PTEROSOR/QuAcK
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few modifs

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This commit is contained in:
Abdallah Ammar 2024-08-31 13:30:34 +02:00
parent a44839e67d
commit 294ff753ac
2 changed files with 4 additions and 4 deletions
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4
src/utils/non_sym_diag.f90
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@ -3,7 +3,7 @@
subroutine diagonalize_nonsym_matrix(N, A, L, e_re, thr_d, thr_nd, thr_deg, imp_bio, verbose) subroutine diagonalize_nonsym_matrix(N, A, L, e_re, thr_d, thr_nd, thr_deg, imp_bio, verbose)
! Diagonalize a non-symmetric matrix ! Diagonalize a non-symmetric matrix A
! !
! Output ! Output
! right-eigenvectors are saved in A ! right-eigenvectors are saved in A
@ -278,7 +278,7 @@ subroutine check_biorthog_binormalize(n, m, Vl, Vr, thr_d, thr_nd, stop_ifnot)
do i = 1, m do i = 1, m
if(S(i,i) <= 0.d0) then if(S(i,i) <= 0.d0) then
print *, ' overap negative' print *, ' negative overlap !'
print *, i, S(i,i) print *, i, S(i,i)
exit exit
endif endif

4
tests/lunch_bench.py
View File

@ -123,7 +123,7 @@ class Quack_Job:
sys.stdout.flush() sys.stdout.flush()
idx = (idx + 1) % len(spinner) idx = (idx + 1) % len(spinner)
time.sleep(0.05) time.sleep(0.05)
stdout_col(f'\r Testing {self.methd} ({self.basis}) \n', "cyan") stdout_col(f'\r Testing {self.methd} ({self.basis}) \n\n', "cyan")
done_event = threading.Event() done_event = threading.Event()
spinner_thread = threading.Thread(target=display_spinner) spinner_thread = threading.Thread(target=display_spinner)
@ -180,7 +180,7 @@ class Quack_Job:
else: else:
diff = abs(data_new[key] - data_ref[key]) / (1e-15 + abs(data_ref[key])) diff = abs(data_new[key] - data_ref[key]) / (1e-15 + abs(data_ref[key]))
if(diff <= THRESH): if(diff <= THRESH):
print_col(f" 🙂 {key}: ✔️ ", "green") print_col(f" 🙂 {key}", "green")
else: else:
print_col(f" ☹️ {key}: ❌ {data_ref[key]} ≠ {data_new[key]}", "red") print_col(f" ☹️ {key}: ❌ {data_ref[key]} ≠ {data_new[key]}", "red")
except FileNotFoundError: except FileNotFoundError: