Quantum Package
master
Introduction
Installation
Selected Configuration Interaction
User's guide
Quick-start guide
Interfaces
Excited states
Natural orbitals
Printing the near-
FCI
wave function
Working with external plugins
Index of commands
Index of programs
Programmer's guide
Programming in the
Quantum Package
EZFIO
Developing plugins
Tutorial for creating a plugin
Tuto I: One- and two-e integrals (20 minutes)
Developping new functionals for KS or RS-DFT
Index for programmers
Appendix
Benchmarks
License
Contributors
References
Quantum Package
Index
Edit on GitHub
Index
Symbols
|
A
|
B
|
C
|
D
|
E
|
F
|
G
|
H
|
I
|
K
|
L
|
M
|
N
|
O
|
P
|
Q
|
R
|
S
|
T
|
U
|
V
|
W
Symbols
--act
qp_set_mo_class command line option
--all
qp_reset command line option
--au
qp_create_ezfio command line option
--basis
qp_create_ezfio command line option
--cancel
qp_stop command line option
--cart
qp_create_ezfio command line option
--charge
qp_create_ezfio command line option
--check
qp_edit command line option
--config
configure command line option
--core
qp_set_mo_class command line option
--del
qp_set_mo_class command line option
--dets
qp_reset command line option
--dummy
qp_create_ezfio command line option
--get-input
qp_tunnel command line option
--help
configure command line option
qp_create_ezfio command line option
qp_edit command line option
qp_export_as_tgz command line option
qp_run command line option
qp_tunnel command line option
--inact
qp_set_mo_class command line option
--install
configure command line option
--installed
qp_plugins command line option
--large
qp_set_frozen_core command line option
--mos
qp_reset command line option
--multiplicity
qp_create_ezfio command line option
--name
qp_plugins command line option
--ndet
qp_edit command line option
--output
qp_convert_output_to_ezfio command line option
qp_create_ezfio command line option
--prefix
qp_run command line option
--pseudo
qp_create_ezfio command line option
--query
qp_set_frozen_core command line option
qp_set_mo_class command line option
qp_stop command line option
--repositories
qp_plugins command line option
--repository
qp_plugins command line option
--slave
qp_run command line option
--small
qp_set_frozen_core command line option
--state
qp_edit command line option
--uninstalled
qp_plugins command line option
--virt
qp_set_mo_class command line option
-a
qp_create_ezfio command line option
qp_reset command line option
qp_set_mo_class command line option
qp_test command line option
-b
qp_create_ezfio command line option
-c
configure command line option
qp_create_ezfio command line option
qp_edit command line option
qp_set_mo_class command line option
qp_stop command line option
-d
qp_create_ezfio command line option
qp_reset command line option
qp_set_mo_class command line option
-g
qp_tunnel command line option
-h
configure command line option
qp_create_ezfio command line option
qp_edit command line option
qp_export_as_tgz command line option
qp_name command line option
qp_run command line option
qp_tunnel command line option
-i
configure command line option
qp_plugins command line option
qp_set_mo_class command line option
-l
qp_set_frozen_core command line option
-m
qp_create_ezfio command line option
qp_reset command line option
-n
qp_edit command line option
qp_plugins command line option
-o
qp_convert_output_to_ezfio command line option
qp_create_ezfio command line option
-p
qp_create_ezfio command line option
qp_run command line option
-q
qp_plugins command line option
qp_set_frozen_core command line option
qp_set_mo_class command line option
qp_stop command line option
-r
qp_name command line option
qp_plugins command line option
-s
qp_edit command line option
qp_run command line option
qp_set_frozen_core command line option
-u
qp_plugins command line option
-v
qp_set_mo_class command line option
qp_test command line option
-x
qp_create_ezfio command line option
[<provider_name>]
command line option
A
ao_basis
ao_basis command line option
ao_basis command line option
ao_basis
ao_cartesian
ao_coef
ao_expo
ao_md5
ao_nucl
ao_num
ao_power
ao_prim_num
ao_prim_num_max
ao_cartesian
ao_basis command line option
ao_coef
