Test    : Silane with PARATEC (cplx)
Enabled : Yes

# There is no k-grid since Gamma-only for a molecule
# but this is to test the symmetries.
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);  221
match ; Space group (crystal)       ; GREP(kgrid.log, "symmetries of the crystal without FFT grid", 3, 2);  215
match ; Number of symmetries        ; GREP(kgrid.log, "symmetries of the crystal without FFT grid", 1, 1);  24

Unpack  : DFT_inputs.tar.gz

Executable : mf_convert_wrapper.sh
Arguments : WFN_asc WFN > wfn.out

Executable : mf_convert_wrapper.sh
Arguments : RHO_asc RHO > rho.out

Executable : mf_convert_wrapper.sh
Arguments : VXC_asc VXC > vxc.out

Command: ln -s WFN WFNq

Executable : scissors2eqp.x
Processors : serial
Arguments : WFN 0 0 0 0 0 0 > scissors2eqp.out

Executable : epsilon.cplx.x
Processors : 4
Output : eps.out
Input  : epsilon.inp

Precision : 1e-13
match ; Re chi(q1,0,0)        ; LINE(chi_converge.dat, 7, 4) ;  -0.42645312E-03
match ; Re chi(q1,0,0) extrap ; LINE(chi_converge.dat, 7, 5) ;  -0.25672189E-02
match ; epsilonInv Head       ; GREP(epsilon.log, "inverse epsilon", 7, 3);  0.67494024

# For tricking eps0sym we link eps0mat.h5 to eps0mat
#Command : if [ -f eps0mat.h5 ]; then ln -s eps0mat.h5 eps0mat ; fi

#Executable : eps0sym.cplx.x
#Arguments : eps0mat eps0mat_sym > eps0sym.out
#Precision : 0.0011
#match ; max symmetry discrepancy ; GREP(eps0sym.out, "The max error in your matrix is", 8, 0); 0.14103E-09
#Command : mv eps0mat_sym eps0mat
#Command : if [ -f eps0mat.h5 ]; then mv eps0mat_sym eps0mat.h5 ; fi
# This makes no detectable difference to the later results.

Command : ln -s WFN WFN_inner

Executable : sigma.cplx.x
Output : sig_GPP.out
Input  : sig_GPP.inp sigma.inp

Precision : 2e-5
match ; k-point 1 z-coordinate      ; GREP(sigma_hp.log, "ik =   1",  5, 0);   0.000000
match ; n2, k1 Initial Eigenvalue   ; GREP(sigma_hp.log, "ik =   1",  2, 4);  -3.894326
match ; n2, k1 Exchange             ; GREP(sigma_hp.log, "ik =   1",  4, 4); -16.063506
match ; n2, k1 Screened Exchange    ; GREP(sigma_hp.log, "ik =   1",  5, 4);   2.669430
match ; n2, k1 VXC                  ; GREP(sigma_hp.log, "ik =   1",  8, 4); -11.317655
match ; n2, k1 Coulomb Hole         ; GREP(sigma_hp.log, "ik =   1",  6, 4);  -2.360319
match ; n2, k1 Linear QP Correction ; GREP(sigma_hp.log, "ik =   1", 10, 4);  -8.069760

match ; n4 x n8 k1 Re Exchange      ; GREP(sigma_hp.log, "4   8   6   real",  5, 0);  -0.835207
match ; n4 x n8 k1 Im Exchange      ; GREP(sigma_hp.log, "4   8   6   imag",  5, 0);   0.427935
match ; n4 x n8 k1 Re SX-X          ; GREP(sigma_hp.log, "4   8   6   real",  6, 0);   0.116464
match ; n4 x n8 k1 Im SX-X          ; GREP(sigma_hp.log, "4   8   6   imag",  6, 0);  -0.059673
match ; n4 x n8 k1 Re Coulomb Hole  ; GREP(sigma_hp.log, "4   8   6   real",  7, 0);   0.152130
match ; n4 x n8 k1 Im Coulomb Hole  ; GREP(sigma_hp.log, "4   8   6   imag",  7, 0);  -0.077947
match ; n4 x n8 k1 Re VXC           ; GREP(sigma_hp.log, "4   8   6   real",  9, 0);  -0.471388
match ; n4 x n8 k1 Im VXC           ; GREP(sigma_hp.log, "4   8   6   imag",  9, 0);   0.241525

