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