(1:3),global_m(1:3),"smm")
84 : enddo
85 :
86 196 : CALL closeXMLElement('magneticMomentsInMTSpheres')
87 196 : write(oUnit,*) "------------------------------------------------------------------------------------------------------------------------"
88 196 : write(oUnit,*)
89 196 : if (noco%l_soc) write(ounit,*) "SOC calculation: Global frame aligned to lattice"
90 :
91 : END SUBROUTINE
92 :
93 196 : SUBROUTINE orbMoments(input,atoms,noco,nococonv,moments)
94 : !! Calculate and output the orbital moments
95 : !! Either the moments have to be given as calculated in cdnval (moments-argument)
96 : !! or the moments are calculated from the density
97 : USE m_types
98 : USE m_constants
99 : USE m_xmlOutput
100 :
101 : USE m_intgr, ONLY : intgr3
102 : TYPE(t_input), INTENT(IN) :: input
103 : TYPE(t_atoms), INTENT(IN) :: atoms
104 : TYPE(t_noco), INTENT(IN) :: noco
105 : TYPE(t_nococonv), INTENT(IN) :: nococonv
106 : TYPE(t_moments),INTENT(IN) :: moments
107 :
108 : INTEGER :: iType
109 : REAL :: local_m(0:3),global_m(3),theta,phi
110 196 : if (input%jspins==1) return ! No spin-pol calculation!
111 :
112 :
113 : !Header of output
114 196 : write(ounit,*)
115 196 : write(oUnit,'(a,19x,a,19x,a,19x,a)') "Orbital moments |","Global Frame"," | ","Local Frame"
116 196 : write(oUnit,*) "------------------------------------------------------------------------------------------------------------------------"
117 196 : write(oUnit,'(a,5x,a,2(" | ",5(a,5x)))') "Atom ","|m| ","mx ","my ","mz ","alpha","beta ","mx ","my ","mz ","alpha","beta "
118 :
119 588 : CALL openXMLElement('orbitalMomentsInMTSpheres',(/'units'/),(/'muBohr'/))
120 :
121 :
122 524 : DO iType = 1, atoms%ntype
123 : !Collect the data
124 1312 : global_m(:)=moments%clmom(:,iType,1)+moments%clmom(:,iType,2)
125 328 : if (noco%l_noco) THEN
126 150 : theta = nococonv%beta(iType)
127 150 : phi = nococonv%alph(iType)
128 : else
129 178 : if (noco%l_soc) THEN
130 29 : theta = nococonv%theta
131 29 : phi = nococonv%phi
132 : else
133 149 : theta=0.0
134 149 : phi=0.0
135 : endif
136 : endif
137 :
138 : !Rotate to local frame
139 1312 : local_m(1:3)=global_m
140 328 : local_m(0)=0
141 328 : call nococonv%rot_magvec(phi,theta,local_m, toGlobal=.false.)
142 :
143 524 : call priv_print_mt_moment(itype,.true.,.true.,.true.,local_m(1:3),global_m,"omm")
144 : enddo
145 :
146 196 : CALL closeXMLElement('orbitalMomentsInMTSpheres')
147 196 : write(oUnit,*) "------------------------------------------------------------------------------------------------------------------------"
148 196 : write(oUnit,*)
149 :
150 : END SUBROUTINE
151 :
152 656 : subroutine priv_print_mt_moment(itype,l_noco,l_offdiag,l_soc,magmomL,magmom,grepstring)
153 : USE m_xmlOutput
154 : USE m_constants
155 : USE m_types_noco
156 : USE m_polangle
157 : integer,intent(in):: itype
158 : logical,intent(in):: l_noco,l_offdiag,l_soc
159 : real,intent(in) :: magmom(3)
160 : real,intent(in) :: magmomL(3)
161 : character(len=*),INTENT(IN) :: grepstring
162 :
163 :
164 :
165 : character(len=15):: label
166 : character(len=30):: attributes(2)
167 : real :: alphal,betal,alpha,beta
168 :
169 : !Calculate angles
170 656 : CALL pol_angle(magmomL(1),magmomL(2),magmomL(3),betal,alphal,.true.)
171 656 : CALL pol_angle(magmom(1),magmom(2),magmom(3),beta,alpha,.true.)
172 :
173 656 : if (l_offdiag) THEN
174 1460 : write(oUnit,'(i6,1x,f9.6,2(" | ",5(f9.6,1x))," mm ")') itype,sqrt(dot_product(magmom(1:3),magmom(1:3))),magmom,alpha,beta,magmomL,alphaL,betaL
175 291 : elseif (l_noco.or.l_soc) THEN
176 : write(oUnit,'(i6,1x,f9.6," | ",5(f9.6,1x)," | --- --- ",f9.6," --- --- ",a)') &
177 568 : itype,sqrt(dot_product(magmom(1:3),magmom(1:3))),magmom,alpha,beta,magmomL(3),grepstring
178 : else
179 : write(oUnit,'(i6,1x,f9.6," | --- --- --- --- --- | --- --- --- --- --- ",a)') &
180 149 : itype,magmom(3),grepstring
181 : endif
182 :
183 656 : WRITE(attributes(1),'(i0)') iType
184 656 : WRITE(attributes(2),'(3(f9.5,1x))') magmom(1),magmom(2),magmom(3)
185 656 : label="globalMagMoment"
186 : CALL writeXMLElementFormPoly(label,(/'atomType','vec '/),&
187 1968 : attributes,reshape((/8,3,6,30/),(/2,2/)))
188 656 : WRITE(attributes(2),'(3(f9.5,1x))') magmomL(1),magmomL(2),magmomL(3)
189 656 : label="localMagMoment "
190 : CALL writeXMLElementFormPoly(label,(/'atomType','vec '/),&
191 1968 : attributes,reshape((/8,3,6,30/),(/2,2/)))
192 :
193 :
194 656 : end subroutine
195 0 : subroutine priv_print_spin_density_at_nucleus(input,atoms,moments)
196 : USE m_types
197 : USE m_constants
198 : TYPE(t_input), INTENT(IN) :: input
199 : TYPE(t_atoms), INTENT(IN) :: atoms
200 : TYPE(t_moments),INTENT(IN) :: moments
201 : INTEGER :: iType
202 : REAL :: sval,stot,scor
203 0 : WRITE (oUnit,FMT=8000)
204 0 : DO iType = 1,atoms%ntype
205 0 : sval = moments%svdn(iType,1) - moments%svdn(iType,input%jspins)
206 0 : stot = moments%stdn(iType,1) - moments%stdn(iType,input%jspins)
207 0 : scor = stot - sval
208 0 : WRITE (oUnit,FMT=8010) iType,stot,sval,scor,moments%svdn(iType,1),moments%stdn(iType,1)
209 : END DO
210 : 8000 FORMAT (/,/,10x,'spin density at the nucleus:',/,10x,'type',t25,&
211 : 'total',t42,'valence',t65,'core',t90,&
212 : 'majority valence and total density',/)
213 : 8010 FORMAT (i13,2x,3e20.8,5x,2e20.8)
214 0 : end subroutine
215 : end module
|
