2009-10-12 17:37:07 +02:00
|
|
|
electrons
|
|
|
|
|
elec_alpha_num integer
|
|
|
|
|
elec_beta_num integer
|
|
|
|
|
elec_num integer = electrons_elec_alpha_num + electrons_elec_beta_num
|
|
|
|
|
|
|
|
|
|
nuclei
|
|
|
|
|
nucl_num integer
|
|
|
|
|
nucl_charge real (nuclei_nucl_num)
|
|
|
|
|
nucl_coord real (nuclei_nucl_num,3)
|
|
|
|
|
|
|
|
|
|
determinants
|
|
|
|
|
det_num integer
|
2010-04-28 16:07:18 +02:00
|
|
|
det_occ integer (electrons_elec_alpha_num-mo_basis_mo_closed_num,determinants_det_num,2)
|
2009-10-12 17:37:07 +02:00
|
|
|
det_coef real (determinants_det_num)
|
|
|
|
|
|
|
|
|
|
ao_basis
|
|
|
|
|
ao_num integer
|
|
|
|
|
ao_prim_num integer (ao_basis_ao_num)
|
|
|
|
|
ao_nucl integer (ao_basis_ao_num)
|
|
|
|
|
ao_power integer (ao_basis_ao_num,3)
|
|
|
|
|
ao_prim_num_max integer = maxval(ao_basis_ao_prim_num)
|
|
|
|
|
ao_coef real (ao_basis_ao_num,ao_basis_ao_prim_num_max)
|
|
|
|
|
ao_expo real (ao_basis_ao_num,ao_basis_ao_prim_num_max)
|
|
|
|
|
|
|
|
|
|
mo_basis
|
|
|
|
|
mo_tot_num integer
|
|
|
|
|
mo_coef real (ao_basis_ao_num,mo_basis_mo_tot_num)
|
|
|
|
|
mo_classif character (mo_basis_mo_tot_num)
|
|
|
|
|
mo_closed_num integer =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'c')
|
|
|
|
|
mo_active_num integer =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'a')
|
|
|
|
|
mo_virtual_num integer =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'v')
|
|
|
|
|
mo_energy real (mo_basis_mo_tot_num)
|
|
|
|
|
mo_occ real (mo_basis_mo_tot_num)
|
|
|
|
|
|
|
|
|
|
grid
|
|
|
|
|
point_num integer (3)
|
|
|
|
|
step_size real (3)
|
|
|
|
|
origin real (3)
|
|
|
|
|
opposite real (3)
|
2009-12-04 16:14:23 +01:00
|
|
|
num_x integer = at(grid_point_num,1)
|
|
|
|
|
num_y integer = at(grid_point_num,2)
|
|
|
|
|
num_z integer = at(grid_point_num,3)
|
2009-11-06 00:27:24 +01:00
|
|
|
|
2011-03-23 15:49:40 +01:00
|
|
|
density_matrix
|
|
|
|
|
one real (mo_basis_mo_active_num,mo_basis_mo_active_num,2)
|
|
|
|
|
two_num integer
|
2011-03-23 16:25:48 +01:00
|
|
|
two_indice integer (4,density_matrix_two_num)
|
2011-03-23 15:49:40 +01:00
|
|
|
two_value real (2,density_matrix_two_num)
|
|
|
|
|
|
2009-11-06 00:27:24 +01:00
|
|
|
grid_data
|
|
|
|
|
eplf real (grid_num_x,grid_num_y,grid_num_z)
|
|
|
|
|
eplf_grad real (grid_num_x,grid_num_y,grid_num_z,4)
|
|
|
|
|
eplf_lapl real (grid_num_x,grid_num_y,grid_num_z)
|
|
|
|
|
elf real (grid_num_x,grid_num_y,grid_num_z)
|
|
|
|
|
elf_grad real (grid_num_x,grid_num_y,grid_num_z,4)
|
|
|
|
|
elf_lapl real (grid_num_x,grid_num_y,grid_num_z)
|
|
|
|
|
density real (grid_num_x,grid_num_y,grid_num_z)
|
|
|
|
|
density_grad real (grid_num_x,grid_num_y,grid_num_z,4)
|
|
|
|
|
density_lapl real (grid_num_x,grid_num_y,grid_num_z)
|
2010-06-23 18:29:18 +02:00
|
|
|
elf_partition real (grid_num_x,grid_num_y,grid_num_z)
|
2010-06-24 10:40:51 +02:00
|
|
|
eplf_partition real (grid_num_x,grid_num_y,grid_num_z)
|
|
|
|
|
density_partition real (grid_num_x,grid_num_y,grid_num_z)
|
2009-11-06 00:27:24 +01:00
|
|
|
|
|
|
|
|
compute
|
2010-06-22 15:59:15 +02:00
|
|
|
nproc integer
|
2009-11-06 00:27:24 +01:00
|
|
|
eplf logical
|
|
|
|
|
eplf_grad logical
|
|
|
|
|
eplf_lapl logical
|
|
|
|
|
elf logical
|
|
|
|
|
elf_grad logical
|
|
|
|
|
elf_lapl logical
|
|
|
|
|
density logical
|
|
|
|
|
density_grad logical
|
|
|
|
|
density_lapl logical
|
2010-06-23 15:57:49 +02:00
|
|
|
elf_partition logical
|
2010-06-24 10:40:51 +02:00
|
|
|
eplf_partition logical
|
|
|
|
|
density_partition logical
|
2009-10-12 17:37:07 +02:00
|
|
|
|
