Line data Source code
1 : !--------------------------------------------------------------------------------
2 : ! Copyright (c) 2018 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_types_force
8 :
9 : IMPLICIT NONE
10 :
11 : PRIVATE
12 :
13 : TYPE t_force
14 : COMPLEX, ALLOCATABLE :: f_a12(:,:)
15 : COMPLEX, ALLOCATABLE :: f_a21(:,:)
16 : COMPLEX, ALLOCATABLE :: f_b4(:,:)
17 : COMPLEX, ALLOCATABLE :: f_b8(:,:)
18 :
19 : COMPLEX, ALLOCATABLE :: e1cof(:,:,:)
20 : COMPLEX, ALLOCATABLE :: e2cof(:,:,:)
21 : COMPLEX, ALLOCATABLE :: aveccof(:,:,:,:)
22 : COMPLEX, ALLOCATABLE :: bveccof(:,:,:,:)
23 : COMPLEX, ALLOCATABLE :: cveccof(:,:,:,:,:)
24 :
25 : COMPLEX, ALLOCATABLE :: acoflo(:,:,:,:)
26 : COMPLEX, ALLOCATABLE :: bcoflo(:,:,:,:)
27 :
28 : CONTAINS
29 : PROCEDURE,PASS :: init1 => force_init1
30 : PROCEDURE,PASS :: init2 => force_init2
31 : PROCEDURE :: addContribsA21A12
32 : END TYPE t_force
33 :
34 : PUBLIC t_force
35 :
36 : CONTAINS
37 :
38 1018 : SUBROUTINE force_init1(thisForce,input,atoms)
39 :
40 : USE m_types_setup
41 :
42 : IMPLICIT NONE
43 :
44 : CLASS(t_force), INTENT(INOUT) :: thisForce
45 : TYPE(t_input), INTENT(IN) :: input
46 : TYPE(t_atoms), INTENT(IN) :: atoms
47 :
48 1018 : IF (input%l_f) THEN
49 174 : ALLOCATE (thisForce%f_a12(3,atoms%ntype))
50 116 : ALLOCATE (thisForce%f_a21(3,atoms%ntype))
51 116 : ALLOCATE (thisForce%f_b4(3,atoms%ntype))
52 116 : ALLOCATE (thisForce%f_b8(3,atoms%ntype))
53 : ELSE
54 960 : ALLOCATE (thisForce%f_a12(1,1))
55 960 : ALLOCATE (thisForce%f_a21(1,1))
56 960 : ALLOCATE (thisForce%f_b4(1,1))
57 960 : ALLOCATE (thisForce%f_b8(1,1))
58 : END IF
59 :
60 3418 : thisForce%f_a12 = CMPLX(0.0,0.0)
61 3418 : thisForce%f_a21 = CMPLX(0.0,0.0)
62 3418 : thisForce%f_b4 = CMPLX(0.0,0.0)
63 3418 : thisForce%f_b8 = CMPLX(0.0,0.0)
64 :
65 1018 : END SUBROUTINE force_init1
66 :
67 62 : SUBROUTINE force_init2(thisForce,noccbd,input,atoms)
68 :
69 : USE m_types_setup
70 :
71 : IMPLICIT NONE
72 :
73 : CLASS(t_force), INTENT(INOUT) :: thisForce
74 : TYPE(t_input), INTENT(IN) :: input
75 : TYPE(t_atoms), INTENT(IN) :: atoms
76 : INTEGER, INTENT(IN) :: noccbd
77 :
78 62 : IF (ALLOCATED(thisForce%e1cof)) DEALLOCATE(thisForce%e1cof)
79 62 : IF (ALLOCATED(thisForce%e2cof)) DEALLOCATE(thisForce%e2cof)
80 62 : IF (ALLOCATED(thisForce%acoflo)) DEALLOCATE(thisForce%acoflo)
81 62 : IF (ALLOCATED(thisForce%bcoflo)) DEALLOCATE(thisForce%bcoflo)
82 62 : IF (ALLOCATED(thisForce%aveccof)) DEALLOCATE(thisForce%aveccof)
83 62 : IF (ALLOCATED(thisForce%bveccof)) DEALLOCATE(thisForce%bveccof)
84 62 : IF (ALLOCATED(thisForce%cveccof)) DEALLOCATE(thisForce%cveccof)
85 :
86 62 : IF (input%l_f) THEN
87 310 : ALLOCATE (thisForce%e1cof(noccbd,0:atoms%lmaxd*(atoms%lmaxd+2),atoms%nat))
88 248 : ALLOCATE (thisForce%e2cof(noccbd,0:atoms%lmaxd*(atoms%lmaxd+2),atoms%nat))
89 372 : ALLOCATE (thisForce%acoflo(-atoms%llod:atoms%llod,noccbd,atoms%nlod,atoms%nat))
90 310 : ALLOCATE (thisForce%bcoflo(-atoms%llod:atoms%llod,noccbd,atoms%nlod,atoms%nat))
91 310 : ALLOCATE (thisForce%aveccof(3,noccbd,0:atoms%lmaxd*(atoms%lmaxd+2),atoms%nat))
92 248 : ALLOCATE (thisForce%bveccof(3,noccbd,0:atoms%lmaxd*(atoms%lmaxd+2),atoms%nat))
93 372 : ALLOCATE (thisForce%cveccof(3,-atoms%llod:atoms%llod,noccbd,atoms%nlod,atoms%nat))
94 : ELSE
