main program of XMOLECULE: an integrated toolkit for X-ray and molecular physics
| Type | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|
| type(param) | :: | p |
parameters |
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| type(atom_set), | allocatable | :: | a(:) |
atom structures |
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| type(grid3d) | :: | g |
molecular grid |
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| type(basis) | :: | b |
basis functions |
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| type(wf_data) | :: | f |
wave function data |
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| type(process_data) | :: | s |
process data |
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| character(len=2048) | :: | filename |
filename variable |
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| integer | :: | i | ||||
| real | :: | t_time(0:14) |
CPU time table -------------------- |
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| real | :: | time_sum |
CPU time table -------------------- |
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| integer, | parameter | :: | t_prt | = | 1 |
read and print data |
| integer, | parameter | :: | t_a | = | 2 |
construct atom set |
| integer, | parameter | :: | t_mg | = | 3 |
construct molecular grid |
| integer, | parameter | :: | t_b | = | 4 |
construct basis set |
| integer, | parameter | :: | t_teint | = | 5 |
precalculate GTO integrals |
| integer, | parameter | :: | t_wf | = | 6 |
construct WF_data |
| integer, | parameter | :: | t_scf | = | 7 |
SCF procedure |
| integer, | parameter | :: | t_ci | = | 8 |
CI procedure |
| integer, | parameter | :: | t_r | = | 9 |
calculate rate and cross section |
| integer, | parameter | :: | t_pop | = | 10 |
population analysis |
| integer, | parameter | :: | t_gr | = | 11 |
gradient calculation |
| integer, | parameter | :: | t_og | = | 12 |
orbital gradient calculation |
| integer, | parameter | :: | t_s | = | 13 |
scattering calculation |
| integer, | parameter | :: | t_cs | = | 14 |
compton calculation |
| integer, | parameter | :: | t_es | = | 14 |
Electron scattering calculation |
| integer, | parameter | :: | t_whes | = | 14 |
Waller Hartree electron scattering calculation |
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| character(len=*), | intent(in) | :: | string | |||
| real, | intent(in) | :: | time | |||
| real, | intent(in) | :: | time_s |