mirror of
https://github.com/LCPQ/quantum_package
synced 2024-09-27 03:51:01 +02:00
Merge branch 'toto' of https://github.com/eginer/quantum_package into toto
This commit is contained in:
Emmanuel Giner
commit
4ba780b15b
@ -68,9 +68,11 @@
|
||||
.. |QMC| replace:: :abbr:`QMC (Quantum Monte Carlo)`
|
||||
.. |rst| replace:: :abbr:`RST (ReStructured Text)`
|
||||
.. |SCF| replace:: :abbr:`SCF (Self Consistent Field)`
|
||||
.. |RSH| replace:: :abbr:`RSH (Range-Separated-Hybrids)`
|
||||
.. |RSH| replace:: :abbr:`RSH (Range Separated Hybrids)`
|
||||
.. |RSDFT| replace:: :abbr:`RSDFT (Range Separated Density Functional Theory)`
|
||||
.. |KS-DFT| replace:: :abbr:`KS-DFT (Kohn-Sham Density Functional Theory)`
|
||||
.. |sCI| replace:: :abbr:`sCI (Selected-CI)`
|
||||
.. |WFT| replace:: :abbr:`WFT (Wave Function Theory)`
|
||||
.. |CASSCF| replace:: |CAS| - |SCF|
|
||||
.. |FCIQMC| replace:: |FCI| - |QMC|
|
||||
|
||||
|
||||
@ -12,15 +12,16 @@ What it is
|
||||
==========
|
||||
|
||||
The |qp| is an open-source programming environment for quantum chemistry,
|
||||
especially for `wave function theory <https://en.wikipedia.org/wiki/Ab_initio_quantum_chemistry_methods>`_ (WFT).
|
||||
especially for `wave function theory <https://en.wikipedia.org/wiki/Ab_initio_quantum_chemistry_methods>`_ (|WFT|).
|
||||
The main goal is the development of selected configuration interaction |sCI|
|
||||
methods and multi-reference perturbation theory |MRPT| in the
|
||||
determinant-driven paradigm. It also contains the very basics of Kohn-Sham `density functional theory <https://en.wikipedia.org/wiki/Density_functional_theory>`_ |KS-DFT| and `range-separated hybrids <https://aip.scitation.org/doi/10.1063/1.1383587>`_ |RSH|.
|
||||
|
||||
Regarding the The determinant-driven framework allows the programmer to include any arbitrary set of
|
||||
The determinant-driven framework allows the programmer to include any arbitrary set of
|
||||
determinants in the variational space, and thus gives a complete freedom in the methodological
|
||||
development. The basics of RSH together with the WFT framework also allow a simple coupling between DFT and WFT calculations (see the plugins of `<https://gitlab.com/eginer/qp_plugins_eginer>`_)
|
||||
All the programs are developed with the `IRPF90`_ code generator, which simplifies
|
||||
development. The basic ingredients of |RSH| together with those of the |WFT| framework available in the |qp| library allows one to easily develop range-separated DFT (|RSDFT|) approaches (see for instance the plugins at `<https://gitlab.com/eginer/qp_plugins_eginer>`_).
|
||||
|
||||
All the programs are developed with the `IRPF90`_ code generator, which considerably simplifies
|
||||
the collaborative development, and the development of new features.
|
||||
|
||||
|
||||
@ -29,13 +30,13 @@ What it is not
|
||||
==============
|
||||
|
||||
The |qp| is *not* a general purpose quantum chemistry program.
|
||||
First of all, it is a library. The users of the |qp| should develop
|
||||
their own programs.
|
||||
First of all, it is a *library* to develop new theories and algorithms in quantum chemistry.
|
||||
Therefore, beside the use of the programs of the core modules, the users of the |qp| should develop their own programs.
|
||||
|
||||
The |qp| has been designed specifically for sCI, so all the
|
||||
The |qp| has been designed specifically for |sCI|, so all the
|
||||
algorithms which are programmed are not adapted to run SCF or DFT calculations
|
||||
on thousands of atoms. Currently, the systems targeted have less than 600
|
||||
molecular orbitals.
|
||||
molecular orbitals. This limit is due to the memory bottleneck induced by the storring of the two-electron integrals (see ``mo_two_e_integrals`` and ``ao_two_e_integrals``).
|
||||
|
||||
The |qp| is *not* a massive production code. For conventional
|
||||
methods such as Hartree-Fock, CISD or MP2, the users are recommended to use the
|
||||
|
||||
@ -102,6 +102,8 @@ The determinants in |SetDI| will be characterized as **internal**.
|
||||
the wave function, low |EPT|, ...).
|
||||
|
||||
|
||||
Of course, such a procedure can be applied on any state and therefore can allow to treat both ground and excited states.
