TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2025-01-03 18:16:28 +01:00
Code Issues Projects Releases Wiki Activity

Improved doc for context. #32

Browse Source
This commit is contained in:
v1j4y 2021-10-04 15:43:41 +02:00
parent d8dea5e855
commit f3a3c8f0b1
1 changed files with 2 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

9
org/qmckl_mo.org
View File

@ -80,13 +80,8 @@ int main() {
|---------------------+--------------------+--------------------------------------------------------------| |---------------------+--------------------+--------------------------------------------------------------|
| ~type~ | | Gaussian (~'G'~) or Slater (~'S'~) | | ~type~ | | Gaussian (~'G'~) or Slater (~'S'~) |
| ~nucleus_index~ | ~[nucl_num]~ | Index of the first shell of each nucleus | | ~mo_num~ | | Number of MOs |
| ~nucleus_shell_num~ | ~[nucl_num]~ | Number of shells per nucleus | | ~coefficient~ | ~[ao_num, mo_num]~ | Orbital coefficients |
| ~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 |
Computed data: Computed data: