1Test    : Graphene, trunc (real)
2Enabled : Yes
3
4Unpack  : PARATEC_graphene.tgz
5Banner  : Testing all screenings at Sigma, graphene at Kernel + Absorption
6
7Copy : kgrid.in
8
9Executable : kgrid.x
10Processors : serial
11Arguments : kgrid.in kgrid.out kgrid.log
12
13match ; Space group (lattice)       ; GREP(kgrid.log, "symmetries of the Bravais lattice", 3, 2);  191
14match ; Space group (crystal)       ; GREP(kgrid.log, "symmetries of the crystal without FFT grid", 3, 2);  191
15match ; Number of symmetries        ; GREP(kgrid.log, "symmetries of the crystal without FFT grid", 1, 1);   24
16match ; Number of k-points (WFN_fi) ; GREP(kgrid.log, "k-points in the irreducible wedge", 1, 1);  102
17match ; y-coord of first k-point    ; LINE(kgrid.out,   3, 2);  0.0
18match ; Weight  of first k-point    ; LINE(kgrid.out,   3, 4);  1.0
19match ; y-coord of last k-point     ; LINE(kgrid.out, 104, 2);  0.34375
20match ; Weight  of last k-point     ; LINE(kgrid.out, 104, 4);  6.0
21
22#LINE(fname, lineno, col)
23#GREP(fname, col, delta_LINEs)
24
25###########
26# epsilon #
27###########
28
29Command : ln -s WFN_co WFN
30Command : ln -s WFN WFNq
31
32#use coarse WFN for q!=0 components
33Executable : epsilon.real.x
34Processors : 4
35Output : epsilon_ne0.out
36Input  : epsilon.inp
37
38Precision : 1e-13
39match ; Re chi(nc=1,0,0)       ; LINE(chi_converge.dat,  3, 2) ; -0.41630827E-02
40match ; Re chi(nc=4,Gmax,Gmax) ; LINE(chi_converge.dat,  6, 4) ; -0.13006732E-02
41match ; epsilonInv Head        ; GREP(epsilon.log, "inverse epsilon", 7, 3); 0.77401652
42
43Command : mv epsilon.log epsilon_ne0.log
44Command : ln -sf WFN_fi WFN
45
46#use fine WFN for q->0 component
47Executable : epsilon.real.x
48Processors : 4
49Output : epsilon_0.out
50Input  : epsilon_0.inp epsilon.inp
51
52Precision : 1e-13
53match ; Re chi(nc=1,0,0)       ; LINE(chi_converge.dat, 3, 2) ; -0.13300127E-02
54match ; Re chi(nc=4,Gmax,Gmax) ; LINE(chi_converge.dat, 6, 4) ; -0.12216995E-02
55match ; epsilonInv Head        ; GREP(epsilon.log, "inverse epsilon", 7, 3); 0.72968260
56
57Command : mv epsilon.log epsilon_0.log
58
59#########
60# sigma #
61#########
62
63Command : ln -s WFN_co WFN_inner
64Copy : sigma.inp sigma_orig.inp
65
66  ###################
67  #  semiconductor  #
68  ###################
69
70#put semiconductor screening
71Banner : Semiconductor Screening (Gamma)
72#only keep k=0
73Command : sed -e 's/\(screening_\).*/\1semiconductor/' -e '/^ 00/d' sigma_orig.inp > sigma.inp
74
75Executable : sigma.real.x
76Processors : 4
77Output : sigma_semi.out
78Input  : NONE
79
80Precision : 2e-5
81match ; k-point 1 z-coordinate      ; GREP(sigma_hp.log, "ik =   1",  5, 0);   0.000000
82match ; n4, k1 initial eigenvalue   ; GREP(sigma_hp.log, "ik =   1",  2, 4);  -3.573425
