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new format for integrals write in file

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This commit is contained in:
Antoine Marie 2023-09-08 11:02:51 +02:00
parent 324298fd84
commit 2ae4f95500
1 changed files with 2 additions and 2 deletions
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PyDuck.py
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@ -96,7 +96,7 @@ def write_matrix_to_file(matrix,size,file,cutoff=1e-15):
for i in range(size): for i in range(size):
for j in range(i,size): for j in range(i,size):
if abs(matrix[i][j]) > cutoff: if abs(matrix[i][j]) > cutoff:
f.write(str(i+1)+' '+str(j+1)+' '+"{}".format(matrix[i][j])) f.write(str(i+1)+' '+str(j+1)+' '+"{:.16E}".format(matrix[i][j]))
f.write('\n') f.write('\n')
f.close() f.close()
@ -125,7 +125,7 @@ def write_tensor_to_file(tensor,size,file,cutoff=1e-15):
for k in range(i,size): for k in range(i,size):
for l in range(j,size): for l in range(j,size):
if abs(tensor[i][k][j][l]) > cutoff: if abs(tensor[i][k][j][l]) > cutoff:
f.write(str(i+1)+' '+str(j+1)+' '+str(k+1)+' '+str(l+1)+' '+"{}".format(tensor[i][k][j][l])) f.write(str(i+1)+' '+str(j+1)+' '+str(k+1)+' '+str(l+1)+' '+"{:.16E}".format(tensor[i][k][j][l]))
f.write('\n') f.write('\n')
f.close() f.close()