From f3a3c8f0b159000719bb18c3d819febc5563eb49 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Mon, 4 Oct 2021 15:43:41 +0200 Subject: [PATCH] Improved doc for context. #32 --- org/qmckl_mo.org | 9 ++------- 1 file changed, 2 insertions(+), 7 deletions(-) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index a884ed6..331be69 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -80,13 +80,8 @@ int main() { |---------------------+--------------------+--------------------------------------------------------------| | ~type~ | | Gaussian (~'G'~) or Slater (~'S'~) | - | ~nucleus_index~ | ~[nucl_num]~ | Index of the first shell of each nucleus | - | ~nucleus_shell_num~ | ~[nucl_num]~ | Number of shells per nucleus | - | ~ao_num~ | | Number of AOs | - | ~ao_cartesian~ | | If true, use polynomials. Otherwise, use spherical harmonics | - | ~ao_factor~ | ~[ao_num]~ | Normalization factor of the AO | - | ~ao_shell~ | ~[ao_num]~ | For each AO, specify to which shell it belongs | - | ~coefficient~ | ~[mo_num, ao_num]~ | Orbital coefficients | + | ~mo_num~ | | Number of MOs | + | ~coefficient~ | ~[ao_num, mo_num]~ | Orbital coefficients | Computed data: