Test    : Graphene, trunc (real)
Enabled : Yes

Unpack  : PARATEC_graphene.tgz
Banner  : Testing all screenings at Sigma, graphene at Kernel + Absorption

Copy : kgrid.in

Executable : kgrid.x
Processors : serial
Arguments : kgrid.in kgrid.out kgrid.log

match ; Space group (lattice)       ; GREP(kgrid.log, "symmetries of the Bravais lattice", 3, 2);  191
match ; Space group (crystal)       ; GREP(kgrid.log, "symmetries of the crystal without FFT grid", 3, 2);  191
match ; Number of symmetries        ; GREP(kgrid.log, "symmetries of the crystal without FFT grid", 1, 1);   24
match ; Number of k-points (WFN_fi) ; GREP(kgrid.log, "k-points in the irreducible wedge", 1, 1);  102
match ; y-coord of first k-point    ; LINE(kgrid.out,   3, 2);  0.0
match ; Weight  of first k-point    ; LINE(kgrid.out,   3, 4);  1.0
match ; y-coord of last k-point     ; LINE(kgrid.out, 104, 2);  0.34375
match ; Weight  of last k-point     ; LINE(kgrid.out, 104, 4);  6.0

#LINE(fname, lineno, col)
#GREP(fname, col, delta_LINEs)

###########
# epsilon #
###########

Command : ln -s WFN_co WFN
Command : ln -s WFN WFNq

#use coarse WFN for q!=0 components
Executable : epsilon.real.x
Processors : 4
Output : epsilon_ne0.out
Input  : epsilon.inp

Precision : 1e-13
match ; Re chi(nc=1,0,0)       ; LINE(chi_converge.dat,  3, 2) ; -0.21028104E-02
match ; Re chi(nc=12,Gmax,Gmax); LINE(chi_converge.dat, 14, 4) ; -0.24926933E-02
match ; epsilonInv Head ; GREP(epsilon.log, "inverse epsilon", 7, 3); 0.71941290

Command : mv epsilon.log epsilon_ne0.log
Command : ln -sf WFN_fi WFN

#use fine WFN for q->0 component
Executable : epsilon.real.x
Processors : 4
Output : epsilon_0.out
Input  : epsilon_0.inp epsilon.inp

Precision : 1e-13
match ; Re chi(nc=1,0,0)      ; LINE(chi_converge.dat, 3, 2) ; -0.66608051E-03
match ; Re chi(nc=4,Gmax,Gmax); LINE(chi_converge.dat, 6, 4) ; -0.12389416E-02
match ; epsilonInv Head ; GREP(epsilon.log, "inverse epsilon", 7, 3); 0.72984094

Command : mv epsilon.log epsilon_0.log

#########
# sigma #
#########

Command : ln -s WFN_co WFN_inner
Copy : sigma.inp sigma_orig.inp

  ###################
  #  semiconductor  #
  ###################

#put semiconductor screening
Banner : Semiconductor Screening (Gamma)
#only keep k=0
Command : sed -e 's/\(screening_\).*/\1semiconductor/' -e '17,29d' sigma_orig.inp > sigma.inp

Executable : sigma.real.x
Processors : 4
Output : sigma_semi.out
Input  : NONE

Precision : 2e-5
match ; k-point 1 z-coordinate      ; GREP(sigma_hp.log, "ik =   1",  5, 0);   0.000000
match ; n4, k1 initial eigenvalue   ; GREP(sigma_hp.log, "ik =   1",  2, 6);  -3.573425
match ; n4, k1 exchange             ; GREP(sigma_hp.log, "ik =   1",  4, 6); -20.851410
match ; n4, k1 screened exchange    ; GREP(sigma_hp.log, "ik =   1",  5, 6);  11.310659
match ; n4, k1 Coulomb hole         ; GREP(sigma_hp.log, "ik =   1",  6, 6);  -7.244755
match ; n4, k1 linear qp correction ; GREP(sigma_hp.log, "ik =   1", 10, 6);  -3.243953
match ; n5, k1 initial eigenvalue   ; GREP(sigma_hp.log, "ik =   1",  2, 7);   1.648540
match ; n5, k1 exchange             ; GREP(sigma_hp.log, "ik =   1",  4, 7);  -1.110409
match ; n5, k1 screened exchange    ; GREP(sigma_hp.log, "ik =   1",  5, 7);  0.387960
match ; n5, k1 Coulomb hole         ; GREP(sigma_hp.log, "ik =   1",  6, 7);  -2.343897
match ; n5, k1 linear qp correction ; GREP(sigma_hp.log, "ik =   1", 10, 7);  2.208589

