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Forgot offset in example

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Anthony Scemama 2024-11-21 09:46:36 +01:00
parent 0a6a537f97
commit a7c92b6903
1 changed files with 2 additions and 0 deletions
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docs/examples.org
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@ -491,6 +491,7 @@ feof = False
W = np.zeros( (n,n,n,n) ) W = np.zeros( (n,n,n,n) )
while not feof: while not feof:
buffer_index, buffer_values, icount, feof = trexio.read_mo_2e_int_eri(f, offset, icount) buffer_index, buffer_values, icount, feof = trexio.read_mo_2e_int_eri(f, offset, icount)
offset += icount
for m in range(icount): for m in range(icount):
i, j, k, l = buffer_index[m] i, j, k, l = buffer_index[m]
W[i,j,k,l] = buffer_values[m] W[i,j,k,l] = buffer_values[m]
@ -515,6 +516,7 @@ feof = False
G = np.zeros( (n,n,n,n) ) G = np.zeros( (n,n,n,n) )
while not feof: while not feof:
buffer_index, buffer_values, icount, feof = trexio.read_rdm_2e(f, offset, icount) buffer_index, buffer_values, icount, feof = trexio.read_rdm_2e(f, offset, icount)
offset += icount
for m in range(icount): for m in range(icount):
i, j, k, l = buffer_index[m] i, j, k, l = buffer_index[m]
G[i,j,k,l] = buffer_values[m] G[i,j,k,l] = buffer_values[m]