Line data Source code
1 : MODULE m_hubbard1_io
2 :
3 : !------------------------------------------------------------------------------
4 : !
5 : ! MODULE: m_hubbard1_io
6 : !
7 : !> @author
8 : !> Henning Janßen
9 : !
10 : ! DESCRIPTION:
11 : !> This module provides an interface with the Hubbard 1 Solver written by
12 : !> J. Kolorenč
13 : !
14 : ! REVISION HISTORY:
15 : ! 20 03 2019 - Initial Version
16 : !------------------------------------------------------------------------------
17 :
18 : USE m_juDFT
19 : USE m_types
20 : USE m_constants
21 : USE m_generic_txtio
22 :
23 : IMPLICIT NONE
24 : PRIVATE
25 : !------------------------------------------------------------------
26 : !Here the keywords for the hubbard 1 solver input file are defined
27 : !------------------------------------------------------------------
28 :
29 : !Filenames for input
30 : CHARACTER(*), PARAMETER :: cfg_file_main ="hubbard1.cfg"
31 : CHARACTER(*), PARAMETER :: cfg_file_bath ="bath.cfg"
32 : CHARACTER(*), PARAMETER :: cfg_file_hloc ="hloc.cfg"
33 : CHARACTER(*), PARAMETER :: cfg_file_ccf = "ccf.dat"
34 : CHARACTER(*), PARAMETER :: file_G0_fits ="G0_fit_monitor.dat"
35 : CHARACTER(*), PARAMETER :: file_hybr_fits ="hyb_fit_monitor.dat"
36 : INTEGER, PARAMETER :: input_iounit = 17
37 :
38 : !Real freq axis parameters
39 : REAL, PARAMETER :: emin = -13.0
40 : REAL, PARAMETER :: emax = 13.0
41 : INTEGER, PARAMETER :: ne = 2600
42 : REAL, PARAMETER :: sigma = 0.0314
43 : INTEGER, PARAMETER :: nmats = 0
44 :
45 : public:: write_hubbard1_input,read_ccfmat
46 : CONTAINS
47 :
48 0 : SUBROUTINE write_hubbard1_input(path,i_hia,l,f0,f2,f4,f6,hub1inp,hub1data,mu,n,l_bath)
49 :
50 : CHARACTER(len=*), INTENT(IN) :: path
51 : INTEGER, INTENT(IN) :: i_hia
52 : INTEGER, INTENT(IN) :: l
53 : REAL, INTENT(IN) :: f0,f2,f4,f6
54 : TYPE(t_hub1inp), INTENT(IN) :: hub1inp
55 : TYPE(t_hub1data), INTENT(IN) :: hub1data
56 : REAL, INTENT(IN) :: mu
57 : INTEGER, INTENT(IN) :: n
58 : LOGICAL, INTENT(IN) :: l_bath
59 :
60 : INTEGER :: info, io_error,i,j,k,ind1,ind2,i_exc,i_arg
61 : REAL exc
62 0 : TYPE(t_mat) :: cfmat
63 :
64 : !Main input file
65 : OPEN(unit=input_iounit, file=TRIM(ADJUSTL(path)) // TRIM(ADJUSTL(cfg_file_main)),&
66 0 : status="replace", action="write", iostat=io_error)
67 0 : IF(io_error.NE.0) CALL juDFT_error("IO-Error in Hubbard 1 IO", calledby="write_hubbard1_input")
68 :
69 0 : CALL startSection(input_iounit,"hamiltonian")
70 0 : CALL comment(input_iounit,"Slater Integrals",1)
71 0 : CALL writeValue(input_iounit,"Fk",(/f0,f2,f4,f6/))
72 0 : CALL writeValue(input_iounit, "include", cfg_file_hloc)
73 0 : IF(l_bath) CALL writeValue(input_iounit, "include", cfg_file_bath)
74 0 : CALL endSection(input_iounit)
75 :
76 0 : CALL startSection(input_iounit,"fock_space")
77 0 : CALL comment(input_iounit,"Min/Max Occupation",1)
78 0 : IF(l_bath) THEN
79 0 : CALL writeValue(input_iounit,"Np_min",5)
