Test    : Graphene, no trunc, shifted FE (real)
Enabled : Yes

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

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

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

Command : ln -s WFN_co WFN
Command : ln -s WFN WFNq
Copy : epsilon.inp epsilon_orig.inp
#Remove slab truncation
Command : sed 's/\(cell_slab_truncation\)/#\1/' epsilon_orig.inp > epsilon.inp

#use coarse WFN for q!=0 components
Executable : epsilon.real.x
Processors : 4
Output : epsilon.out
Input  : NONE

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); 0.75662211

Command : mv epsilon.log epsilon_ne0.log

Command : ln -sf WFN_fi WFN
Copy : epsilon_0.inp
#Remove slab truncation
Command : sed 's/\(cell_slab_truncation\)/#\1/' epsilon_0.inp > epsilon.inp

#use fine WFN for q->0 component
Executable : epsilon.real.x
Processors : 4
Output : epsilon_0.out
Input  : NONE

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); 0.83113343

Command : mv epsilon.log epsilon_0.log

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

Command : ln -s WFN_co WFN_inner
Copy : sigma.inp
#Remove slab truncation
Command : sed 's/\(cell_slab_truncation\)/#\1/' 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);  -20.817608
match ; n4, k1 screened exchange    ; GREP(sigma_hp.log, "ik =   1",  5, 6);  11.915256
match ; n4, k1 Coulomb hole         ; GREP(sigma_hp.log, "ik =   1",  6, 6);  -7.553137
match ; n4, k1 linear qp correction ; GREP(sigma_hp.log, "ik =   1", 10, 6);  -2.977000
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);  -1.098195
match ; n5, k1 screened exchange    ; GREP(sigma_hp.log, "ik =   1",  5, 7);  0.381031
match ; n5, k1 Coulomb hole         ; GREP(sigma_hp.log, "ik =   1",  6, 7);  -2.638123
match ; n5, k1 linear qp correction ; GREP(sigma_hp.log, "ik =   1", 10, 7);  1.937743

Command : mv sigma_hp.log sigma_hp_semi.log

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

#put metal screening
Banner : Metal Screening (Full)
Command : sed 's/\(screening_\).*/\1metal/' 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);  -20.817608
match ; n4, k1 Screened Exchange    ; GREP(sigma_hp.log, "ik =   1",  5, 6);  11.688176
match ; n4, k1 Coulomb Hole         ; GREP(sigma_hp.log, "ik =   1",  6, 6);  -7.439597
match ; n4, k1 Linear QP Correction ; GREP(sigma_hp.log, "ik =   1", 10, 6);  -3.066763
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);  -1.098195
match ; n5, k1 Screened Exchange    ; GREP(sigma_hp.log, "ik =   1",  5, 7);  0.381031
match ; n5, k1 Coulomb Hole         ; GREP(sigma_hp.log, "ik =   1",  6, 7);  -2.524583
match ; n5, k1 Linear QP Correction ; GREP(sigma_hp.log, "ik =   1", 10, 7);  2.042711

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);  -21.249430
match ; n4, k4 Screened Exchange    ; GREP(sigma_hp.log, "ik =   4",  5, 6);  12.103876
match ; n4, k4 Coulomb Hole         ; GREP(sigma_hp.log, "ik =   4",  6, 6);  -7.389757
match ; n4, k4 Linear QP Correction ; GREP(sigma_hp.log, "ik =   4", 10, 6);  -6.245390
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);  -1.078149
match ; n5, k4 Screened Exchange    ; GREP(sigma_hp.log, "ik =   4",  5, 7);  0.380433
match ; n5, k4 Coulomb Hole         ; GREP(sigma_hp.log, "ik =   4",  6, 7);  -2.582609
match ; n5, k4 Linear QP Correction ; GREP(sigma_hp.log, "ik =   4", 10, 7);  5.153318

