mirror of
https://gitlab.com/scemama/eplf
synced 2024-12-22 20:35:30 +01:00
66 lines
2.7 KiB
Plaintext
66 lines
2.7 KiB
Plaintext
electrons
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elec_alpha_num integer
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elec_beta_num integer
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elec_num integer = electrons_elec_alpha_num + electrons_elec_beta_num
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nuclei
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nucl_num integer
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nucl_charge real (nuclei_nucl_num)
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nucl_coord real (nuclei_nucl_num,3)
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determinants
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det_num integer
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det_occ integer (electrons_elec_alpha_num-mo_basis_mo_closed_num,determinants_det_num,2)
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det_coef real (determinants_det_num)
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ao_basis
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ao_num integer
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ao_prim_num integer (ao_basis_ao_num)
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ao_nucl integer (ao_basis_ao_num)
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ao_power integer (ao_basis_ao_num,3)
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ao_prim_num_max integer = maxval(ao_basis_ao_prim_num)
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ao_coef real (ao_basis_ao_num,ao_basis_ao_prim_num_max)
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ao_expo real (ao_basis_ao_num,ao_basis_ao_prim_num_max)
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mo_basis
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mo_tot_num integer
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mo_coef real (ao_basis_ao_num,mo_basis_mo_tot_num)
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mo_classif character (mo_basis_mo_tot_num)
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mo_closed_num integer =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'c')
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mo_active_num integer =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'a')
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mo_virtual_num integer =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'v')
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mo_energy real (mo_basis_mo_tot_num)
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mo_occ real (mo_basis_mo_tot_num)
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grid
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point_num integer (3)
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step_size real (3)
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origin real (3)
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opposite real (3)
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num_x integer = at(grid_point_num,1)
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num_y integer = at(grid_point_num,2)
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num_z integer = at(grid_point_num,3)
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grid_data
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eplf real (grid_num_x,grid_num_y,grid_num_z)
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eplf_grad real (grid_num_x,grid_num_y,grid_num_z,4)
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eplf_lapl real (grid_num_x,grid_num_y,grid_num_z)
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elf real (grid_num_x,grid_num_y,grid_num_z)
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elf_grad real (grid_num_x,grid_num_y,grid_num_z,4)
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elf_lapl real (grid_num_x,grid_num_y,grid_num_z)
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density real (grid_num_x,grid_num_y,grid_num_z)
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density_grad real (grid_num_x,grid_num_y,grid_num_z,4)
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density_lapl real (grid_num_x,grid_num_y,grid_num_z)
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compute
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eplf logical
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eplf_grad logical
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eplf_lapl logical
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elf logical
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elf_grad logical
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elf_lapl logical
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density logical
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density_grad logical
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density_lapl logical
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