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 :
8 : MODULE m_hf_setup
9 :
10 : CONTAINS
11 :
12 16 : SUBROUTINE hf_setup(mpdata, fi, fmpi,nococonv, results, jsp, enpara, &
13 16 : hybdat, vr0, eig_irr)
14 : USE m_types
15 : USE m_constants
16 : USE m_eig66_io
17 : USE m_util
18 : USE m_intgrf
19 : USE m_checkolap
20 : USE m_hybrid_core
21 : USE m_gen_wavf
22 : use m_types_hybdat
23 :
24 : IMPLICIT NONE
25 :
26 : type(t_fleurinput), intent(in) :: fi
27 : TYPE(t_mpdata), INTENT(inout) :: mpdata
28 : TYPE(t_mpi), INTENT(IN) :: fmpi
29 : TYPE(t_nococonv), INTENT(IN) :: nococonv
30 : TYPE(t_enpara), INTENT(IN) :: enpara
31 : TYPE(t_results), INTENT(INOUT) :: results
32 : TYPE(t_hybdat), INTENT(INOUT) :: hybdat
33 :
34 : INTEGER, INTENT(IN) :: jsp
35 : REAL, INTENT(IN) :: vr0(:, :, :)
36 :
37 : REAL, ALLOCATABLE, INTENT(INOUT) :: eig_irr(:, :)
38 :
39 : ! local type variables
40 16 : TYPE(t_lapw) :: lapw
41 :
42 : ! local scalars
43 : INTEGER :: ok, nk, nrec1, i, j, l1, l2, ng, itype, n, l, n1, n2, nn
44 : INTEGER :: nbasfcn, n_dim
45 :
46 : ! local arrays
47 :
48 16 : REAL, ALLOCATABLE :: basprod(:)
49 : INTEGER :: degenerat(merge(fi%input%neig*2,fi%input%neig,fi%noco%l_soc) + 1, fi%kpts%nkpt)
50 :
51 :
52 16 : call timestart("HF_setup")
53 16 : call hybdat%set_nobd(fi, results)
54 16 : call hybdat%set_nbands(fi, fmpi, results)
55 16 : IF (hybdat%l_calhf) THEN
56 : ! Preparations for HF and hybinp functional calculation
57 16 : CALL timestart("gen_bz and gen_wavf")
58 :
59 : ! Reading the eig file
60 16 : call timestart("eig stuff")
61 64 : DO nk = 1, fi%kpts%nkpt
62 48 : nrec1 = fi%kpts%nkpt*(jsp - 1) + nk
63 48 : CALL lapw%init(fi%input, fi%noco, nococonv,fi%kpts, fi%atoms, fi%sym, nk, fi%cell)
64 16 : nbasfcn = MERGE(lapw%nv(1) + lapw%nv(2) + 2*fi%atoms%nlotot, lapw%nv(1) + fi%atoms%nlotot, fi%noco%l_noco)
65 :
66 : END DO
67 3320 : eig_irr = results%eig(:, :, jsp)
68 16 : call timestop("eig stuff")
69 :
70 :
71 : ! generate eigenvectors z and MT coefficients from the previous iteration at all k-points
72 : CALL gen_wavf(fi%kpts, fi%sym, fi%atoms, enpara%el0(:, :, jsp), enpara%ello0(:, :, jsp), fi%cell, &
73 16 : mpdata, vr0, hybdat, fi%noco, nococonv, fmpi, fi%input, jsp)
74 :
75 : ! generate core wave functions (-> core1/2(jmtd,hybdat%nindxc,0:lmaxc,ntype) )
76 : CALL corewf(fi%atoms, jsp, fi%input, vr0, hybdat%lmaxcd, hybdat%maxindxc, fmpi, &
77 16 : hybdat%lmaxc, hybdat%nindxc, hybdat%core1, hybdat%core2, hybdat%eig_c)
78 :
79 : ! setup dimension of pntgpt
80 16 : IF(ALLOCATED(hybdat%pntgptd)) DEALLOCATE(hybdat%pntgptd) ! for spinpolarized systems
81 16 : ALLOCATE (hybdat%pntgptd(3))
82 64 : hybdat%pntgptd = 0
83 144 : DO nk = 1, fi%kpts%nkptf
84 128 : CALL lapw%init(fi%input, fi%noco, nococonv,fi%kpts, fi%atoms, fi%sym, nk, fi%cell)
85 528 : do n_dim = 1,3
86 110096 : hybdat%pntgptd(n_dim) = MAXVAL([(ABS(lapw%gvec(n_dim,i,jsp)), i=1, lapw%nv(jsp)), hybdat%pntgptd(n_dim)])
87 : end do
88 : END DO
89 :
90 16 : IF(ALLOCATED(hybdat%pntgpt)) DEALLOCATE(hybdat%pntgpt) ! for spinpolarized systems
91 : ALLOCATE (hybdat%pntgpt(-hybdat%pntgptd(1):hybdat%pntgptd(1), -hybdat%pntgptd(2):hybdat%pntgptd(2), &
92 96 : -hybdat%pntgptd(3):hybdat%pntgptd(3), fi%kpts%nkptf), stat=ok)