Command : mv sigma_hp.log sigma_hp_semi.log

  ###########
  #  metal  #
  ###########

#put metal screening
Banner : Metal Screening (Gamma)
#only keep k=0
Command : sed -e 's/\(screening_\).*/\1metal/' -e '17,29d' sigma_orig.inp > sigma.inp

Executable : sigma.real.x
Processors : 4
Output : sigma_metal.out
Input  : NONE

Precision : 2e-5
match ; k-point 1 z-coordinate      ; GREP(sigma_hp.log, "ik =   1",  5, 0);   0.000000
match ; n4, k1 Initial Eigenvalue   ; GREP(sigma_hp.log, "ik =   1",  2, 6);  -3.573425
match ; n4, k1 Exchange             ; GREP(sigma_hp.log, "ik =   1",  4, 6);  -20.386251
match ; n4, k1 Screened Exchange    ; GREP(sigma_hp.log, "ik =   1",  5, 6);  11.269574
match ; n4, k1 Coulomb Hole         ; GREP(sigma_hp.log, "ik =   1",  6, 6);  -7.224190
match ; n4, k1 Linear QP Correction ; GREP(sigma_hp.log, "ik =   1", 10, 6);  -2.867835
match ; n5, k1 Initial Eigenvalue   ; GREP(sigma_hp.log, "ik =   1",  2, 7);   1.648540
match ; n5, k1 Exchange             ; GREP(sigma_hp.log, "ik =   1",  4, 7);  -1.106182
match ; n5, k1 Screened Exchange    ; GREP(sigma_hp.log, "ik =   1",  5, 7);  0.387926
match ; n5, k1 Coulomb Hole         ; GREP(sigma_hp.log, "ik =   1",  6, 7);  -2.316270
match ; n5, k1 Linear QP Correction ; GREP(sigma_hp.log, "ik =   1", 10, 7);  2.236492

Command : mv sigma_hp.log sigma_hp_metal.log

  ##############
  #  graphene  #
  ##############

#put graphene screening
Banner : Graphene Screening (full)
Command : sed 's/\(screening_\).*/\1graphene/' sigma_orig.inp > sigma.inp

Executable : sigma.real.x
Processors : 4
Output : sigma_graphene.out
Input  : NONE

Precision : 2e-5
match ; k-point 1 z-coordinate      ; GREP(sigma_hp.log, "ik =   1",  5, 0);   0.000000
match ; n4, k1 initial eigenvalue   ; GREP(sigma_hp.log, "ik =   1",  2, 6);  -3.573425
match ; n4, k1 exchange             ; GREP(sigma_hp.log, "ik =   1",  4, 6); -20.851410
match ; n4, k1 screened exchange    ; GREP(sigma_hp.log, "ik =   1",  5, 6);  11.516166
match ; n4, k1 Coulomb hole         ; GREP(sigma_hp.log, "ik =   1",  6, 6);  -7.347509
match ; n4, k1 linear qp correction ; GREP(sigma_hp.log, "ik =   1", 10, 6);  -3.159842
match ; n5, k1 initial eigenvalue   ; GREP(sigma_hp.log, "ik =   1",  2, 7);   1.648540
match ; n5, k1 exchange             ; GREP(sigma_hp.log, "ik =   1",  4, 7);  -1.110409
match ; n5, k1 screened exchange    ; GREP(sigma_hp.log, "ik =   1",  5, 7);  0.387960
match ; n5, k1 Coulomb hole         ; GREP(sigma_hp.log, "ik =   1",  6, 7);  -2.446651
match ; n5, k1 linear qp correction ; GREP(sigma_hp.log, "ik =   1", 10, 7);  2.110856