Command : mv sigma_hp.log sigma_hp_metal.log

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

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

#put graphene screening
Banner : Graphene Screening (Gamma)
#only keep k=0
Command : sed -e 's/\(screening_\).*/\1graphene/' -e '17,29d' sigma_orig.inp > sigma.inp
Command : echo "exact_static_ch 1" >> 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);  -20.817608
match ; n4, k1 screened exchange    ; GREP(sigma_hp.log, "ik =   1",  5, 6);  11.879737
match ; n4, k1 Coulomb hole         ; GREP(sigma_hp.log, "ik =   1", 11, 6);  -7.535377
match ; n4, k1 CH + static remainder; GREP(sigma_hp.log, "ik =   1",  6, 6);  -8.772624
match ; n4, k1 linear qp correction ; GREP(sigma_hp.log, "ik =   1", 10, 6);  -4.019330
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);  -1.098195
match ; n5, k1 screened exchange    ; GREP(sigma_hp.log, "ik =   1",  5, 7);  0.381031
match ; n5, k1 Coulomb hole         ; GREP(sigma_hp.log, "ik =   1", 11, 7);  -2.620363
match ; n5, k1 CH + static remainder; GREP(sigma_hp.log, "ik =   1",  6, 7);  -2.771956
match ; n5, k1 linear qp correction ; GREP(sigma_hp.log, "ik =   1", 10, 7);   1.819585

Command : mv sigma_hp.log sigma_hp_graphene.log

##########
# kernel #
##########
#Remove slab truncation
Copy : kernel.inp kernel_orig.inp
#put metal screening
Command : sed -e 's/\(cell_slab_truncation\)/#\1/' -e 's/\(screening_\).*/\1metal/' kernel_orig.inp > kernel.inp

Executable : kernel.real.x
Processors : 4
Output : kernel.out
Input  : NONE

Precision : 1e-10
match ; max head ; GREP(kernel.out, "^maximum: head", 3);  73.110965231047118
match ; max wing ; GREP(kernel.out, "^         wing", 2);  54.119422473537853
match ; max body ; GREP(kernel.out, "^         body", 2);  34.910659662403866
match ; max x    ; GREP(kernel.out, "^         x   ", 2);  5.211857978909480

########
# diag #
########
#Remove slab truncation
Copy : absorption.inp absorption_orig.inp
#put metal screening
Command : sed -e 's/\(cell_slab_truncation\)/#\1/' -e 's/\(screening_\).*/\1metal/' absorption_orig.inp > absorption.inp

Executable : absorption.real.x
Processors : 4
Output : absp.out
Input  : NONE

Precision : 0.0001
match ; Number of eigenvalues  ; GREP(eigenvalues.dat, "# neig  = ", 4); 2048
match ; Eigenvalue 1           ; LINE(eigenvalues.dat,  5, 1);  0.16252126E+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 : 2e-5
match ; Transition mtxel 1     ; LINE(eigenvalues.dat,  5, 2);  0.91133260E-06
match ; Eigenvalue 2           ; LINE(eigenvalues.dat,  6, 1);  0.16383554E+01
match ; Transition mtxel 2     ; LINE(eigenvalues.dat,  6, 2);  0.55361266E-04
match ; Eigenvalue 73          ; LINE(eigenvalues.dat, 77, 1);  0.47522186E+01
match ; Transition mtxel 73    ; LINE(eigenvalues.dat, 77, 2);  0.11626384E+03
match ; absorp0 energy 767     ; LINE(absorption_noeh.dat, 771, 1);  7.660000000
match ; absorp0 eps2 767       ; LINE(absorption_noeh.dat, 771, 2);  0.614591105
match ; absorp0 eps1 767       ; LINE(absorption_noeh.dat, 771, 3);  -0.128526569
match ; absorp0 dos 767        ; LINE(absorption_noeh.dat, 771, 4);  0.105727201
match ; absorp energy 673      ; LINE(absorption_eh.dat,  677, 1);  6.720000000
match ; absorp eps2 673        ; LINE(absorption_eh.dat,  677, 2);  0.171679781
match ; absorp eps1 673        ; LINE(absorption_eh.dat,  677, 3); -0.368883536
match ; absorp dos 673         ; LINE(absorption_eh.dat,  677, 4);  0.036846855

Precision : 4e-10
match ; Sum rule               ; GREP(absp.out, "Sum rule (BSE)", 5); 0.22660780080568704
