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_hsmt_spinor
8 : !!Module for the calculation of transformation matrices between
9 : !!Spin-dependent matrices in the local frame and the global frame
10 : IMPLICIT NONE
11 : CONTAINS
12 :
13 :
14 2594 : SUBROUTINE hsmt_spinor(iSpinNum, n, nococonv, chi_mat)
15 : !! Obtain the part of the transformation that maps the local spin
16 : !! iSpinNum to the global spin frame.
17 : USE m_types
18 : USE m_constants
19 :
20 : TYPE(t_nococonv), INTENT(IN) :: nococonv
21 : INTEGER, INTENT(IN) :: iSpinNum !! local spin
22 : INTEGER, INTENT(IN) :: n !! atom number
23 : COMPLEX, INTENT(OUT) :: chi_mat(2,2) !! Matrix describing the mapping
24 :
25 : INTEGER :: iSpinPr, iSpin
26 : COMPLEX :: umat(2,2)
27 :
28 : !---> set up the spinors of this atom within global
29 : !---> spin-coordinateframe
30 2594 : umat = nococonv%umat(n)
31 : !---> and determine the prefactors for the Hamitonian- and
32 : !---> overlapp-matrix elements
33 2594 : IF (iSpinNum<3) THEN
34 : iSpinPr = iSpinNum
35 : iSpin = iSpinNum
36 444 : ELSE IF(iSpinNum==4) THEN
37 : iSpinPr = 2
38 : iSpin = 1
39 : ELSE
40 222 : iSpinPr = 1
41 222 : iSpin = 2
42 : ENDIF
43 :
44 2594 : chi_mat(1, 1) = umat(1,iSpinPr)*CONJG(umat(1,iSpin))
45 2594 : chi_mat(1, 2) = umat(1,iSpinPr)*CONJG(umat(2,iSpin))
46 2594 : chi_mat(2, 1) = umat(2,iSpinPr)*CONJG(umat(1,iSpin))
47 2594 : chi_mat(2, 2) = umat(2,iSpinPr)*CONJG(umat(2,iSpin))
48 :
49 2594 : END SUBROUTINE hsmt_spinor
50 :
51 69951 : SUBROUTINE hsmt_spinor_soc(n,ki,nococonv,lapw,chi_so,angso,kj_start,kj_end)
52 : !!Generalization of hsmt_spinor to SOC case.
53 : USE m_types
54 : use m_constants
55 :
56 : TYPE(t_nococonv),INTENT(IN) :: nococonv
57 : TYPE(t_lapw),INTENT(IN) :: lapw
58 : INTEGER,INTENT(IN) :: n !!index of atom
59 : INTEGER,INTENT(IN) :: ki !! index of first k+G in angso
60 : COMPLEX,INTENT(out) :: chi_so(:,:,:,:) !! Transformation from local to global spin
61 : COMPLEX,INTENT(out),OPTIONAL :: angso(:,:,:) !! $$\vec\sigma(\vec{k_{ki}}\times\vec{k)$$
62 : INTEGER,INTENT(in), OPTIONAL :: kj_start,kj_end !! indices for the second k+G in angso
63 :
64 : REAL :: cross_k(3)
65 : INTEGER :: j1,j2,kj
66 : COMPLEX :: isigma(2,2,3)
67 : COMPLEX :: chi(2,2)
68 : COMPLEX :: isigma_x(2,2),isigma_y(2,2),isigma_z(2,2),d(2,2)
69 :
70 : ! isigma= i * sigma, where sigma is Pauli matrix
71 69951 : isigma = CMPLX(0.0,0.0)
72 :
73 69951 : isigma(1,2,1)=CMPLX(0.0,1.0) ! (0 1) ( 0 i)
74 69951 : isigma(2,1,1)=CMPLX(0.0,1.0) ! i * (1 0) = ( i 0)
75 69951 : isigma(1,2,2)=CMPLX(1.0,0.0) ! (0 -i) ( 0 1)
76 69951 : isigma(2,1,2)=CMPLX(-1.0,0.0) ! i * (i 0) = (-1 0)
77 69951 : isigma(1,1,3)=CMPLX(0.0,1.0) ! (1 0) ( i 0)
78 69951 : isigma(2,2,3)=CMPLX(0.0,-1.0) ! i * (0 -1) = ( 0 -i)
79 :
80 : !---> set up the spinors of this atom within global
81 : !---> spin-coordinateframe
82 : !chi=conjg(nococonv%umat(n))
83 :
84 69951 : chi=nococonv%umat(n)
85 :
86 :
87 2028579 : isigma_x=MATMUL(conjg(transpose(chi)), MATMUL(isigma(:,:,1),chi))
88 2028579 : isigma_y=MATMUL(conjg(transpose(chi)), MATMUL(isigma(:,:,2),chi))
89 2028579 : isigma_z=MATMUL(conjg(transpose(chi)), MATMUL(isigma(:,:,3),chi))
90 : !isigma_x=MATMUL(chi, MATMUL(isigma(:,:,1),conjg(transpose(chi))))
91 : !isigma_y=MATMUL(chi, MATMUL(isigma(:,:,2),conjg(transpose(chi))))
92 : !isigma_z=MATMUL(chi, MATMUL(isigma(:,:,3),conjg(transpose(chi))))
93 :
94 :
95 :
96 :
97 : !chi=conjg(nococonv%umat(n))
98 209853 : DO j1=1,2
99 489657 : DO j2=1,2
100 279804 : chi_so(1,1,j1,j2)=chi(1,j1)*CONJG(chi(1,j2))
101 279804 : chi_so(2,1,j1,j2)=chi(2,j1)*CONJG(chi(1,j2))
102 279804 : chi_so(2,2,j1,j2)=chi(2,j1)*CONJG(chi(2,j2))
103 419706 : chi_so(1,2,j1,j2)=chi(1,j1)*CONJG(chi(2,j2))
104 : ENDDO
105 : ENDDO
106 69951 : IF (.not.present(angso)) RETURN !only chis are needed
107 : !In the first variation SOC case the off-diagonal spinors are needed
108 : IF (present(angso)) THEN
109 69951 : IF ((.not.present(kj_start)).or.((.not.present(kj_end)))) RETURN
110 : ENDIF
111 6347468 : DO kj = kj_start,kj_end
112 6277517 : cross_k(1)=lapw%gk(2,ki,1)*lapw%gk(3,kj,1)- lapw%gk(3,ki,1)*lapw%gk(2,kj,1)
113 6277517 : cross_k(2)=lapw%gk(3,ki,1)*lapw%gk(1,kj,1)- lapw%gk(1,ki,1)*lapw%gk(3,kj,1)
114 6277517 : cross_k(3)=lapw%gk(1,ki,1)*lapw%gk(2,kj,1)- lapw%gk(2,ki,1)*lapw%gk(1,kj,1)
115 18902502 : DO j1=1,2
116 43942619 : DO j2=1,2
117 : angso(kj-kj_start+1,j1,j2)= (isigma_x(j1,j2)*cross_k(1)+&
118 37665102 : isigma_y(j1,j2)*cross_k(2)+ isigma_z(j1,j2)*cross_k(3))
119 : ENDDO
120 : ENDDO
121 : ENDDO
122 :
123 : END SUBROUTINE hsmt_spinor_soc
124 :
125 :
126 : END MODULE m_hsmt_spinor
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