match ; k-point 4 x-coordinate      ; GREP(sigma_hp.log, "ik =   4",  3, 0);   0.000000
match ; n4, k4 initial eigenvalue   ; GREP(sigma_hp.log, "ik =   4",  2, 6);  -6.412473
match ; n4, k4 exchange             ; GREP(sigma_hp.log, "ik =   4",  4, 6);  -21.278026
match ; n4, k4 screened exchange    ; GREP(sigma_hp.log, "ik =   4",  5, 6);  11.926615
match ; n4, k4 Coulomb hole         ; GREP(sigma_hp.log, "ik =   4",  6, 6);  -7.297325
match ; n4, k4 linear qp correction ; GREP(sigma_hp.log, "ik =   4", 10, 6);  -6.338727
match ; n5, k4 initial eigenvalue   ; GREP(sigma_hp.log, "ik =   4",  2, 7);   4.622682
match ; n5, k4 exchange             ; GREP(sigma_hp.log, "ik =   4",  4, 7);  -1.089688
match ; n5, k4 screened exchange    ; GREP(sigma_hp.log, "ik =   4",  5, 7);  0.387582
match ; n5, k4 Coulomb hole         ; GREP(sigma_hp.log, "ik =   4",  6, 7);  -2.504353
match ; n5, k4 linear qp correction ; GREP(sigma_hp.log, "ik =   4", 10, 7);  5.223270

Command : mv sigma_hp.log sigma_hp_graphene.log

Executable : eqp.py
Arguments : eqp1 sigma_hp_graphene.log eqp_co.dat > eqp.out

##########
# kernel #
##########

Executable : kernel.real.x
Processors : 4
Output : kernel.out
Input  : kernel.inp

Precision : 1e-10
match ; max head ; GREP(kernel.out, "^maximum: head", 3);  1.000000000000015
match ; max wing ; GREP(kernel.out, "^         wing", 2);  65.897959124353250
match ; max body ; GREP(kernel.out, "^         body", 2);  52.214444470021327
match ; max x    ; GREP(kernel.out, "^         x   ", 2);  5.814419825216439

########
# diag #
########

Executable : absorption.real.x
Processors : 4
Output : absp.out
Input  : absorption.inp

Precision : 0.0001
match ; Number of eigenvalues  ; GREP(eigenvalues.dat, "# neig  = ", 4);  2048
match ; Eigenvalue 1           ; LINE(eigenvalues.dat,  5, 1);  0.16946373E+01

Precision : 1e-5
match ; dcmat_norm.dat (48) ik_co    ; LINE(dcmat_norm.dat, 48, 8); 9
match ; dcmat_norm.dat (48) dist     ; LINE(dcmat_norm.dat, 48,10); 0.079
match ; dcmat_norm.dat (48) |dcc|^2  ; LINE(dcmat_norm.dat, 48,11); 0.999855
match ; dvmat_norm.dat (60) ik_co    ; LINE(dvmat_norm.dat, 60, 8); 11
match ; dvmat_norm.dat (60) dist     ; LINE(dvmat_norm.dat, 60,10); 0.069
match ; dvmat_norm.dat (60) |dcc|^2  ; LINE(dvmat_norm.dat, 60,11);  0.995306

Precision : 1e-5
match ; Transition mtxel 1     ; LINE(eigenvalues.dat,  5, 2);  0.69472480E-07
match ; Eigenvalue 2           ; LINE(eigenvalues.dat,  6, 1);  0.17075066E+01
match ; Transition mtxel 2     ; LINE(eigenvalues.dat,  6, 2);  0.47036042E-05
match ; Eigenvalue 73          ; LINE(eigenvalues.dat, 77, 1);  0.47022654E+01
match ; Transition mtxel 73    ; LINE(eigenvalues.dat, 77, 2);  0.64026804E+01
match ; absorp0 energy 767     ; LINE(absorption_noeh.dat, 771, 1);  7.660000000
match ; absorp0 eps2 767       ; LINE(absorption_noeh.dat, 771, 2);  0.440009631
match ; absorp0 eps1 767       ; LINE(absorption_noeh.dat, 771, 3);  -0.080688916
match ; absorp0 dos 767        ; LINE(absorption_noeh.dat, 771, 4);  0.069923061
match ; absorp energy 673      ; LINE(absorption_eh.dat,  677, 1);  6.720000000
match ; absorp eps2 673        ; LINE(absorption_eh.dat,  677, 2);  0.164837095
match ; absorp eps1 673        ; LINE(absorption_eh.dat,  677, 3);  -0.304643612
match ; absorp dos 673         ; LINE(absorption_eh.dat,  677, 4);  0.053729229

Precision : 4e-10
match ; Sum rule               ; GREP(absp.out, "Sum rule (BSE)", 5); 0.22498363522849954