|
||||
|
||||
|
||||
Approximations to accelerate the selection
|
||||
------------------------------------------
|
||||
|
||||
@ -37,6 +37,12 @@ EZFIO parameters
|
||||
|
||||
Default: 1000000
|
||||
|
||||
.. option:: n_det_print_wf
|
||||
|
||||
Maximum number of determinants to be printed with the program print_wf
|
||||
|
||||
Default: 10000
|
||||
|
||||
.. option:: n_det_max_full
|
||||
|
||||
Maximum number of determinants where |H| is fully diagonalized
|
||||
@ -3149,20 +3155,6 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
.. c:function:: pouet
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine pouet
|
||||
|
||||
File: :file:`test.irp.f`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: pull_pt2
|
||||
|
||||
.. code:: text
|
||||
|
||||
@ -754,20 +754,6 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
.. c:function:: run
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine run
|
||||
|
||||
File: :file:`pt2.irp.f`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: run_pt2_slave
|
||||
|
||||
.. code:: text
|
||||
|
||||
@ -33,33 +33,6 @@ Providers
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_det_generators
|
||||
|
||||
.. code:: text
|
||||
|
||||
integer :: n_det_generators
|
||||
|
||||
File: :file:`generators.irp.f`
|
||||
|
||||
For Single reference wave functions, the number of generators is 1 : the Hartree-Fock determinant
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_coef_generators
|
||||
|
||||
.. code:: text
|
||||
|
||||
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
|
||||
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
|
||||
|
||||
File: :file:`generators.irp.f`
|
||||
|
||||
For Single reference wave functions, the generator is the Hartree-Fock determinant
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_coef_sorted_gen
|
||||
|
||||
.. code:: text
|
||||
@ -75,20 +48,6 @@ Providers
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_det_generators
|
||||
|
||||
.. code:: text
|
||||
|
||||
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
|
||||
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
|
||||
|
||||
File: :file:`generators.irp.f`
|
||||
|
||||
For Single reference wave functions, the generator is the Hartree-Fock determinant
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_det_sorted_gen
|
||||
|
||||
.. code:: text
|
||||
@ -117,29 +76,3 @@ Providers
|
||||
For Single reference wave functions, the generator is the Hartree-Fock determinant
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: select_max
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision, allocatable :: select_max (size_select_max)
|
||||
|
||||
File: :file:`generators.irp.f`
|
||||
|
||||
Memo to skip useless selectors
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: size_select_max
|
||||
|
||||
.. code:: text
|
||||
|
||||
integer :: size_select_max
|
||||
|
||||
File: :file:`generators.irp.f`
|
||||
|
||||
Size of the select_max array
|
||||
|
||||
|
||||
|
||||
@ -197,6 +197,20 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
.. c:function:: run
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine run
|
||||
|
||||
File: :file:`scf_old.irp.f`
|
||||
|
||||
Run SCF calculation
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: scf
|
||||
|
||||
.. code:: text
|
||||
|
||||
@ -51,6 +51,105 @@ Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: ao_potential_alpha_xc
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
|
||||
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
|
||||
|
||||
File: :file:`pot_functionals.irp.f`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_potential_beta_xc
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
|
||||
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
|
||||
|
||||
File: :file:`pot_functionals.irp.f`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: e_correlation_dft
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: e_correlation_dft
|
||||
|
||||
File: :file:`pot_functionals.irp.f`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: e_exchange_dft
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: e_exchange_dft
|
||||
|
||||
File: :file:`pot_functionals.irp.f`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_alpha_no_xc_ao
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
|
||||
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
|
||||
|
||||
File: :file:`fock_matrix_ks.irp.f`
|
||||
|
||||
Mono electronic an Coulomb matrix in ao basis set
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_beta_no_xc_ao
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
|
||||
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
|
||||
|
||||
File: :file:`fock_matrix_ks.irp.f`
|
||||
|
||||
Mono electronic an Coulomb matrix in ao basis set
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_energy
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: ks_energy
|
||||
double precision :: two_electron_energy
|
||||
double precision :: one_electron_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
File: :file:`ks_enery.irp.f`
|
||||
|
||||
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ks_energy
|
||||
|
||||
.. code:: text
|
||||
@ -66,3 +165,86 @@ Providers
|
||||
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_electron_energy
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: ks_energy
|
||||
double precision :: two_electron_energy
|
||||
double precision :: one_electron_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
File: :file:`ks_enery.irp.f`
|
||||
|
||||
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: trace_potential_xc
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: ks_energy
|
||||
double precision :: two_electron_energy
|
||||
double precision :: one_electron_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
File: :file:`ks_enery.irp.f`
|
||||
|
||||
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: two_electron_energy
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: ks_energy
|
||||
double precision :: two_electron_energy
|
||||
double precision :: one_electron_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
File: :file:`ks_enery.irp.f`
|
||||
|
||||
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: check_coherence_functional
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine check_coherence_functional
|
||||
|
||||
File: :file:`ks_scf.irp.f`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: srs_ks_cf
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine srs_ks_cf
|
||||
|
||||
File: :file:`ks_scf.irp.f`
|
||||
|
||||
Produce `Kohn_Sham` MO orbital output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ output: kohn_sham.energy optional: mo_basis.mo_coef
|
||||
|
||||
|
||||
|
||||
@ -51,122 +51,6 @@ Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: ao_potential_alpha_xc
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
|
||||
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
|
||||
|
||||
File: :file:`pot_functionals.irp.f`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_potential_beta_xc
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
|
||||
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
|
||||
|
||||
File: :file:`pot_functionals.irp.f`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: e_correlation_dft
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: e_correlation_dft
|
||||
|
||||
File: :file:`pot_functionals.irp.f`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: e_exchange_dft
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: e_exchange_dft
|
||||
|
||||
File: :file:`pot_functionals.irp.f`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_alpha_no_xc_ao
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
|
||||
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
|
||||
|
||||
File: :file:`fock_matrix_rs_ks.irp.f`
|
||||
|
||||
Mono electronic an Coulomb matrix in AO basis set
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_beta_no_xc_ao
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
|
||||
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
|
||||
|
||||
File: :file:`fock_matrix_rs_ks.irp.f`
|
||||
|
||||
Mono electronic an Coulomb matrix in AO basis set
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_energy
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: rs_ks_energy
|
||||
double precision :: two_electron_energy
|
||||
double precision :: one_electron_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
File: :file:`rs_ks_energy.irp.f`
|
||||
|
||||
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_electron_energy
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: rs_ks_energy
|
||||
double precision :: two_electron_energy
|
||||
double precision :: one_electron_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
File: :file:`rs_ks_energy.irp.f`
|
||||
|
||||
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: rs_ks_energy
|
||||
|
||||
.. code:: text
|
||||
@ -182,69 +66,3 @@ Providers
|
||||
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: trace_potential_xc
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: rs_ks_energy
|
||||
double precision :: two_electron_energy
|
||||
double precision :: one_electron_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
File: :file:`rs_ks_energy.irp.f`
|
||||
|
||||
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: two_electron_energy
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision :: rs_ks_energy
|
||||
double precision :: two_electron_energy
|
||||
double precision :: one_electron_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
File: :file:`rs_ks_energy.irp.f`
|
||||
|
||||
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
|
||||
|
||||
.. c:function:: check_coherence_functional
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine check_coherence_functional
|
||||
|
||||
File: :file:`rs_ks_scf.irp.f`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: srs_ks_cf
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine srs_ks_cf
|
||||
|
||||
File: :file:`rs_ks_scf.irp.f`
|
||||
|
||||
Produce `Range_separated_Kohn_Sham` MO orbital output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ output: kohn_sham.energy optional: mo_basis.mo_coef
|
||||
|
||||
|
||||
|
||||
@ -12,3 +12,74 @@ Include this module for single reference methods.
|
||||
Using this module, the only generator determinant is the Hartree-Fock determinant.