ao_basis command line option
ao_expo
ao_basis command line option
ao_integrals_e_n
ao_one_e_ints command line option
ao_integrals_kinetic
ao_one_e_ints command line option
ao_integrals_overlap
ao_one_e_ints command line option
ao_integrals_pseudo
ao_one_e_ints command line option
ao_integrals_threshold
ao_two_e_ints command line option
ao_md5
ao_basis command line option
mo_basis command line option
ao_nucl
ao_basis command line option
ao_num
ao_basis command line option
ao_one_e_integrals
ao_one_e_ints command line option
ao_one_e_ints command line option
ao_integrals_e_n
ao_integrals_kinetic
ao_integrals_overlap
ao_integrals_pseudo
ao_one_e_integrals
io_ao_integrals_e_n
io_ao_integrals_kinetic
io_ao_integrals_overlap
io_ao_integrals_pseudo
io_ao_one_e_integrals
ao_power
ao_basis command line option
ao_prim_num
ao_basis command line option
ao_prim_num_max
ao_basis command line option
ao_pseudo_grid
pseudo command line option
ao_two_e_erf_ints command line option
io_ao_two_e_integrals_erf
mu_erf
ao_two_e_ints command line option
ao_integrals_threshold
do_direct_integrals
io_ao_two_e_integrals
aux_quantities command line option
data_energy_proj
data_energy_var
data_one_e_dm_alpha_ao
data_one_e_dm_alpha_mo
data_one_e_dm_beta_ao
data_one_e_dm_beta_mo
B
becke_numerical_grid command line option
extra_grid_type_sgn
extra_rad_grid_type
grid_type_sgn
my_extra_grid_becke
my_grid_becke
my_n_pt_a_extra_grid
my_n_pt_a_grid
my_n_pt_r_extra_grid
my_n_pt_r_grid
n_points_extra_final_grid
n_points_final_grid
rad_grid_type
thresh_extra_grid
thresh_grid
bit_kind
determinants command line option
C
cipsi command line option
pert_2rdm
cis command line option
energy
cisd command line option
energy
command line option
[<provider_name>]
default:<str>
doc:<str>
ezfio_name:<str>
interface:<str>
size:<str>
type:<str>
configure command line option
--config
--help
--install
-c
-h
-i
convert_output_to_ezfio
qp command line option
correlation_energy_ratio_max
perturbation command line option
correlation_functional
dft_keywords command line option
create_ezfio
qp command line option
D
damping_for_rs_dft
density_for_dft command line option
data_energy_proj
aux_quantities command line option
data_energy_var
aux_quantities command line option
data_one_e_dm_alpha_ao
aux_quantities command line option
data_one_e_dm_alpha_mo
aux_quantities command line option
data_one_e_dm_beta_ao
aux_quantities command line option
data_one_e_dm_beta_mo
aux_quantities command line option
davidson command line option
davidson_sze_max
disk_based_davidson
distributed_davidson
n_det_max_full
n_states_diag
only_expected_s2
state_following
threshold_davidson
davidson_sze_max
davidson command line option
default:<str>
command line option
density_for_dft
density_for_dft command line option
density_for_dft command line option
damping_for_rs_dft
density_for_dft
no_core_density
normalize_dm
determinants command line option
bit_kind
expected_s2
mo_label
n_det
n_det_max
n_det_print_wf
n_det_qp_edit
n_int
n_states
pruning
pseudo_sym
psi_coef
psi_coef_qp_edit
psi_det
psi_det_qp_edit
read_wf
s2_eig
selection_factor
state_average_weight
target_energy
thresh_sym
threshold_generators
weight_one_e_dm
weight_selection
dft_keywords command line option
correlation_functional
exchange_functional
HF_exchange
disk_based_davidson
davidson command line option
distributed_davidson
davidson command line option
do_direct_integrals
ao_two_e_ints command line option
do_pseudo
pseudo command line option
do_pt2
perturbation command line option
doc:<str>
command line option
download
qp_plugins command line option
dress_relative_error
dressing command line option
dressing command line option
dress_relative_error
n_it_max_dressed_ci
thresh_dressed_ci
E
EDITOR
,
[1]
elec_alpha_num
electrons command line option
elec_beta_num
electrons command line option
elec_num
electrons command line option
electrons command line option
elec_alpha_num
elec_beta_num
elec_num
energy
cis command line option
cisd command line option
fci command line option
hartree_fock command line option
kohn_sham_rs command line option
scf_utils command line option
energy_iterations
iterations command line option