83match ; n4, k1 exchange             ; GREP(sigma_hp.log, "ik =   1",  4, 4); -21.393364
84match ; n4, k1 screened exchange    ; GREP(sigma_hp.log, "ik =   1",  5, 4);  9.091556
85match ; n4, k1 Coulomb hole         ; GREP(sigma_hp.log, "ik =   1",  6, 4);  -5.242182
86match ; n4, k1 linear qp correction ; GREP(sigma_hp.log, "ik =   1", 10, 4);  -3.904248
87match ; n5, k1 initial eigenvalue   ; GREP(sigma_hp.log, "ik =   1",  2, 5);   1.648540
88match ; n5, k1 exchange             ; GREP(sigma_hp.log, "ik =   1",  4, 5);  -1.131152
89match ; n5, k1 screened exchange    ; GREP(sigma_hp.log, "ik =   1",  5, 5);  0.272264
90match ; n5, k1 Coulomb hole         ; GREP(sigma_hp.log, "ik =   1",  6, 5);  -1.719583
91match ; n5, k1 linear qp correction ; GREP(sigma_hp.log, "ik =   1", 10, 5);  2.681286
92
93Command : mv sigma_hp.log sigma_hp_semi.log
94
95  ###########
96  #  metal  #
97  ###########
98
99#put metal screening
100Banner : Metal Screening (Gamma)
101#only keep k=0
102Command : sed -e 's/\(screening_\).*/\1metal/' -e '/^ 00/d' sigma_orig.inp > sigma.inp
103
104Executable : sigma.real.x
105Processors : 4
106Output : sigma_metal.out
107Input  : NONE
108
109Precision : 2e-5
110match ; k-point 1 z-coordinate      ; GREP(sigma_hp.log, "ik =   1",  5, 0);   0.000000
111match ; n4, k1 Initial Eigenvalue   ; GREP(sigma_hp.log, "ik =   1",  2, 4);  -3.573425
112match ; n4, k1 Exchange             ; GREP(sigma_hp.log, "ik =   1",  4, 4);  -19.936399
113match ; n4, k1 Screened Exchange    ; GREP(sigma_hp.log, "ik =   1",  5, 4);  8.893858
114match ; n4, k1 Coulomb Hole         ; GREP(sigma_hp.log, "ik =   1",  6, 4);  -5.143640
115match ; n4, k1 Linear QP Correction ; GREP(sigma_hp.log, "ik =   1", 10, 4);  -2.690917
116match ; n5, k1 Initial Eigenvalue   ; GREP(sigma_hp.log, "ik =   1",  2, 5);   1.648540
117match ; n5, k1 Exchange             ; GREP(sigma_hp.log, "ik =   1",  4, 5);  -1.100480
118match ; n5, k1 Screened Exchange    ; GREP(sigma_hp.log, "ik =   1",  5, 5);  0.271765
119match ; n5, k1 Coulomb Hole         ; GREP(sigma_hp.log, "ik =   1",  6, 5);  -1.601716
120match ; n5, k1 Linear QP Correction ; GREP(sigma_hp.log, "ik =   1", 10, 5);  2.818883
121
122Command : mv sigma_hp.log sigma_hp_metal.log
123
124  ##############
125  #  graphene  #
126  ##############
127
128#put graphene screening
129Banner : Graphene Screening (full)
130Command : sed 's/\(screening_\).*/\1graphene/' sigma_orig.inp > sigma.inp
131
132Executable : sigma.real.x
133Processors : 4
134Output : sigma_graphene.out
135Input  : NONE
136
137Precision : 2e-5
138match ; k-point 1 z-coordinate      ; GREP(sigma_hp.log, "ik =   1",  5, 0);   0.000000
139match ; n4, k1 initial eigenvalue   ; GREP(sigma_hp.log, "ik =   1",  2, 4);  -3.573425
140match ; n4, k1 exchange             ; GREP(sigma_hp.log, "ik =   1",  4, 4); -21.393364