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
|
||||
.. c:var:: n_det_generators
|
||||
|
||||
.. code:: text
|
||||
|
||||
integer :: n_det_generators
|
||||
|
||||
File: :file:`generators.irp.f`
|
||||
|
||||
For Single reference wave functions, the number of generators is 1 : the Hartree-Fock determinant
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_coef_generators
|
||||
|
||||
.. code:: text
|
||||
|
||||
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
|
||||
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
|
||||
|
||||
File: :file:`generators.irp.f`
|
||||
|
||||
For Single reference wave functions, the generator is the Hartree-Fock determinant
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_det_generators
|
||||
|
||||
.. code:: text
|
||||
|
||||
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
|
||||
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
|
||||
|
||||
File: :file:`generators.irp.f`
|
||||
|
||||
For Single reference wave functions, the generator is the Hartree-Fock determinant
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: select_max
|
||||
|
||||
.. code:: text
|
||||
|
||||
double precision, allocatable :: select_max (1)
|
||||
|
||||
File: :file:`generators.irp.f`
|
||||
|
||||
Memo to skip useless selectors
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: size_select_max
|
||||
|
||||
.. code:: text
|
||||
|
||||
integer :: size_select_max
|
||||
|
||||
File: :file:`generators.irp.f`
|
||||
|
||||
Size of select_max
|
||||
|
||||
|
||||
|
||||
@ -32,6 +32,20 @@ Subroutines / functions
|
||||
|
||||
|
||||
|
||||
.. c:function:: qp_ao_ints
|
||||
|
||||
.. code:: text
|
||||
|
||||
subroutine qp_ao_ints
|
||||
|
||||
File: :file:`slave_eri.irp.f`
|
||||
|
||||
Slave for electron repulsion integrals
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: run_wf
|
||||
|
||||
.. code:: text
|
||||
|
||||
@ -8,10 +8,8 @@ Index of Providers
|
||||
* :c:data:`ao_bi_elec_integral_alpha`
|
||||
* :c:data:`ao_bi_elec_integral_beta`
|
||||
* :c:data:`ao_bielec_integral_erf_schwartz`
|
||||
* :c:data:`ao_bielec_integral_ijkl_r3_schwartz`
|
||||
* :c:data:`ao_bielec_integral_schwartz`
|
||||
* :c:data:`ao_bielec_integrals_erf_in_map`
|
||||
* :c:data:`ao_bielec_integrals_ijkl_r3_in_map`
|
||||
* :c:data:`ao_bielec_integrals_in_map`
|
||||
* :c:data:`ao_cart_to_sphe_coef`
|
||||
* :c:data:`ao_cart_to_sphe_inv`
|
||||
@ -45,10 +43,6 @@ Index of Providers
|
||||
* :c:data:`ao_integrals_erf_cache_max`
|
||||
* :c:data:`ao_integrals_erf_cache_min`
|
||||
* :c:data:`ao_integrals_erf_map`
|
||||
* :c:data:`ao_integrals_ijkl_r3_cache`
|
||||
* :c:data:`ao_integrals_ijkl_r3_cache_max`
|
||||
* :c:data:`ao_integrals_ijkl_r3_cache_min`
|
||||
* :c:data:`ao_integrals_ijkl_r3_map`
|
||||
* :c:data:`ao_integrals_map`
|
||||
* :c:data:`ao_integrals_threshold`
|
||||
* :c:data:`ao_kinetic_integral`
|
||||
@ -118,17 +112,10 @@ Index of Providers
|
||||
* :c:data:`aos_vx_alpha_pbe_w`
|
||||
* :c:data:`aos_vx_beta_lda_w`
|
||||
* :c:data:`aos_vx_beta_pbe_w`
|
||||
* :c:data:`approx_svd_two_dm`
|
||||
* :c:data:`approx_svd_two_dm_correl`
|
||||
* :c:data:`approx_two_dm_map`
|
||||
* :c:data:`approx_two_dm_map_rev`
|
||||
* :c:data:`barycentric_electronic_energy`
|
||||
* :c:data:`bi_elec_ref_bitmask_energy`
|
||||
* :c:data:`bi_elec_ref_bitmask_energy_erf`
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`big_array_coulomb_integrals_ijkl_r3`
|
||||
* :c:data:`big_array_exchange_integrals`
|
||||
* :c:data:`big_array_exchange_integrals_ijkl_r3`
|
||||
* :c:data:`binom`
|
||||
* :c:data:`binom_int`
|
||||
* :c:data:`binom_int_transp`
|
||||
@ -178,11 +165,9 @@ Index of Providers
|
||||
* :c:data:`dft_type`
|
||||
* :c:data:`diag_algorithm`
|
||||
* :c:data:`diagonal_h_matrix_on_psi_det`
|
||||
* :c:data:`disk_access_ao_ijkl_r3`
|
||||
* :c:data:`disk_access_ao_integrals`
|
||||
* :c:data:`disk_access_ao_integrals_erf`
|
||||
* :c:data:`disk_access_ao_one_integrals`
|
||||
* :c:data:`disk_access_mo_ijkl_r3`
|
||||
* :c:data:`disk_access_mo_integrals`
|
||||
* :c:data:`disk_access_mo_integrals_erf`
|
||||
* :c:data:`disk_access_mo_one_integrals`
|
||||
@ -213,15 +198,10 @@ Index of Providers
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`elec_num`
|
||||
* :c:data:`elec_num_tab`
|
||||
* :c:data:`electronic_energy_mr_dft`
|
||||
* :c:data:`element_mass`
|
||||
* :c:data:`element_name`
|
||||
* :c:data:`energy_c`
|
||||
* :c:data:`energy_c_lda`
|
||||
* :c:data:`energy_c_md_lda`
|
||||
* :c:data:`energy_c_md_on_top`
|
||||
* :c:data:`energy_c_md_on_top_pbe_mu_ueg_vector`
|
||||
* :c:data:`energy_c_md_on_top_pbe_mu_vector`
|
||||
* :c:data:`energy_c_pbe`
|
||||
* :c:data:`energy_iterations`
|
||||
* :c:data:`energy_sr_c_lda`
|
||||
@ -314,13 +294,9 @@ Index of Providers
|
||||
* :c:data:`inertia_tensor_eigenvectors`
|
||||
* :c:data:`initialize_pt2_e0_denominator`
|
||||
* :c:data:`insert_into_mo_integrals_erf_map`
|
||||
* :c:data:`insert_into_mo_integrals_ijkl_r3_map`
|
||||
* :c:data:`insert_into_mo_integrals_map`
|
||||
* :c:data:`int_erf_3_index`
|
||||
* :c:data:`int_erf_3_index_exc`
|
||||
* :c:data:`int_on_top_of_r_approx_svd`
|
||||
* :c:data:`int_on_top_of_r_approx_svd_correl`
|
||||
* :c:data:`integral_on_top`
|
||||
* :c:data:`inv_int`
|
||||
* :c:data:`inv_selectors_coef_hf`
|
||||
* :c:data:`inv_selectors_coef_hf_squared`
|
||||
@ -330,10 +306,6 @@ Index of Providers
|
||||
* :c:data:`ks_energy`
|
||||
* :c:data:`l3_weight`
|
||||
* :c:data:`l_to_charater`
|
||||
* :c:data:`l_vec_approx_svd_two_dm`
|
||||
* :c:data:`l_vec_approx_svd_two_dm_at_r`
|
||||
* :c:data:`l_vec_approx_svd_two_dm_at_r_correl`
|
||||
* :c:data:`l_vec_approx_svd_two_dm_correl`
|
||||
* :c:data:`level_shift`
|
||||
* :c:data:`list_act`
|
||||
* :c:data:`list_act_reverse`
|
||||
@ -351,12 +323,6 @@ Index of Providers
|
||||
* :c:data:`max_degree_exc`
|
||||
* :c:data:`max_dim_diis`
|
||||
* :c:data:`max_exc_pert`
|
||||
* :c:data:`mo_bielec_integral_ijkl_r3_jj`
|
||||
* :c:data:`mo_bielec_integral_ijkl_r3_jj_anti`
|
||||
* :c:data:`mo_bielec_integral_ijkl_r3_jj_anti_from_ao`
|
||||
* :c:data:`mo_bielec_integral_ijkl_r3_jj_exchange`
|
||||
* :c:data:`mo_bielec_integral_ijkl_r3_jj_exchange_from_ao`
|
||||
* :c:data:`mo_bielec_integral_ijkl_r3_jj_from_ao`
|
||||
* :c:data:`mo_bielec_integral_jj`
|
||||
* :c:data:`mo_bielec_integral_jj_anti`
|
||||
* :c:data:`mo_bielec_integral_jj_anti_from_ao`
|
||||
@ -367,7 +333,6 @@ Index of Providers
|
||||
* :c:data:`mo_bielec_integral_vv_exchange_from_ao`
|
||||
* :c:data:`mo_bielec_integral_vv_from_ao`
|
||||
* :c:data:`mo_bielec_integrals_erf_in_map`
|
||||
* :c:data:`mo_bielec_integrals_ijkl_r3_in_map`
|
||||
* :c:data:`mo_bielec_integrals_in_map`
|
||||
* :c:data:`mo_class`
|
||||
* :c:data:`mo_coef`
|
||||
@ -388,10 +353,6 @@ Index of Providers
|
||||
* :c:data:`mo_integrals_erf_cache_max`
|
||||
* :c:data:`mo_integrals_erf_cache_min`
|
||||
* :c:data:`mo_integrals_erf_map`
|
||||
* :c:data:`mo_integrals_ijkl_r3_cache`
|
||||
* :c:data:`mo_integrals_ijkl_r3_cache_max`
|
||||
* :c:data:`mo_integrals_ijkl_r3_cache_min`
|
||||
* :c:data:`mo_integrals_ijkl_r3_map`
|
||||
* :c:data:`mo_integrals_map`
|
||||
* :c:data:`mo_integrals_threshold`
|
||||
* :c:data:`mo_kinetic_integral`
|
||||
@ -427,8 +388,6 @@ Index of Providers
|
||||
* :c:data:`mu_erf_dft`
|
||||
* :c:data:`n_act_orb`
|
||||
* :c:data:`n_aos_max`
|
||||
* :c:data:`n_approx_svd_two_dm`
|
||||
* :c:data:`n_approx_svd_two_dm_correl`
|
||||
* :c:data:`n_cas_bitmask`
|
||||
* :c:data:`n_core_inact_act_orb`
|
||||
* :c:data:`n_core_inact_orb`
|
||||
@ -443,6 +402,7 @@ Index of Providers
|
||||
* :c:data:`n_det_max`
|
||||
* :c:data:`n_det_max_full`
|
||||
* :c:data:`n_det_non_cas`
|
||||
* :c:data:`n_det_print_wf`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_double_exc_bitmasks`
|
||||
* :c:data:`n_double_selectors`
|
||||
@ -453,8 +413,6 @@ Index of Providers
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_it_scf_max`
|
||||
* :c:data:`n_iter`
|
||||
* :c:data:`n_max_approx_svd_two_dm`
|
||||
* :c:data:`n_max_approx_svd_two_dm_correl`
|
||||
* :c:data:`n_occ_pattern`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_points_grid_per_atom`
|
||||
@ -493,11 +451,6 @@ Index of Providers
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`nucl_num_shell_aos`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`on_top_of_r`
|
||||
* :c:data:`on_top_of_r_approx_svd`
|
||||
* :c:data:`on_top_of_r_approx_svd_correl`
|
||||
* :c:data:`on_top_of_r_exact`
|
||||
* :c:data:`on_top_of_r_vector`
|
||||
* :c:data:`one_body_dm_alpha_ao_for_dft`
|
||||
* :c:data:`one_body_dm_alpha_at_r`
|
||||
* :c:data:`one_body_dm_ao_alpha`
|
||||
@ -528,7 +481,6 @@ Index of Providers
|
||||
* :c:data:`one_dm_beta_in_r`
|
||||
* :c:data:`one_electron_energy`
|
||||
* :c:data:`only_expected_s2`
|
||||
* :c:data:`ontop_approx`
|
||||
* :c:data:`output_cpu_time_0`
