From 804720b1f15d63b1de2d6c210b589ec2e45aebb2 Mon Sep 17 00:00:00 2001 From: atXY Date: Fri, 24 Mar 2023 11:43:26 +0800 Subject: [PATCH] fix: minor bug with basic_gga --- docs/source/qcbasic/basic_gga.ipynb | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/source/qcbasic/basic_gga.ipynb b/docs/source/qcbasic/basic_gga.ipynb index 3073c8c..bb2ee68 100644 --- a/docs/source/qcbasic/basic_gga.ipynb +++ b/docs/source/qcbasic/basic_gga.ipynb @@ -1471,7 +1471,7 @@ "ao = np.zeros((20, ngrid, nao))\n", "g_start, g_end, g_mem = 0, 0, 2000\n", "for inner_ao, _, _, _ in ni.block_loop(mol, grids, nao, 3, g_mem):\n", - " g_end = g_start + ao.shape[1]\n", + " g_end = g_start + inner_ao.shape[1]\n", " ao[:, g_start:g_end, :] = inner_ao\n", " g_start = g_end" ]