141match ; n4, k1 screened exchange    ; GREP(sigma_hp.log, "ik =   1",  5, 4);  9.419652
142match ; n4, k1 Coulomb hole         ; GREP(sigma_hp.log, "ik =   1",  6, 4);  -5.406229
143match ; n4, k1 linear qp correction ; GREP(sigma_hp.log, "ik =   1", 10, 4);  -3.755513
144match ; n5, k1 initial eigenvalue   ; GREP(sigma_hp.log, "ik =   1",  2, 5);   1.648540
145match ; n5, k1 exchange             ; GREP(sigma_hp.log, "ik =   1",  4, 5);  -1.131152
146match ; n5, k1 screened exchange    ; GREP(sigma_hp.log, "ik =   1",  5, 5);  0.272264
147match ; n5, k1 Coulomb hole         ; GREP(sigma_hp.log, "ik =   1",  6, 5);  -1.883631
148match ; n5, k1 linear qp correction ; GREP(sigma_hp.log, "ik =   1", 10, 5);  2.516026
149
150match ; k-point 4 x-coordinate      ; GREP(sigma_hp.log, "ik =   4",  3, 0);   0.200000
151match ; n4, k4 initial eigenvalue   ; GREP(sigma_hp.log, "ik =   4",  2, 4);  -5.768060
152match ; n4, k4 exchange             ; GREP(sigma_hp.log, "ik =   4",  4, 4);  -16.622152
153match ; n4, k4 screened exchange    ; GREP(sigma_hp.log, "ik =   4",  5, 4);  8.123182
154match ; n4, k4 Coulomb hole         ; GREP(sigma_hp.log, "ik =   4",  6, 4);  -5.063067
155match ; n4, k4 linear qp correction ; GREP(sigma_hp.log, "ik =   4", 10, 4);  -6.252989
156match ; n5, k4 initial eigenvalue   ; GREP(sigma_hp.log, "ik =   4",  2, 5);   4.413003
157match ; n5, k4 exchange             ; GREP(sigma_hp.log, "ik =   4",  4, 5);  -7.822709
158match ; n5, k4 screened exchange    ; GREP(sigma_hp.log, "ik =   4",  5, 5);  2.981888
159match ; n5, k4 Coulomb hole         ; GREP(sigma_hp.log, "ik =   4",  6, 5);  -4.610470
160match ; n5, k4 linear qp correction ; GREP(sigma_hp.log, "ik =   4", 10, 5);  8.406463
161
162Command : mv sigma_hp.log sigma_hp_graphene.log
163
164Executable : eqp.py
165Arguments : eqp1 sigma_hp_graphene.log eqp_co.dat > eqp.out
166
167##########
168# kernel #
169##########
170
171Executable : kernel.real.x
172Processors : 4
173Output : kernel.out
174Input  : kernel.inp
175
176Precision : 1e-8
177match ; Norm of head; GREP(kernel.out, " - Head :", 4); 1.488398530167E+0001
178match ; Norm of wing; GREP(kernel.out, " - Wing :", 4); 3.333272152164E+0002
179match ; Norm of body; GREP(kernel.out, " - Body :", 4); 2.703132197877E+0002
180match ; Norm of x   ; GREP(kernel.out, " - X    :", 4); 3.800006825439E+0001
181
182########
183# diag #
184########
185
186Executable : absorption.real.x
187Processors : 4
188Output : absp.out
189Input  : absorption.inp
190
191Precision : 0.0001
192match ; Number of eigenvalues  ; GREP(eigenvalues.dat, "# neig  = ", 4);  512
193match ; Eigenvalue 1           ; LINE(eigenvalues.dat,  5, 1);  0.38118643E+01
194
195Precision : 1e-5
196match ; dcmat_norm.dat (48) ik_co    ; LINE(dcmat_norm.dat, 48, 8); 9
197match ; dcmat_norm.dat (48) dist     ; LINE(dcmat_norm.dat, 48,10); 0.158