|
||||
* :c:data:`output_wall_time_0`
|
||||
* :c:data:`overlap_gaussian_xyz`
|
||||
@ -621,9 +573,7 @@ Index of Providers
|
||||
* :c:data:`psi_dft_energy_nuclear_elec`
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`psi_energy_bielec`
|
||||
* :c:data:`psi_energy_erf`
|
||||
* :c:data:`psi_energy_h_core`
|
||||
* :c:data:`psi_energy_h_core_and_sr_hartree`
|
||||
* :c:data:`psi_energy_with_nucl_rep`
|
||||
* :c:data:`psi_non_cas`
|
||||
* :c:data:`psi_non_cas_coef`
|
||||
@ -656,17 +606,11 @@ Index of Providers
|
||||
* :c:data:`pt2_w_t`
|
||||
* :c:data:`qp_max_mem`
|
||||
* :c:data:`qp_run_address`
|
||||
* :c:data:`r_vec_approx_svd_two_dm`
|
||||
* :c:data:`r_vec_approx_svd_two_dm_at_r`
|
||||
* :c:data:`r_vec_approx_svd_two_dm_at_r_correl`
|
||||
* :c:data:`r_vec_approx_svd_two_dm_correl`
|
||||
* :c:data:`read_ao_integrals`
|
||||
* :c:data:`read_ao_integrals_erf`
|
||||
* :c:data:`read_ao_integrals_ijkl_r3`
|
||||
* :c:data:`read_ao_one_integrals`
|
||||
* :c:data:`read_mo_integrals`
|
||||
* :c:data:`read_mo_integrals_erf`
|
||||
* :c:data:`read_mo_integrals_ijkl_r3`
|
||||
* :c:data:`read_mo_one_integrals`
|
||||
* :c:data:`read_wf`
|
||||
* :c:data:`rec__quicksort`
|
||||
@ -676,7 +620,6 @@ Index of Providers
|
||||
* :c:data:`rec_i_quicksort`
|
||||
* :c:data:`ref_bitmask`
|
||||
* :c:data:`ref_bitmask_energy`
|
||||
* :c:data:`ref_bitmask_energy_erf`
|
||||
* :c:data:`ref_closed_shell_bitmask`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
@ -719,7 +662,6 @@ Index of Providers
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`theta_angular_integration_lebedev`
|
||||
* :c:data:`thr_ontop_approx`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
@ -731,14 +673,10 @@ Index of Providers
|
||||
* :c:data:`trace_v_hxc`
|
||||
* :c:data:`trace_v_xc`
|
||||
* :c:data:`transpose`
|
||||
* :c:data:`two_bod_alpha_beta_mo`
|
||||
* :c:data:`two_bod_alpha_beta_mo_physicist`
|
||||
* :c:data:`two_elec_energy_dft`
|
||||
* :c:data:`two_electron_energy`
|
||||
* :c:data:`unpaired_alpha_electrons`
|
||||
* :c:data:`used_weight`
|
||||
* :c:data:`var_pt2_ratio`
|
||||
* :c:data:`var_rsdft_energy`
|
||||
* :c:data:`virt_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
* :c:data:`weight_at_r`
|
||||
@ -747,11 +685,9 @@ Index of Providers
|
||||
* :c:data:`weights_angular_points`
|
||||
* :c:data:`write_ao_integrals`
|
||||
* :c:data:`write_ao_integrals_erf`
|
||||
* :c:data:`write_ao_integrals_ijkl_r3`
|
||||
* :c:data:`write_ao_one_integrals`
|
||||
* :c:data:`write_mo_integrals`
|
||||
* :c:data:`write_mo_integrals_erf`
|
||||
* :c:data:`write_mo_integrals_ijkl_r3`
|
||||
* :c:data:`write_mo_one_integrals`
|
||||
* :c:data:`zmq_context`
|
||||
* :c:data:`zmq_lock`
|
||||
@ -774,7 +710,6 @@ Index of Subroutines/Functions
|
||||
* :c:func:`ac_operator_bielec`
|
||||
* :c:func:`add_integrals_to_map`
|
||||
* :c:func:`add_integrals_to_map_erf`
|
||||
* :c:func:`add_integrals_to_map_ijkl_r3`
|
||||
* :c:func:`add_integrals_to_map_no_exit_34`
|
||||
* :c:func:`add_integrals_to_map_three_indices`
|
||||
* :c:func:`add_poly`
|
||||
@ -783,17 +718,12 @@ Index of Subroutines/Functions
|
||||
* :c:func:`add_to_selection_buffer`
|
||||
* :c:func:`ao_bielec_integral`
|
||||
* :c:func:`ao_bielec_integral_erf`
|
||||
* :c:func:`ao_bielec_integral_ijkl_r3`
|
||||
* :c:func:`ao_bielec_integral_schwartz_accel`
|
||||
* :c:func:`ao_bielec_integral_schwartz_accel_erf`
|
||||
* :c:func:`ao_bielec_integrals_erf_in_map_collector`
|
||||
* :c:func:`ao_bielec_integrals_erf_in_map_slave`
|
||||
* :c:func:`ao_bielec_integrals_erf_in_map_slave_inproc`
|
||||
* :c:func:`ao_bielec_integrals_erf_in_map_slave_tcp`
|
||||
* :c:func:`ao_bielec_integrals_ijkl_r3_in_map_collector`
|
||||
* :c:func:`ao_bielec_integrals_ijkl_r3_in_map_slave`
|
||||
* :c:func:`ao_bielec_integrals_ijkl_r3_in_map_slave_inproc`
|
||||
* :c:func:`ao_bielec_integrals_ijkl_r3_in_map_slave_tcp`
|
||||
* :c:func:`ao_bielec_integrals_in_map_collector`
|
||||
* :c:func:`ao_bielec_integrals_in_map_slave`
|
||||
* :c:func:`ao_bielec_integrals_in_map_slave_inproc`
|
||||
@ -826,90 +756,31 @@ Index of Subroutines/Functions
|
||||
* :c:func:`broadcast_chunks_integer`
|
||||
* :c:func:`broadcast_chunks_integer8`
|
||||
* :c:func:`build_fock_tmp`
|
||||
* :c:func:`c2_delta`
|
||||
* :c:func:`c3t_delta`
|
||||
* :c:func:`c4_delta`
|
||||
* :c:func:`c5_delta`
|
||||
* :c:func:`c5t_delta`
|
||||
* :c:func:`capital_c4_delta`
|
||||