energy_pt2
fci command line option
environment variable
EDITOR
,
[1]
IRPF90_PATH
QP_INPUT
exchange_functional
dft_keywords command line option
expected_s2
determinants command line option
extra_grid_type_sgn
becke_numerical_grid command line option
extra_rad_grid_type
becke_numerical_grid command line option
ezfio_name:<str>
command line option
F
fci command line option
energy
energy_pt2
frozen_orb_scf
scf_utils command line option
G
get
qp command line option
grid_type_sgn
becke_numerical_grid command line option
H
h0_type
perturbation command line option
hartree_fock command line option
energy
has
qp command line option
HF_exchange
dft_keywords command line option
I
install
qp_plugins command line option
interface:<str>
command line option
io_ao_integrals_e_n
ao_one_e_ints command line option
io_ao_integrals_kinetic
ao_one_e_ints command line option
io_ao_integrals_overlap
ao_one_e_ints command line option
io_ao_integrals_pseudo
ao_one_e_ints command line option
io_ao_one_e_integrals
ao_one_e_ints command line option
io_ao_two_e_integrals
ao_two_e_ints command line option
io_ao_two_e_integrals_erf
ao_two_e_erf_ints command line option
io_mo_integrals_e_n
mo_one_e_ints command line option
io_mo_integrals_kinetic
mo_one_e_ints command line option
io_mo_integrals_pseudo
mo_one_e_ints command line option
io_mo_one_e_integrals
mo_one_e_ints command line option
io_mo_two_e_integrals
mo_two_e_ints command line option
io_mo_two_e_integrals_erf
mo_two_e_erf_ints command line option
io_nuclear_repulsion
nuclei command line option
IRPF90_PATH
iterations command line option
energy_iterations
n_det_iterations
n_iter
pt2_iterations
K
kohn_sham_rs command line option
energy
L
level_shift
scf_utils command line option
list
qp_plugins command line option
M
man
qp command line option
max_dim_diis
scf_utils command line option
mo_basis command line option
ao_md5
mo_class
mo_coef
mo_label
mo_num
mo_occ
mo_class
mo_basis command line option
mo_coef
mo_basis command line option
mo_guess_type
scf_utils command line option
mo_integrals_e_n
mo_one_e_ints command line option
mo_integrals_kinetic
mo_one_e_ints command line option
mo_integrals_pseudo
mo_one_e_ints command line option
mo_integrals_threshold
mo_two_e_ints command line option
mo_label
determinants command line option
mo_basis command line option
mo_num
mo_basis command line option
mo_occ
mo_basis command line option
mo_one_e_integrals
mo_one_e_ints command line option
mo_one_e_ints command line option
io_mo_integrals_e_n
io_mo_integrals_kinetic
io_mo_integrals_pseudo
io_mo_one_e_integrals
mo_integrals_e_n
mo_integrals_kinetic
mo_integrals_pseudo
mo_one_e_integrals
mo_pseudo_grid
pseudo command line option
mo_two_e_erf_ints command line option
io_mo_two_e_integrals_erf
mo_two_e_ints command line option
io_mo_two_e_integrals
mo_integrals_threshold
mu_erf
ao_two_e_erf_ints command line option
my_extra_grid_becke
becke_numerical_grid command line option
my_grid_becke
becke_numerical_grid command line option
my_n_pt_a_extra_grid
becke_numerical_grid command line option
my_n_pt_a_grid
becke_numerical_grid command line option
my_n_pt_r_extra_grid
becke_numerical_grid command line option
my_n_pt_r_grid
becke_numerical_grid command line option
N
n_det
determinants command line option
n_det_iterations
iterations command line option
n_det_max
determinants command line option
n_det_max_full
davidson command line option
n_det_print_wf
determinants command line option
n_det_qp_edit
determinants command line option
n_int
determinants command line option
n_it_max_dressed_ci
dressing command line option
n_it_scf_max
scf_utils command line option
n_iter
iterations command line option
n_points_extra_final_grid
becke_numerical_grid command line option
n_points_final_grid
becke_numerical_grid command line option
n_states
determinants command line option
n_states_diag
davidson command line option
no_core_density
density_for_dft command line option
normalize_dm
density_for_dft command line option
nucl_charge
nuclei command line option
nucl_charge_remove
pseudo command line option
nucl_coord
nuclei command line option
nucl_label
nuclei command line option
nucl_num