198match ; dcmat_norm.dat (48) |dcc|^2  ; LINE(dcmat_norm.dat, 48,11); 0.793362
199match ; dvmat_norm.dat (60) ik_co    ; LINE(dvmat_norm.dat, 60, 8); 11
200match ; dvmat_norm.dat (60) dist     ; LINE(dvmat_norm.dat, 60,10); 0.138
201match ; dvmat_norm.dat (60) |dcc|^2  ; LINE(dvmat_norm.dat, 60,11);  0.984521
202
203Precision : 1e-5
204match ; Transition mtxel 1     ; LINE(eigenvalues.dat,  5, 2);  0.69472480E-07
205match ; Eigenvalue 2           ; LINE(eigenvalues.dat,  6, 1);  0.38513493E+01
206match ; Transition mtxel 2     ; LINE(eigenvalues.dat,  6, 2);  0.21608803E-04
207match ; Eigenvalue 73          ; LINE(eigenvalues.dat, 77, 1);  0.74229718E+01
208match ; Transition mtxel 73    ; LINE(eigenvalues.dat, 77, 2);  0.15738209E-06
209match ; absorp0 energy 767     ; LINE(absorption_noeh.dat, 771, 1);  7.660000000
210match ; absorp0 eps2 767       ; LINE(absorption_noeh.dat, 771, 2);  0.827446252
211match ; absorp0 eps1 767       ; LINE(absorption_noeh.dat, 771, 3);  3.390958255
212match ; absorp0 dos 767        ; LINE(absorption_noeh.dat, 771, 4);  0.057228378
213match ; absorp energy 673      ; LINE(absorption_eh.dat,  677, 1);  6.720000000
214match ; absorp eps2 673        ; LINE(absorption_eh.dat,  677, 2);  0.219906935
215match ; absorp eps1 673        ; LINE(absorption_eh.dat,  677, 3);  0.583339742
216match ; absorp dos 673         ; LINE(absorption_eh.dat,  677, 4);  0.008994961
217
218Precision : 4e-10
219match ; Sum rule               ; GREP(absp.out, "Sum rule (BSE)", 5); 0.27048226853231960
220
221
222
223
224# No support for elements communication yet!!
225#
226#Copy : epsilon_0_lineden_ff_el.inp
227#Executable : epsilon.real.x
228#Processors : 4
229#Output : epsilon_0_lineden_ff_el.out
230#Input  : epsilon_0_lineden_ff_el.inp epsilon.inp
231#
232#Precision : 1e-13
233#match ; epsilonInv Head ; GREP(epsilon.log, "inverse epsilon", 7, 3); 0.73003918
234#
235#Precision : 4e-12
236#match ; Re eps q1          ; GREP(epsilon_0_lineden_ff_el.out, "q-pt      1: Head of Epsilon",          7, 0); 4.201748677956912E+000
237#Precision : 1e-13
238#match ; Im eps q1          ; GREP(epsilon_0_lineden_ff_el.out, "q-pt      1: Head of Epsilon",          8, 0); 0.0
239#match ; Re epsinv q1       ; GREP(epsilon_0_lineden_ff_el.out, "q-pt      1: Head of Epsilon Inverse",  8, 0); 3.490631653101941E-001
240#match ; Im epsinv q1       ; GREP(epsilon_0_lineden_ff_el.out, "q-pt      1: Head of Epsilon Inverse",  9, 0); 0.0
241#
242#Precision : 1e-5
243#match ; epsilon    Head 1.0 eV Re ; LINE(EpsDyn, 4, 2) ; 1.469253E+00
244#match ; epsilon    Head 1.0 eV Im ; LINE(EpsDyn, 4, 3) ; 2.854474E+00
245#match ; epsilonInv Head 2.0 eV Re ; LINE(EpsInvDyn, 5, 2) ; 4.808785E-01
246#match ; epsilonInv Head 2.0 eV Im ; LINE(EpsInvDyn, 5, 3) ; -2.450798E-01
247