* :c:func:`cell_function_becke`
|
||||
* :c:func:`check_coherence_functional`
|
||||
* :c:func:`check_mem`
|
||||
* :c:func:`cis`
|
||||
* :c:func:`cisd`
|
||||
* :c:func:`clear_ao_erf_map`
|
||||
* :c:func:`clear_ao_ijkl_r3_map`
|
||||
* :c:func:`clear_ao_map`
|
||||
* :c:func:`clear_bit_to_integer`
|
||||
* :c:func:`clear_mo_erf_map`
|
||||
* :c:func:`clear_mo_ijkl_r3_map`
|
||||
* :c:func:`clear_mo_map`
|
||||
* :c:func:`compute_ao_bielec_integrals`
|
||||
* :c:func:`compute_ao_bielec_integrals_erf`
|
||||
* :c:func:`compute_ao_bielec_integrals_ijkl_r3`
|
||||
* :c:func:`compute_ao_integrals_erf_jl`
|
||||
* :c:func:`compute_ao_integrals_ijkl_r3_jl`
|
||||
* :c:func:`compute_ao_integrals_jl`
|
||||
* :c:func:`connect_to_taskserver`
|
||||
* :c:func:`connected_to_ref`
|
||||
* :c:func:`connected_to_ref_by_mono`
|
||||
* :c:func:`copy_h_apply_buffer_to_wf`
|
||||
* :c:func:`copy_psi_bilinear_to_psi`
|
||||
* :c:func:`correction_to_on_top_from_ueg`
|
||||
* :c:func:`create_guess`
|
||||
* :c:func:`create_microlist`
|
||||
* :c:func:`create_minilist`
|
||||
* :c:func:`create_minilist_find_previous`
|
||||
* :c:func:`create_selection_buffer`
|
||||
* :c:func:`create_wf_of_psi_bilinear_matrix`
|
||||
* :c:func:`d0delta`
|
||||
* :c:func:`d2_delta`
|
||||
* :c:func:`d3_delta`
|
||||
* :c:func:`d_1st_deltaterm`
|
||||
* :c:func:`d_2nd_deltaterm`
|
||||
* :c:func:`d_3rd_deltaterm`
|
||||
* :c:func:`d_4th_deltaterm`
|
||||
* :c:func:`d_5th_deltaterm`
|
||||
* :c:func:`d_c2_delta`
|
||||
* :c:func:`d_c3t_delta`
|
||||
* :c:func:`d_c4_delta`
|
||||
* :c:func:`d_c5_delta`
|
||||
* :c:func:`d_c5t_delta`
|
||||
* :c:func:`d_capital_c4_delta`
|
||||
* :c:func:`d_d0delta`
|
||||
* :c:func:`d_d2_delta`
|
||||
* :c:func:`d_d3_delta`
|
||||
* :c:func:`d_delta_2`
|
||||
* :c:func:`d_delta_3`
|
||||
* :c:func:`d_delta_4`
|
||||
* :c:func:`d_delta_5`
|
||||
* :c:func:`d_delta_6`
|
||||
* :c:func:`d_delta_barth`
|
||||
* :c:func:`d_denominator_delta`
|
||||
* :c:func:`d_total_deltarho_rhoa`
|
||||
* :c:func:`d_total_deltarho_rhob`
|
||||
* :c:func:`d_wignerseitz_radius`
|
||||
* :c:func:`d_xi_1st_deltaterm`
|
||||
* :c:func:`d_xi_2nd_deltaterm`
|
||||
* :c:func:`d_xi_3rd_deltaterm`
|
||||
* :c:func:`d_xi_4th_deltaterm`
|
||||
* :c:func:`d_xi_5th_deltaterm`
|
||||
* :c:func:`d_xi_c2_delta`
|
||||
* :c:func:`d_xi_c3t_delta`
|
||||
* :c:func:`d_xi_c4_delta`
|
||||
* :c:func:`d_xi_c5_delta`
|
||||
* :c:func:`d_xi_c5t_delta`
|
||||
* :c:func:`d_xi_capital_c4_delta`
|
||||
* :c:func:`d_xi_d0delta`
|
||||
* :c:func:`d_xi_delta_3`
|
||||
* :c:func:`d_xi_delta_4`
|
||||
* :c:func:`d_xi_delta_5`
|
||||
* :c:func:`d_xi_delta_6`
|
||||
* :c:func:`d_xi_delta_barth`
|
||||
* :c:func:`d_xi_denominator_delta`
|
||||
* :c:func:`d_xi_phi_8_delta`
|
||||
* :c:func:`d_xi_rhoa`
|
||||
* :c:func:`d_xi_rhob`
|
||||
* :c:func:`damping_scf`
|
||||
* :c:func:`davidson_collector`
|
||||
* :c:func:`davidson_converged`
|
||||
@ -932,31 +803,18 @@ Index of Subroutines/Functions
|
||||
* :c:func:`decode_exc`
|
||||
* :c:func:`decode_exc_spin`
|
||||
* :c:func:`delete_selection_buffer`
|
||||
* :c:func:`delta_2`
|
||||
* :c:func:`delta_3`
|
||||
* :c:func:`delta_4`
|
||||
* :c:func:`delta_5`
|
||||
* :c:func:`delta_6`
|
||||
* :c:func:`delta_barth`
|
||||
* :c:func:`delta_lrsr_ldaerf`
|
||||
* :c:func:`denominator_delta`
|
||||
* :c:func:`density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r`
|
||||
* :c:func:`derivative_knowles_function`
|
||||
* :c:func:`det_inf`
|
||||
* :c:func:`det_search_key`
|
||||
* :c:func:`detcmp`
|
||||
* :c:func:`deteq`
|
||||
* :c:func:`dft_utils_ecmd`
|
||||
* :c:func:`dft_utils_two_body_main`
|
||||
* :c:func:`diag_h_mat_elem`
|
||||
* :c:func:`diag_h_mat_elem_au0_h_au0`
|
||||
* :c:func:`diag_h_mat_elem_erf`
|
||||
* :c:func:`diag_h_mat_elem_fock`
|
||||
* :c:func:`diag_h_mat_elem_monoelec`
|
||||
* :c:func:`diag_s_mat_elem`
|
||||
* :c:func:`diag_wee_mat_elem`
|
||||
* :c:func:`diagonal_contrib_to_all_two_body_dm`
|
||||
* :c:func:`diagonal_contrib_to_two_body_ab_dm`
|
||||
* :c:func:`diagonalize_ci`
|
||||
* :c:func:`diagonalize_h`
|
||||
* :c:func:`disconnect_from_taskserver`
|
||||
@ -972,9 +830,7 @@ Index of Subroutines/Functions
|
||||
* :c:func:`dsort`
|
||||
* :c:func:`dump_ao_integrals`
|
||||
* :c:func:`dump_ao_integrals_erf`
|
||||
* :c:func:`dump_ao_integrals_ijkl_r3`
|
||||
* :c:func:`dump_mo_integrals`
|
||||
* :c:func:`dump_mo_integrals_ijkl_r3`
|
||||
* :c:func:`ec_lda`
|
||||