80 0 : CALL writeValue(input_iounit,"Np_max",18)
81 : ELSE
82 0 : CALL writeValue(input_iounit,"Np_min",MAX(0 ,n-hub1inp%n_occpm))
83 0 : CALL writeValue(input_iounit,"Np_max",MIN(2*(2*l+1),n+hub1inp%n_occpm))
84 : ENDIF
85 0 : CALL comment(input_iounit,"Parameters for the case with bath states (only used when bath is present)",1)
86 0 : CALL writeValue(input_iounit,"Nbath_exc",2)
87 0 : CALL writeValue(input_iounit, "strict_perturb_order")
88 0 : CALL endSection(input_iounit)
89 :
90 0 : CALL startSection(input_iounit,"GC_ensemble")
91 0 : CALL comment(input_iounit,"Inverse temperature",1)
92 0 : CALL writeValue(input_iounit,"beta",hub1inp%beta)
93 : !CALL comment(input_iounit,"States with smaller weight are dropped",1)
94 : !CALL writeValue(input_iounit, "weight_limit",1.0e-4)
95 0 : CALL endSection(input_iounit)
96 :
97 0 : CALL startSection(input_iounit,"method")
98 0 : CALL writeValue(input_iounit, "lancz")
99 0 : CALL comment(input_iounit,"Number of iterations",1)
100 0 : CALL writeValue(input_iounit,"N_lancz_iter",100)
101 0 : CALL comment(input_iounit,"Number of eigenstates calculated",1)
102 0 : CALL writeValue(input_iounit,"N_lancz_states",100)
103 0 : CALL endSection(input_iounit)
104 :
105 0 : CALL comment(input_iounit,"This discretization is only used by the dos utility. The actual energy points are provided in the function call",1)
106 0 : CALL startSection(input_iounit,"real_freq_axis")
107 0 : CALL writeValue(input_iounit, "omegamin", emin)
108 0 : CALL writeValue(input_iounit, "omegamax", emax)
109 0 : CALL writeValue(input_iounit, "Nomega", ne)
110 0 : CALL writeValue(input_iounit, "eps", sigma)
111 0 : CALL endSection(input_iounit)
112 :
113 0 : CLOSE(unit=input_iounit,iostat=io_error)
114 0 : IF(io_error.NE.0) CALL juDFT_error("IO-Error in Hubbard 1 IO", calledby="write_hubbard1_input")
115 :
116 :
117 :
118 : !local hamiltonian
119 : OPEN(unit=input_iounit, file=TRIM(ADJUSTL(path)) // TRIM(ADJUSTL(cfg_file_hloc)),&
120 0 : status="replace", action="write", iostat=io_error)
121 0 : IF(io_error.NE.0) CALL juDFT_error("IO-Error in Hubbard 1 IO", calledby="write_hubbard1_input")
122 :
123 0 : CALL comment(input_iounit,"Orbital quantum number",1)
124 0 : CALL writeValue(input_iounit,"Lorb",l)
125 0 : CALL comment(input_iounit,"Energy level of the atomic level",1)
126 0 : CALL writeValue(input_iounit,"ea",-mu)
127 0 : CALL comment(input_iounit,"Spin-orbit-coupling parameter",1)
128 0 : CALL writeValue(input_iounit,"xiSOC",hub1data%xi(i_hia))
129 :
130 : !-----------------------------------------------
131 : ! Additional Exchange Splitting
132 : !-----------------------------------------------
133 0 : exc = 0.0
134 0 : DO i_exc = 1, hub1inp%n_exc(i_hia)
135 0 : exc = exc + hub1inp%exc(i_hia,i_exc)*hub1data%mag_mom(i_hia,i_exc)
136 : ENDDO
137 : !Only write the exchange splitting here if its not zero to not conflict with possible additional args
