contains atom information
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| integer, | public | :: | i_nuc | ||||
| real(kind=long), | public | :: | x | ||||
| real(kind=long), | public | :: | y | ||||
| real(kind=long), | public | :: | z | ||||
| integer, | public | :: | charge | ||||
| real(kind=long), | public | :: | fcharge | ||||
| real(kind=long), | public | :: | sigma | ||||
| character(len=6), | public | :: | label | ||||
| integer, | public | :: | n_r | ||||
| integer, | public | :: | n_ang | ||||
| integer, | public | :: | lmax_ang | ||||
| real(kind=long), | public | :: | rmax | ||||
| real(kind=long), | public | :: | mapping_l | ||||
| real(kind=long), | public, | allocatable | :: | y_lm(:,:) | |||
| type(grid), | public | :: | radial | ||||
| type(angular_grid), | public | :: | angular | ||||
| integer, | public | :: | n_nao | ||||
| real(kind=long), | public, | allocatable | :: | u_ao(:,:) | |||
| real(kind=long), | public, | allocatable | :: | d2_ao(:,:) | |||
| real(kind=long), | public, | allocatable | :: | dao_dr(:,:) | |||
| integer, | public, | allocatable | :: | n_ao(:) | |||
| integer, | public, | allocatable | :: | l_ao(:) | |||
| integer, | public | :: | n_orb | ||||
| integer, | public, | allocatable | :: | config(:,:) |
atomic configuration config(i,1) -> quantum number n config(i,2) -> quantum number l config(i,3) -> occupation number |
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| character(len=80), | public | :: | nao_name |
the basis name printed out Basis functions to be read in read_molecule_param() -------------------- We employ NAO (Numerical Atomic Orbital) as basis functions for molecular calculations. N_nao_table(:,:) : specifying # of NAO functions per l and each atom (0:MAX_lmax,1:N_nuc) where MAX_lmax = max. of lmax for all atoms Remember that 2s1p means two s orbitals and one p orbital, so # of basis functions becomes 5!!! N_basis : total # of basis functions, considering l EXAMPLE of basis_string 2s1p at i-th atom: two s orbitals and one p orbitals (px, py, pz) N_nao = 3; N_basis = 21 + 13 = 5 N_nao_table(l=0,i) = 2; N_nao_table(l=1,i) = 1 5s3p1d at i-th atom: 5 s orbitals, 3 p orbitals, and 1 d orbital N_nao = 9; N_basis = 51 + 33 + 1*5 = 19 N_nao_table(0:2,i) = ( 5 3 1 ) EXAMPLE of the NAO basis function file: 200 1.0 50.0 # N_AG, L_AG, rmax_AG 2 5 # lmax and how many NAOs for given l ... (5 lines with 200 NAO values at 200 radial grid points for l=0) ... (5 lines with 200 NAO values at 200 radial grid points for l=1) ... (5 lines with 200 NAO values at 200 radial grid points for l=2) EOF |
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| integer, | public, | allocatable | :: | n_nao_table(:) | |||
| character(len=512), | public | :: | hole_string | ||||
| character(len=512), | public | :: | conf_string | ||||
| character(len=512), | public | :: | nao_file_nuc | ||||
| character(len=512), | public | :: | auger_file_nuc | ||||
| character(len=512), | public | :: | tdipole_file_nuc | ||||
| integer, | public | :: | sym_op_pair(8) |
symmetry operations pairs contains for every defined symmetry operation (i=1..8) the atom index to which the specific atom is translated under the symmetry operation i ( or -1 if symmetry operation does change the molecule ). Symmetry operations are: 1 E : identity 2 C2X : 180 degree rotation around X axis 3 C2Y : 180 degree rotation around Y axis 4 C2Z : 180 degree rotation around Z axis 5 i : inversion 6 SIGXY: reflection on XY plane 7 SIGXZ: reflection on XZ plane 8 SIGYZ: reflection on YZ plane |