* :c:func:`ec_lda_sr`
|
||||
* :c:func:`ec_only_lda_sr`
|
||||
@ -991,8 +847,6 @@ Index of Subroutines/Functions
|
||||
* :c:func:`erf0`
|
||||
* :c:func:`eri`
|
||||
* :c:func:`eri_erf`
|
||||
* :c:func:`esrc_md_ldaerf`
|
||||
* :c:func:`esrc_md_ldaerf_barth`
|
||||
* :c:func:`ex_lda`
|
||||
* :c:func:`ex_lda_sr`
|
||||
* :c:func:`ex_pbe_sr`
|
||||
@ -1014,12 +868,9 @@ Index of Subroutines/Functions
|
||||
* :c:func:`filter_not_connected`
|
||||
* :c:func:`find_rotation`
|
||||
* :c:func:`four_idx_transform`
|
||||
* :c:func:`g0_ueg_mu`
|
||||
* :c:func:`g0_ueg_mu_inf`
|
||||
* :c:func:`g0d`
|
||||
* :c:func:`g0dd`
|
||||
* :c:func:`g0f`
|
||||
* :c:func:`g0s`
|
||||
* :c:func:`gammln`
|
||||
* :c:func:`gammp`
|
||||
* :c:func:`gauleg`
|
||||
@ -1047,15 +898,11 @@ Index of Subroutines/Functions
|
||||
* :c:func:`get_all_spin_singles_n_int`
|
||||
* :c:func:`get_ao_bielec_integral`
|
||||
* :c:func:`get_ao_bielec_integral_erf`
|
||||
* :c:func:`get_ao_bielec_integral_ijkl_r3`
|
||||
* :c:func:`get_ao_bielec_integrals`
|
||||
* :c:func:`get_ao_bielec_integrals_erf`
|
||||
* :c:func:`get_ao_bielec_integrals_erf_non_zero`
|
||||
* :c:func:`get_ao_bielec_integrals_ijkl_r3`
|
||||
* :c:func:`get_ao_bielec_integrals_ijkl_r3_non_zero`
|
||||
* :c:func:`get_ao_bielec_integrals_non_zero`
|
||||
* :c:func:`get_ao_erf_map_size`
|
||||
* :c:func:`get_ao_ijkl_r3_map_size`
|
||||
* :c:func:`get_ao_map_size`
|
||||
* :c:func:`get_d0`
|
||||
* :c:func:`get_d1`
|
||||
@ -1081,7 +928,6 @@ Index of Subroutines/Functions
|
||||
* :c:func:`get_mask_phase`
|
||||
* :c:func:`get_mo_bielec_integral`
|
||||
* :c:func:`get_mo_bielec_integral_erf`
|
||||
* :c:func:`get_mo_bielec_integral_ijkl_r3`
|
||||
* :c:func:`get_mo_bielec_integrals`
|
||||
* :c:func:`get_mo_bielec_integrals_coulomb_ii`
|
||||
* :c:func:`get_mo_bielec_integrals_erf`
|
||||
@ -1092,12 +938,7 @@ Index of Subroutines/Functions
|
||||
* :c:func:`get_mo_bielec_integrals_exch_ii`
|
||||
* :c:func:`get_mo_bielec_integrals_i1j1`
|
||||
* :c:func:`get_mo_bielec_integrals_ij`
|
||||
* :c:func:`get_mo_bielec_integrals_ijkl_r3`
|
||||
* :c:func:`get_mo_bielec_integrals_ijkl_r3_coulomb_ii`
|
||||
* :c:func:`get_mo_bielec_integrals_ijkl_r3_exch_ii`
|
||||
* :c:func:`get_mo_bielec_integrals_ijkl_r3_ij`
|
||||
* :c:func:`get_mo_erf_map_size`
|
||||
* :c:func:`get_mo_ijkl_r3_map_size`
|
||||
* :c:func:`get_mo_map_size`
|
||||
* :c:func:`get_mono_excitation`
|
||||
* :c:func:`get_mono_excitation_from_fock`
|
||||
@ -1120,8 +961,6 @@ Index of Subroutines/Functions
|
||||
* :c:func:`give_all_mos_and_grad_and_lapl_at_r`
|
||||
* :c:func:`give_all_mos_and_grad_at_r`
|
||||
* :c:func:`give_all_mos_at_r`
|
||||
* :c:func:`give_epsilon_c_md_on_top_pbe_mu_corrected_from_two_dm`
|
||||
* :c:func:`give_epsilon_c_md_on_top_pbe_mu_corrected_ueg_from_two_dm`
|
||||
* :c:func:`give_explicit_poly_and_gaussian`
|
||||
* :c:func:`give_explicit_poly_and_gaussian_double`
|
||||
* :c:func:`give_explicit_poly_and_gaussian_x`
|
||||
@ -1132,7 +971,6 @@ Index of Subroutines/Functions
|
||||
* :c:func:`gpw`
|
||||
* :c:func:`grad_rho_ab_to_grad_rho_oc`
|
||||
* :c:func:`gser`
|
||||
* :c:func:`h`
|
||||
* :c:func:`h_apply_cis`
|
||||
* :c:func:`h_apply_cis_diexc`
|
||||
* :c:func:`h_apply_cis_diexcorg`
|
||||
@ -1150,13 +988,6 @@ Index of Subroutines/Functions
|
||||
* :c:func:`h_s2_u_0_bielec_nstates_openmp_work_3`
|
||||
* :c:func:`h_s2_u_0_bielec_nstates_openmp_work_4`
|
||||
* :c:func:`h_s2_u_0_bielec_nstates_openmp_work_n_int`
|
||||
* :c:func:`h_s2_u_0_erf_nstates_openmp`
|
||||
* :c:func:`h_s2_u_0_erf_nstates_openmp_work`
|
||||
* :c:func:`h_s2_u_0_erf_nstates_openmp_work_1`
|
||||
* :c:func:`h_s2_u_0_erf_nstates_openmp_work_2`
|
||||
* :c:func:`h_s2_u_0_erf_nstates_openmp_work_3`
|
||||
* :c:func:`h_s2_u_0_erf_nstates_openmp_work_4`
|
||||
* :c:func:`h_s2_u_0_erf_nstates_openmp_work_n_int`
|
||||
* :c:func:`h_s2_u_0_nstates_openmp`
|
||||
* :c:func:`h_s2_u_0_nstates_openmp_work`
|
||||
* :c:func:`h_s2_u_0_nstates_openmp_work_1`
|
||||
@ -1177,8 +1008,6 @@ Index of Subroutines/Functions
|
||||
* :c:func:`heap_sort`
|
||||
* :c:func:`heap_sort_big`
|
||||
* :c:func:`hermite`
|
||||
* :c:func:`hf_two_body_dm_aa`
|
||||
* :c:func:`hf_two_body_dm_aa_spherical_laplacian`
|
||||
* :c:func:`huckel_guess`
|
||||
* :c:func:`i2set_order`
|
||||
* :c:func:`i2set_order_big`
|
||||
@ -1189,12 +1018,8 @@ Index of Subroutines/Functions
|
||||
* :c:func:`i_h_j`
|
||||
* :c:func:`i_h_j_bielec`
|
||||
