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 : MODULE m_dfpt_vgen
7 : USE m_juDFT
8 :
9 : CONTAINS
10 :
11 0 : SUBROUTINE dfpt_vgen(hybdat,field,input,xcpot,atoms,sphhar,stars,vacuum,sym,&
12 : juphon, cell,fmpi,noco,nococonv,den,vTot,&
13 : &starsq,dfptdenimag,dfptvTot,l_xc,dfptvTotimag,dfptdenreal,iDtype,iDir,killcont,sigma_disc)
14 : !--------------------------------------------------------------------------
15 : ! FLAPW potential perturbation generator (main routine)
16 : !
17 : ! Modification for use with DFPT:
18 : ! The density variables in the interstitial now live in a G-expansion
19 : ! shifted by q and those in the Muffin Tin are no longer real. Account for
20 : ! that with optional arguments: use q-shifted stars and carry the imaginary
21 : ! part of the MT-density along explicitely. Changes:
22 : ! - The interstitial part and MT real part is in dfptdenreal
23 : ! - The MT imaginary part is in dfptdenimag
24 : ! - vTot will carry the same quantities for V1 as dfptdenreal for rho1
25 : ! - The MT imaginary part is in dfptvTotimag
26 : ! - iDtype and iDir tell us where we perturb (atom and direction)
27 : ! - den is still den; we need it for additional qlm of surface contributions
28 : !--------------------------------------------------------------------------
29 :
30 : USE m_types
31 : USE m_constants
32 : USE m_rotate_int_den_tofrom_local
33 : USE m_bfield
34 : USE m_vgen_coulomb
35 : USE m_vgen_xcpot
36 : USE m_vgen_finalize
37 : USE m_rotate_mt_den_tofrom_local
38 : USE m_get_int_perturbation
39 : USE m_get_mt_perturbation
40 : USE m_dfpt_vgen_finalize
41 :
42 : IMPLICIT NONE
43 :
44 : CLASS(t_xcpot), INTENT(IN) :: xcpot
45 : TYPE(t_hybdat), INTENT(IN) :: hybdat
46 : TYPE(t_mpi), INTENT(IN) :: fmpi
47 :
48 : TYPE(t_input), INTENT(IN) :: input
49 : TYPE(t_field), INTENT(IN) :: field
50 : TYPE(t_vacuum), INTENT(IN) :: vacuum
51 : TYPE(t_noco), INTENT(IN) :: noco
52 : TYPE(t_nococonv), INTENT(IN) :: nococonv
53 : TYPE(t_sym), INTENT(IN) :: sym
54 : TYPE(t_juphon), INTENT(IN) :: juphon
55 : TYPE(t_stars), INTENT(IN) :: stars
56 : TYPE(t_cell), INTENT(IN) :: cell
57 : TYPE(t_sphhar), INTENT(IN) :: sphhar
58 : TYPE(t_atoms), INTENT(IN) :: atoms
59 : TYPE(t_potden), INTENT(IN) :: vTot
60 : TYPE(t_potden), INTENT(INOUT) :: den, dfptvTot
61 :
62 : LOGICAL, INTENT(IN) :: l_xc
63 :
64 : TYPE(t_stars), OPTIONAL, INTENT(IN) :: starsq
65 : TYPE(t_potden), OPTIONAL, INTENT(INOUT) :: dfptdenimag, dfptvTotimag, dfptdenreal
66 :
67 : INTEGER, OPTIONAL, INTENT(IN) :: iDtype, iDir ! DFPT: Type and direction of displaced atom
68 :
69 : INTEGER, OPTIONAL, INTENT(IN) :: killcont(2)
70 : complex, OPTIONAL, INTENT(IN) :: sigma_disc(2)
71 :
72 0 : TYPE(t_potden) :: workden, denRot, workdenImag, workdenReal, den1Rot, den1imRot
73 0 : TYPE(t_potden) :: vCoul, dfptvCoulimag, vxc, exc, vx, EnergyDen
74 :
75 : complex :: sigma_loc(2)
76 :
77 0 : vCoul = dfptvTot
78 0 : vx = vTot
79 0 : vxc = vTot
80 0 : exc = vTot
81 0 : dfptvCoulimag = dfptvTot
82 :
83 0 : IF (fmpi%irank==0) WRITE (oUnit,FMT=8000)
84 0 : IF (fmpi%irank==0) WRITE (oUnit,FMT=8001)
85 : 8000 FORMAT (/,/,t10,' p o t e n t i a l g e n e r a t o r',/)
86 : 8001 FORMAT (/,/,t10,' (DFPT edition) ',/)
87 0 : CALL dfptvTot%resetPotDen()
88 0 : CALL dfptvTotimag%resetPotDen()
89 0 : CALL vCoul%resetPotDen()
90 0 : CALL vx%resetPotDen()
91 0 : CALL vxc%resetPotDen()
92 0 : CALL exc%resetPotDen()
93 0 : CALL dfptvCoulimag%resetPotDen()
94 :
95 0 : ALLOCATE(vx%pw_w,mold=vTot%pw)
96 0 : vx%pw_w = 0.0
97 0 : ALLOCATE(vxc%pw_w,mold=vTot%pw)