93 16 : IF (ok /= 0) call judft_error('eigen_hf: failure allocation pntgpt')
94 78096 : hybdat%pntgpt = 0
95 144 : DO nk = 1, fi%kpts%nkptf
96 128 : CALL lapw%init(fi%input, fi%noco, nococonv,fi%kpts, fi%atoms, fi%sym, nk, fi%cell)
97 18280 : DO i = 1, lapw%nv(jsp)
98 18264 : hybdat%pntgpt(lapw%gvec(1,i,jsp), lapw%gvec(2,i,jsp), lapw%gvec(3,i,jsp), nk) = i
99 : END DO
100 : END DO
101 :
102 12688 : allocate(basprod(fi%atoms%jmtd), stat=ok, source=0.0)
103 16 : IF (ok /= 0) call judft_error('eigen_hf: failure allocation basprod')
104 16 : IF(ALLOCATED(hybdat%prodm)) DEALLOCATE(hybdat%prodm)
105 264 : allocate(hybdat%prodm(maxval(mpdata%num_radbasfn), mpdata%max_indx_p_1, 0:maxval(fi%hybinp%lcutm1), fi%atoms%ntype), stat=ok)
106 16 : IF (ok /= 0) call judft_error('eigen_hf: failure allocation hybdat%prodm')
107 :
108 363008 : hybdat%prodm = 0; mpdata%l1 = 0; mpdata%l2 = 0
109 59264 : mpdata%n1 = 0; mpdata%n2 = 0
110 16 : IF(ALLOCATED(hybdat%nindxp1)) DEALLOCATE(hybdat%nindxp1) ! for spinpolarized systems
111 88 : ALLOCATE (hybdat%nindxp1(0:maxval(fi%hybinp%lcutm1), fi%atoms%ntype))
112 160 : hybdat%nindxp1 = 0
113 :
114 : !$OMP PARALLEL DO default(none) schedule(dynamic)&
115 : !$OMP private(itype, ng, l2, l1, n1, l, nn, n, basprod) &
116 16 : !$OMP shared(fi, mpdata, hybdat)
117 : DO itype = 1, fi%atoms%ntype
118 : ng = fi%atoms%jri(itype)
119 : DO l2 = 0, MIN(fi%atoms%lmax(itype), fi%hybinp%lcutwf(itype))
120 : DO l1 = 0, l2
121 : IF (ABS(l1 - l2) <= fi%hybinp%lcutm1(itype)) THEN
122 : DO n2 = 1, mpdata%num_radfun_per_l(l2, itype)
123 : nn = mpdata%num_radfun_per_l(l1, itype)
124 : IF (l1 == l2) nn = n2
125 : DO n1 = 1, nn
126 : ! Calculate all basis-function hybdat%products to obtain
127 : ! the overlaps with the hybdat%product-basis functions (hybdat%prodm)
128 : basprod(:ng) = (hybdat%bas1(:ng, n1, l1, itype)*hybdat%bas1(:ng, n2, l2, itype) + &
129 : hybdat%bas2(:ng, n1, l1, itype)*hybdat%bas2(:ng, n2, l2, itype))/fi%atoms%rmsh(:ng, itype)
130 : DO l = ABS(l1 - l2), MIN(fi%hybinp%lcutm1(itype), l1 + l2)
131 : IF (MOD(l1 + l2 + l, 2) == 0) THEN
132 : hybdat%nindxp1(l, itype) = hybdat%nindxp1(l, itype) + 1
133 : n = hybdat%nindxp1(l, itype)
134 : mpdata%l1(n,l,itype) = l1
135 : mpdata%l2(n,l,itype) = l2
136 : mpdata%n1(n,l,itype) = n1
137 : mpdata%n2(n,l,itype) = n2
138 : DO i = 1, mpdata%num_radbasfn(l, itype)
139 : hybdat%prodm(i, n, l, itype) = intgrf(basprod(:ng)*mpdata%radbasfn_mt(:ng, i, l, itype), &
140 : fi%atoms, itype, hybdat%gridf)
141 : END DO
142 : END IF
143 : END DO
144 : END DO
145 : END DO
146 : END IF
147 : END DO
148 : END DO
149 : END DO
150 : !$OMP END PARALLEL DO
151 16 : deallocate(basprod)
152 16 : CALL timestop("gen_bz and gen_wavf")
153 :
154 0 : ELSE IF (fi%hybinp%l_hybrid) THEN ! hybdat%l_calhf is false
155 0 : hybdat%maxlmindx = MAXVAL([(SUM([(mpdata%num_radfun_per_l(l, itype)*(2*l + 1), l=0, fi%atoms%lmax(itype))]), itype=1, fi%atoms%ntype)])
156 0 : hybdat%nbands = MIN(fi%hybinp%bands1, fi%input%neig)
157 :
158 : ENDIF ! hybdat%l_calhf
159 :
160 16 : call timestop("HF_setup")
161 16 : END SUBROUTINE hf_setup
162 :
163 : END MODULE m_hf_setup
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