Command : mv sigma_hp.log sig_hp_GPP.log
Command : ln -s  WFN  WFN_co
Command : ln -sf WFNq WFN_fi

Executable : kernel.cplx.x
Output : kernel.out
Input  : kernel.inp

Precision : 1e-10
match ; Norm of head; GREP(kernel.out, " - Head :", 4); 4.898979485566E+0000
match ; Norm of wing; GREP(kernel.out, " - Wing :", 4); 0.000000000000E+0000
match ; Norm of body; GREP(kernel.out, " - Body :", 4); 5.986383274212E+0000
match ; Norm of x   ; GREP(kernel.out, " - X    :", 4); 7.989403004200E+0000

# BSE with momentum operator
Executable : absorption.cplx.x
Output : absp_mom.out
Input  : absp_mom.inp absorption.inp

Precision : 1e-5
match ; Number of eigenvalues  ; GREP(eigenvalues.dat, "# neig  = ", 4); 24

# most of the excitons are three-fold degenerate, and only the sum squared of their
# mtxels is invariant to unitary rotations, so that is the best thing to test.
Executable : sum_degenerate_excitons.py
Arguments : > eigenvalues_mom_sum.dat

match ; Eigenvalue 1           ; LINE(eigenvalues_mom_sum.dat, 2, 1);  -1.313862
match ; Transition mtxel 1     ; LINE(eigenvalues_mom_sum.dat, 2, 3);   3.897099
match ; Eigenvalue 6           ; LINE(eigenvalues_mom_sum.dat, 7, 1);   3.711824
match ; Transition mtxel 6     ; LINE(eigenvalues_mom_sum.dat, 7, 3);   0.000000

Command : mv eigenvalues.dat eigenvalues_mom.dat

# BSE with momentum operator and no skip_interpolation
Executable : absorption.cplx.x
Output : absp_mom_ns.out
Input  : absp_mom_ns.inp absorption.inp

Precision : 1e-5
match ; Number of eigenvalues  ; GREP(eigenvalues.dat, "# neig  = ", 4); 24

# most of the excitons are three-fold degenerate, and only the sum squared of their
# mtxels is invariant to unitary rotations, so that is the best thing to test.
Executable : sum_degenerate_excitons.py
Arguments : > eigenvalues_mom_sum_ns.dat

match ; Eigenvalue 1           ; LINE(eigenvalues_mom_sum_ns.dat, 2, 1);  -1.313862
match ; Transition mtxel 1     ; LINE(eigenvalues_mom_sum_ns.dat, 2, 3);   3.897099
match ; Eigenvalue 6           ; LINE(eigenvalues_mom_sum_ns.dat, 7, 1);   3.711824
match ; Transition mtxel 6     ; LINE(eigenvalues_mom_sum_ns.dat, 7, 3);   0.000000

Command : mv eigenvalues.dat eigenvalues_mom_ns.dat

# BSE with momentum operator and scissor corrections
Executable : absorption.cplx.x
Output : absp_scis.out
Input  : absp_scis.inp absorption.inp

match ; Number of eigenvalues  ; GREP(eigenvalues.dat, "# neig  = ", 4); 24

Executable : sum_degenerate_excitons.py
Arguments : > eigenvalues_scis_sum.dat

match ; Eigenvalue 1           ; LINE(eigenvalues_scis_sum.dat, 2, 1);   1.919104
match ; Transition mtxel 1     ; LINE(eigenvalues_scis_sum.dat, 2, 3);   3.739433
match ; Eigenvalue 6           ; LINE(eigenvalues_scis_sum.dat, 7, 1);   7.858465
match ; Transition mtxel 6     ; LINE(eigenvalues_scis_sum.dat, 7, 3);   0.000000

Command : mv eigenvalues.dat eigenvalues_scis.dat

Executable : eqp.py
Arguments : eqp1 sig_hp_GPP.log eqp.dat > eqp.out

match ; LDA Eigenvalue 6       ; LINE(eqp.dat, 7, 3);  4.422291000
match ; GW  Eigenvalue 6       ; LINE(eqp.dat, 7, 4);  8.753550000