nuclei command line option
nuclear_repulsion
nuclei command line option
nuclei command line option
io_nuclear_repulsion
nucl_charge
nucl_coord
nucl_label
nucl_num
nuclear_repulsion
O
only_expected_s2
davidson command line option
P
pert_2rdm
cipsi command line option
perturbation command line option
correlation_energy_ratio_max
do_pt2
h0_type
pt2_max
pt2_relative_error
variance_max
plugins
qp command line option
pruning
determinants command line option
pseudo command line option
ao_pseudo_grid
do_pseudo
mo_pseudo_grid
nucl_charge_remove
pseudo_dz_k
pseudo_dz_kl
pseudo_grid_rmax
pseudo_grid_size
pseudo_klocmax
pseudo_kmax
pseudo_lmax
pseudo_n_k
pseudo_n_kl
pseudo_v_k
pseudo_v_kl
pseudo_dz_k
pseudo command line option
pseudo_dz_kl
pseudo command line option
pseudo_grid_rmax
pseudo command line option
pseudo_grid_size
pseudo command line option
pseudo_klocmax
pseudo command line option
pseudo_kmax
pseudo command line option
pseudo_lmax
pseudo command line option
pseudo_n_k
pseudo command line option
pseudo_n_kl
pseudo command line option
pseudo_sym
determinants command line option
pseudo_v_k
pseudo command line option
pseudo_v_kl
pseudo command line option
psi_coef
determinants command line option
psi_coef_qp_edit
determinants command line option
psi_det
determinants command line option
psi_det_qp_edit
determinants command line option
pt2_iterations
iterations command line option
pt2_max
perturbation command line option
pt2_relative_error
perturbation command line option
Q
qp command line option
convert_output_to_ezfio
create_ezfio
get
has
man
plugins
reset
run
set
set_file
set_frozen_core
set_mo_class
stop
unset_file
update
qp_convert_output_to_ezfio command line option
--output
-o
qp_create_ezfio command line option
--au
--basis
--cart
--charge
--dummy
--help
--multiplicity
--output
--pseudo
-a
-b
-c
-d
-h
-m
-o
-p
-x
qp_edit command line option
--check
--help
--ndet
--state
-c
-h
-n
-s
qp_export_as_tgz command line option
--help
-h
QP_INPUT
qp_name command line option
-h
-r
qp_plugins command line option
--installed
--name
--repositories
--repository
--uninstalled
-i
-n
-q
-r
-u
download
install
list
uninstall
update
qp_reset command line option
--all
--dets
--mos
-a
-d
-m
qp_run command line option
--help
--prefix
--slave
-h
-p
-s
qp_set_frozen_core command line option
--large
--query
--small
-l
-q
-s
qp_set_mo_class command line option
--act
--core
--del
--inact
--query
--virt
-a
-c
-d
-i
-q
-v
qp_stop command line option
--cancel
--query
-c
-q
qp_test command line option
-a
-v
qp_tunnel command line option
--get-input
--help
-g
-h
R
rad_grid_type
becke_numerical_grid command line option
read_wf
determinants command line option
reset
qp command line option
run
qp command line option
S
s2_eig
determinants command line option
scf_algorithm
scf_utils command line option
scf_utils command line option
energy
frozen_orb_scf
level_shift
max_dim_diis
mo_guess_type
n_it_scf_max
scf_algorithm
thresh_scf
threshold_diis
selection_factor
determinants command line option
set
qp command line option
set_file
qp command line option
set_frozen_core
qp command line option
set_mo_class
qp command line option
size:<str>
command line option
state_average_weight
determinants command line option
state_following
davidson command line option
stop
qp command line option
T
target_energy
determinants command line option
thresh_dressed_ci
dressing command line option
thresh_extra_grid
becke_numerical_grid command line option
thresh_grid
becke_numerical_grid command line option
thresh_scf
scf_utils command line option
thresh_sym
determinants command line option
threshold_davidson
davidson command line option
threshold_diis
scf_utils command line option
threshold_generators
determinants command line option
type:<str>
command line option
U
uninstall
qp_plugins command line option
unset_file
qp command line option
update
qp command line option
qp_plugins command line option
V
variance_max
perturbation command line option
W
weight_one_e_dm
determinants command line option
weight_selection
determinants command line option
Read the Docs
v: master
Versions
master
dev-stable
Downloads
On Read the Docs
Project Home
Builds