138 0 : IF(ABS(exc).GT.1e-12) THEN
139 0 : CALL comment(input_iounit,"Exchange splitting",1)
140 : !The sign flip is just a convention between the solver and the DFT calculation
141 0 : CALL writeValue(input_iounit,"Exc",-exc)
142 : ENDIF
143 :
144 : !---------------------------------------------------------
145 : ! Addtional arguments given by addArg are simply passed on
146 : !---------------------------------------------------------
147 0 : CALL comment(input_iounit,"Additional arguments",1)
148 0 : DO i_arg = 1, hub1inp%n_addArgs(i_hia)
149 : !----------------------------------------------
150 : ! Write out a warning about the sign convention
151 : !----------------------------------------------
152 0 : IF(TRIM(ADJUSTL(hub1inp%arg_keys(i_hia,i_arg))).EQ.'Exc'.AND.hub1inp%arg_vals(i_hia,i_arg).GT.0.0) THEN
153 0 : WRITE(*,*) "----------------------------------------------"
154 0 : WRITE(*,*) "You provided a positive exchange splitting. "
155 0 : WRITE(*,*) "Due to different conventions in the solver "
156 0 : WRITE(*,*) "this will result in a negative magnetic moment"
157 0 : WRITE(*,*) "----------------------------------------------"
158 : ENDIF
159 0 : CALL writeValue(input_iounit, TRIM(ADJUSTL(hub1inp%arg_keys(i_hia,i_arg))),hub1inp%arg_vals(i_hia,i_arg))
160 : ENDDO
161 :
162 : !------------------------------------
163 : ! Crystal field contribution
164 : !------------------------------------
165 0 : IF(ABS(hub1inp%ccf(i_hia)).GT.1e-12) THEN
166 0 : CALL writeValue(input_iounit, "cf")
167 :
168 0 : CALL cfmat%init(.true.,2*(2*l+1),2*(2*l+1))
169 0 : cfmat%data_r= 0.0
170 0 : DO i = 1, 2
171 0 : DO j = 1, (2*l+1)
172 0 : DO k = 1, (2*l+1)
173 0 : ind1 = (i-1)*(2*l+1) + j
174 0 : ind2 = (i-1)*(2*l+1) + k
175 0 : cfmat%data_r(ind1,ind2) = hub1data%ccfmat(i_hia,j-l-1,k-l-1)*hartree_to_ev_const*hub1inp%ccf(i_hia)
176 : ENDDO
177 : ENDDO
178 : ENDDO
179 0 : CALL writeValue(input_iounit, cfmat)
180 : ENDIF
181 :
182 0 : CLOSE(unit=input_iounit,iostat=io_error)
183 0 : IF(io_error.NE.0) CALL juDFT_error("IO-Error in Hubbard 1 IO", calledby="write_hubbard1_input")
184 :
185 0 : END SUBROUTINE write_hubbard1_input
186 :
187 0 : SUBROUTINE read_ccfmat(ccfmat,l)
188 : INTEGER, INTENT(IN) :: l
189 : REAL, INTENT(INOUT) :: ccfmat(-l:,-l:)
190 :
191 : INTEGER :: info, io_error,io_unit
192 :
193 0 : ccfmat = 0.0
194 0 : OPEN(unit=io_unit, file=TRIM(ADJUSTL(cfg_file_ccf)), status="old", action="read", iostat=io_error)
195 0 : IF(io_error.NE.0) CALL juDFT_error("IO-error in Hubbard1-IO",calledby="read_ccfmat")
196 :
197 0 : READ(io_unit,*) ccfmat
198 :
199 : !convert to htr (in writing the input file its converted back)
200 0 : ccfmat = ccfmat/hartree_to_ev_const
201 :
202 0 : CLOSE(unit=io_unit)
203 :
204 0 : END SUBROUTINE read_ccfmat
205 :
206 : END MODULE m_hubbard1_io
207 :
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