# BSE with momentum operator and EQP corrections
Executable : absorption.cplx.x
Output : absp_eqp.out
Input  : absp_eqp.inp absorption.inp

match ; Number of eigenvalues  ; GREP(eigenvalues.dat, "# neig  = ", 4); 24

Executable : sum_degenerate_excitons.py
Arguments : > eigenvalues_eqp_sum.dat

match ; Eigenvalue 1           ; LINE(eigenvalues_eqp_sum.dat, 2, 1);   6.739186
match ; Transition mtxel 1     ; LINE(eigenvalues_eqp_sum.dat, 2, 3);   3.731551
match ; Eigenvalue 6           ; LINE(eigenvalues_eqp_sum.dat, 7, 1);  12.586518
match ; Transition mtxel 6     ; LINE(eigenvalues_eqp_sum.dat, 7, 3);   0.000000
Precision : 1e-10

Command : mv eigenvalues.dat eigenvalues_eqp.dat

# Epsilon Sphere

Executable : epsilon.cplx.x
Processors : 4
Output : eps_sphere.out
Input  : eps_sphere.inp epsilon.inp

Precision : 1e-13
match ; Re chi(q1,0,0)        ; LINE(chi_converge.dat, 7, 4) ;  -0.42645312E-03
match ; Re chi(q1,0,0) extrap ; LINE(chi_converge.dat, 7, 5) ;  -0.25672189E-02
match ; epsilonInv Head       ; GREP(epsilon.log, "inverse epsilon", 7, 3);  0.89172414

# Treating first valence state as a core state to be excluded in the epsilon and sigma
# summations.
Executable : epsilon.cplx.x
Processors : 4
Output : eps_core_excl.out
Input  : epsilon_core_excl.inp epsilon.inp

Precision : 1e-13
match ; Re chi(q1,0,0)        ; LINE(chi_converge.dat, 7, 4) ;  -0.36942140E-03
match ; Re chi(q1,0,0) extrap ; LINE(chi_converge.dat, 7, 5) ;  -0.22212688E-02
match ; epsilonInv Head       ; GREP(epsilon.log, "inverse epsilon", 7, 3);  0.71857740

Executable : sigma.cplx.x
Output : sig_GPP_core_excl.out
Input  : sig_GPP_core_excl.inp sigma.inp

Precision : 2e-5
match ; k-point 1 z-coordinate      ; GREP(sigma_hp.log, "ik =   1",  5, 0);   0.000000
match ; n2, k1 Initial Eigenvalue   ; GREP(sigma_hp.log, "ik =   1",  2, 4);  -3.894326
match ; n2, k1 Exchange             ; GREP(sigma_hp.log, "ik =   1",  4, 4); -13.840505
match ; n2, k1 Screened Exchange    ; GREP(sigma_hp.log, "ik =   1",  5, 4);   1.409855
match ; n2, k1 VXC                  ; GREP(sigma_hp.log, "ik =   1",  8, 4); -11.317655
match ; n2, k1 Coulomb Hole         ; GREP(sigma_hp.log, "ik =   1",  6, 4);  -1.522058
match ; n2, k1 Linear QP Correction ; GREP(sigma_hp.log, "ik =   1", 10, 4);  -6.425563

match ; n4 x n8 k1 Re Exchange      ; GREP(sigma_hp.log, "4   8   6   real",  5, 0);  -0.978198
match ; n4 x n8 k1 Im Exchange      ; GREP(sigma_hp.log, "4   8   6   imag",  5, 0);   0.501200
match ; n4 x n8 k1 Re SX-X          ; GREP(sigma_hp.log, "4   8   6   real",  6, 0);   0.411171
match ; n4 x n8 k1 Im SX-X          ; GREP(sigma_hp.log, "4   8   6   imag",  6, 0);  -0.210672
match ; n4 x n8 k1 Re Coulomb Hole  ; GREP(sigma_hp.log, "4   8   6   real",  7, 0);  -0.108768
match ; n4 x n8 k1 Im Coulomb Hole  ; GREP(sigma_hp.log, "4   8   6   imag",  7, 0);   0.055730
match ; n4 x n8 k1 Re VXC           ; GREP(sigma_hp.log, "4   8   6   real",  9, 0);  -0.471388
match ; n4 x n8 k1 Im VXC           ; GREP(sigma_hp.log, "4   8   6   imag",  9, 0);   0.241525

Command : mv sigma_hp.log sig_hp_GPP_core_excl.log