95 0 : ALLOCATE (thisForce%e1cof(1,1,1))
96 0 : ALLOCATE (thisForce%e2cof(1,1,1))
97 0 : ALLOCATE (thisForce%acoflo(1,1,1,1))
98 0 : ALLOCATE (thisForce%bcoflo(1,1,1,1))
99 0 : ALLOCATE (thisForce%aveccof(1,1,1,1))
100 0 : ALLOCATE (thisForce%bveccof(1,1,1,1))
101 0 : ALLOCATE (thisForce%cveccof(1,1,1,1,1))
102 : END IF
103 :
104 239966 : thisForce%e1cof = CMPLX(0.0,0.0)
105 239966 : thisForce%e2cof = CMPLX(0.0,0.0)
106 19958 : thisForce%acoflo = CMPLX(0.0,0.0)
107 19958 : thisForce%bcoflo = CMPLX(0.0,0.0)
108 921518 : thisForce%aveccof = CMPLX(0.0,0.0)
109 921518 : thisForce%bveccof = CMPLX(0.0,0.0)
110 64022 : thisForce%cveccof = CMPLX(0.0,0.0)
111 :
112 62 : END SUBROUTINE force_init2
113 :
114 62 : SUBROUTINE addContribsA21A12(thisForce,input,atoms,sym,cell ,enpara,&
115 62 : usdus,tlmplm,vtot,eigVecCoeffs,noccbd,ispin,eig,we,results,jsp_start,jspin,nbasfcn,zMat,lapw,sphhar,k1,k2,k3,bkpt)
116 :
117 : USE m_types_setup
118 : USE m_types_lapw
119 : USE m_types_mat
120 : USE m_types_sphhar
121 : USE m_types_usdus
122 : USE m_types_tlmplm
123 : USE m_types_enpara
124 : USE m_types_cdnval, ONLY: t_eigVecCoeffs
125 : USE m_types_misc
126 : USE m_types_potden
127 : USE m_forcea12
128 : USE m_forcea21
129 : USE m_force_a12_lv2
130 :
131 : IMPLICIT NONE
132 :
133 : CLASS(t_force), INTENT(INOUT) :: thisForce
134 : TYPE(t_input), INTENT(IN) :: input
135 : TYPE(t_atoms), INTENT(IN) :: atoms
136 : TYPE(t_sym), INTENT(IN) :: sym
137 : TYPE(t_cell), INTENT(IN) :: cell
138 :
139 : TYPE(t_enpara), INTENT(IN) :: enpara
140 : TYPE(t_usdus), INTENT(IN) :: usdus
141 : TYPE(t_tlmplm), INTENT(IN) :: tlmplm
142 : TYPE(t_potden), INTENT(IN) :: vtot
143 : TYPE(t_eigVecCoeffs), INTENT(IN) :: eigVecCoeffs
144 : TYPE(t_results), INTENT(INOUT) :: results
145 : TYPE(t_lapw), INTENT(IN) :: lapw
146 : TYPE(t_mat), INTENT(IN) :: zMat
147 : TYPE(t_sphhar), INTENT(IN) :: sphhar
148 :
149 : INTEGER, INTENT(IN) :: noccbd,k1(:,:),k2(:,:),k3(:,:)
150 : INTEGER, INTENT(IN) :: ispin,jsp_start,jspin,nbasfcn
151 :
152 : REAL, INTENT(IN) :: eig(noccbd),bkpt(3)
153 : REAL, INTENT(IN) :: we(noccbd)
154 :
155 :
156 62 : IF (.NOT.input%l_useapw) THEN
157 :
158 62 : IF (input%f_level.LT.2) THEN
159 : CALL force_a12(atoms,noccbd,sym,cell ,&
160 : we,ispin,noccbd,usdus,eigVecCoeffs,thisForce%acoflo,thisForce%bcoflo,&
161 60 : thisForce%e1cof,thisForce%e2cof,thisForce%f_a12,results)
162 : ELSE ! Klueppelberg (force level 2)
163 2 : IF (ispin.eq.jsp_start) THEN ! since we use IS rep, this part needs to be calculated only once
164 : CALL force_a12_lv2(jspin,input%jspins,noccbd,input%neig,atoms%ntype,atoms%ntype,atoms%nat,nbasfcn, &! or ispin?
165 : sym%nop,lapw%dim_nvd(),atoms%lmaxd,cell%omtil,lapw%nv,atoms%neq,k1,k2,k3, &
166 7337 : sym%invarind,sym%invarop,sym%invtab,sym%mrot,sym%ngopr,cell%amat,cell%bmat,eig,atoms%rmt,atoms%taual,we,bkpt,zMat,thisForce%f_a12,results%force )
167 : END IF
168 : END IF
169 : END IF
170 : CALL force_a21(input,atoms,sym ,cell,we,ispin,&
171 : enpara%el0(0:,:,ispin),noccbd,eig,usdus,tlmplm,vtot,eigVecCoeffs,&
172 : thisForce%aveccof,thisForce%bveccof,thisForce%cveccof,&
173 62 : thisForce%f_a21,thisForce%f_b4,results)
174 :
175 62 : END SUBROUTINE addContribsA21A12
176 :
177 0 : END MODULE m_types_force
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