98 0 : vxc%pw_w = 0.0
99 0 : CALL exc%init(stars, atoms, sphhar, vacuum, noco, 1, 1) !one spin only
100 0 : ALLOCATE (exc%pw_w(stars%ng3, 1)); exc%pw_w = 0.0
101 :
102 : #ifndef CPP_OLDINTEL
103 0 : ALLOCATE(dfptvTot%pw_w,mold=dfptvTot%pw)
104 0 : ALLOCATE(dfptvTotimag%pw_w,mold=dfptvTotimag%pw)
105 : #else
106 : ALLOCATE( dfptvTot%pw_w(size(dfptvTot%pw,1),size(dfptvTot%pw,2)))
107 : ALLOCATE( dfptvTotimag%pw_w(size(dfptvTotimag%pw,1),size(dfptvTotimag%pw,2)))
108 : #endif
109 :
110 0 : ALLOCATE(vCoul%pw_w(SIZE(vCoul%pw,1),size(vCoul%pw,2)))
111 0 : vCoul%pw_w = CMPLX(0.0,0.0)
112 :
113 0 : CALL workDen%init(stars,atoms,sphhar,vacuum,noco,input%jspins,0)
114 0 : CALL workDenReal%init(starsq,atoms,sphhar,vacuum,noco,input%jspins,0)
115 0 : CALL workDenImag%init(starsq,atoms,sphhar,vacuum,noco,input%jspins,0)
116 :
117 : ! a)
118 : ! Sum up both spins in den into workden:
119 0 : CALL den%sum_both_spin(workden)
120 0 : CALL dfptdenreal%sum_both_spin(workdenReal)
121 0 : CALL dfptdenimag%sum_both_spin(workdenImag)
122 : ! NOTE: The normal stars are also passed as an optional argument, because
123 : ! they are needed for surface-qlm.
124 0 : sigma_loc = sigma_disc
125 : CALL vgen_coulomb(1,fmpi ,input,field,vacuum,sym,juphon,starsq,cell,sphhar,atoms,.TRUE.,workdenReal,vCoul,sigma_loc,&
126 0 : & dfptdenimag=workdenImag,dfptvCoulimag=dfptvCoulimag,dfptden0=workden,stars2=stars,iDtype=iDtype,iDir=iDir)
127 :
128 : ! b)
129 0 : CALL vCoul%copy_both_spin(dfptvTot)
130 0 : CALL dfptvCoulimag%copy_both_spin(dfptvTotimag)
131 :
132 : ! c)
133 0 : CALL denRot%init(stars,atoms,sphhar,vacuum,noco,input%jspins,0)
134 0 : denRot=den
135 0 : CALL den1Rot%init(starsq,atoms,sphhar,vacuum,noco,input%jspins,0)
136 0 : CALL den1imRot%init(starsq,atoms,sphhar,vacuum,noco,input%jspins,0)
137 0 : den1Rot=dfptdenreal
138 0 : den1imRot=dfptdenimag
139 0 : IF (noco%l_noco) THEN
140 0 : CALL rotate_int_den_to_local(sym,stars,atoms,sphhar,vacuum,cell,input,noco ,denRot)
141 0 : IF (any(noco%l_unrestrictMT)) CALL rotate_mt_den_to_local(atoms,sphhar,sym,noco,denrot)
142 : !Functions that construct the spin-dependent perturbed densities
143 : !from the perturbed charge and (vectorial) magnetization density/
144 : !perturbed density matrix. Also saves the perturbed angles.
145 : ! TODO: Work on the internal spin logic and add vacuum as well. DFPT_NOCO
146 0 : CALL get_int_local_perturbation(sym, stars, atoms, sphhar, input, denRot, den1Rot, den1imRot, starsq)
147 0 : IF (any(noco%l_unrestrictMT)) CALL get_mt_local_perturbation(atoms,sphhar,sym,noco,denRot,den1Rot,den1imRot)
148 : END IF
149 :
150 : ! Skip vxc if we want only vC/vExt
151 0 : IF (l_xc) CALL vgen_xcpot(hybdat,input,xcpot,atoms,sphhar,stars,vacuum,sym,&
152 : cell,fmpi,noco,den,denRot,EnergyDen,dfptvTot,vx,vxc,exc, &
153 0 : & den1Rot=den1Rot, den1Rotimag=den1imRot, dfptvTotimag=dfptvTotimag,starsq=starsq)
154 :
155 0 : IF (iDtype/=0.AND.ANY(killcont/=0)) THEN
156 : ! d)
157 : ! NOTE: This is so different from the base case, that we build a new subroutine.
158 0 : CALL dfpt_vgen_finalize(fmpi,atoms,stars,sym,juphon,noco,nococonv,input,sphhar,vTot,dfptvTot,dfptvTotimag,denRot,den1Rot,den1imRot,starsq,killcont)
159 : !DEALLOCATE(vcoul%pw_w)
160 : ELSE
161 : ! TODO: Write here something for the gradient. It does not need pw(_w)-stuff.
162 : END IF
163 :
164 0 : CALL dfptvTot%distribute(fmpi%mpi_comm)
165 0 : CALL dfptvTotimag%distribute(fmpi%mpi_comm)
166 :
167 0 : END SUBROUTINE dfpt_vgen
168 :
169 : END MODULE m_dfpt_vgen
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