* :c:func:`i_h_j_double_alpha_beta`
|
||||
* :c:func:`i_h_j_double_alpha_beta_erf`
|
||||
* :c:func:`i_h_j_double_spin`
|
||||
* :c:func:`i_h_j_double_spin_erf`
|
||||
* :c:func:`i_h_j_erf`
|
||||
* :c:func:`i_h_j_mono_spin`
|
||||
* :c:func:`i_h_j_mono_spin_erf`
|
||||
* :c:func:`i_h_j_mono_spin_monoelec`
|
||||
* :c:func:`i_h_j_monoelec`
|
||||
* :c:func:`i_h_j_s2`
|
||||
@ -1207,7 +1032,6 @@ Index of Subroutines/Functions
|
||||
* :c:func:`initialize_bitmask_to_restart_ones`
|
||||
* :c:func:`initialize_mo_coef_begin_iteration`
|
||||
* :c:func:`insert_into_ao_integrals_erf_map`
|
||||
* :c:func:`insert_into_ao_integrals_ijkl_r3_map`
|
||||
* :c:func:`insert_into_ao_integrals_map`
|
||||
* :c:func:`insertion_dsort`
|
||||
* :c:func:`insertion_dsort_big`
|
||||
@ -1220,7 +1044,6 @@ Index of Subroutines/Functions
|
||||
* :c:func:`insertion_sort`
|
||||
* :c:func:`insertion_sort_big`
|
||||
* :c:func:`int_gaus_pol`
|
||||
* :c:func:`integral_bourrin_mo`
|
||||
* :c:func:`integrale_new`
|
||||
* :c:func:`integrale_new_erf`
|
||||
* :c:func:`is_a_1h`
|
||||
@ -1248,10 +1071,8 @@ Index of Subroutines/Functions
|
||||
* :c:func:`list_to_bitstring`
|
||||
* :c:func:`load_ao_integrals`
|
||||
* :c:func:`load_ao_integrals_erf`
|
||||
* :c:func:`load_ao_integrals_ijkl_r3`
|
||||
* :c:func:`load_mo_integrals`
|
||||
* :c:func:`load_mo_integrals_erf`
|
||||
* :c:func:`load_mo_integrals_ijkl_r3`
|
||||
* :c:func:`logfact`
|
||||
* :c:func:`lowercase`
|
||||
* :c:func:`make_s2_eigenfunction`
|
||||
@ -1267,9 +1088,7 @@ Index of Subroutines/Functions
|
||||
* :c:func:`mo_as_svd_vectors_of_mo_matrix_eig`
|
||||
* :c:func:`mo_bielec_integral`
|
||||
* :c:func:`mo_bielec_integral_erf`
|
||||
* :c:func:`mo_bielec_integral_ijkl_r3`
|
||||
* :c:func:`mo_bielec_integrals_erf_index`
|
||||
* :c:func:`mo_bielec_integrals_ijkl_r3_index`
|
||||
* :c:func:`mo_bielec_integrals_index`
|
||||
* :c:func:`mo_to_ao`
|
||||
* :c:func:`modify_bitmasks_for_hole`
|
||||
@ -1298,13 +1117,6 @@ Index of Subroutines/Functions
|
||||
* :c:func:`occ_pattern_search_key`
|
||||
* :c:func:`occ_pattern_to_dets`
|
||||
* :c:func:`occ_pattern_to_dets_size`
|
||||
* :c:func:`off_diagonal_double_to_two_body_ab_dm`
|
||||
* :c:func:`off_diagonal_single_to_two_body_ab_dm`
|
||||
* :c:func:`on_top_of_r_approx_svd_correl_function`
|
||||
* :c:func:`on_top_of_r_approx_svd_function`
|
||||
* :c:func:`on_top_of_r_from_provider`
|
||||
* :c:func:`on_top_two_dm_in_r_mu_corrected_from_two_dm`
|
||||
* :c:func:`on_top_two_dm_in_r_mu_corrected_ueg_from_two_dm`
|
||||
* :c:func:`ortho_canonical`
|
||||
* :c:func:`ortho_lowdin`
|
||||
* :c:func:`ortho_qr`
|
||||
@ -1336,11 +1148,8 @@ Index of Subroutines/Functions
|
||||
* :c:func:`perturb_buffer_moller_plesset`
|
||||
* :c:func:`perturb_buffer_moller_plesset_general`
|
||||
* :c:func:`perturb_buffer_qdpt`
|
||||
* :c:func:`phi_8_delta`
|
||||
* :c:func:`pouet`
|
||||
* :c:func:`primitive_value`
|
||||
* :c:func:`print_det`
|
||||
* :c:func:`print_ecmd_var_energy`
|
||||
* :c:func:`print_extrapolated_energy`
|
||||
* :c:func:`print_generators_bitmasks_holes`
|
||||
* :c:func:`print_generators_bitmasks_holes_for_one_generator`
|
||||
@ -1349,10 +1158,8 @@ Index of Subroutines/Functions
|
||||
* :c:func:`print_memory_usage`
|
||||
* :c:func:`print_spindet`
|
||||
* :c:func:`print_summary`
|
||||
* :c:func:`print_variational_energy_dft`
|
||||
* :c:func:`print_wf`
|
||||
* :c:func:`provide_all_mo_integrals_erf`
|
||||
* :c:func:`provide_all_mo_integrals_ijkl_r3`
|
||||
* :c:func:`provide_everything`
|
||||
* :c:func:`pt2`
|
||||
* :c:func:`pt2_collector`
|
||||
@ -1404,9 +1211,6 @@ Index of Subroutines/Functions
|
||||
* :c:func:`roothaan_hall_scf`
|
||||
* :c:func:`routine`
|
||||
* :c:func:`routine_example_psi_det`
|
||||
* :c:func:`routine_print`
|
||||
* :c:func:`routines_compute_energy`
|
||||
* :c:func:`routines_write_int`
|
||||
* :c:func:`run`
|
||||
* :c:func:`run_pt2_slave`
|
||||
* :c:func:`run_selection_slave`
|
||||
@ -1424,7 +1228,6 @@ Index of Subroutines/Functions
|
||||
* :c:func:`save_natorb`
|
||||
* :c:func:`save_natural_mos`
|
||||
* :c:func:`save_one_body_dm`
|
||||
* :c:func:`save_one_e_effective_potential`
|
||||
* :c:func:`save_ortho_mos`
|
||||
* :c:func:`save_ref_determinant`
|
||||
* :c:func:`save_wavefunction`
|
||||
@ -1455,8 +1258,6 @@ Index of Subroutines/Functions
|
||||
* :c:func:`sorted_i8number`
|
||||
* :c:func:`sorted_inumber`
|
||||
* :c:func:`sorted_number`
|
||||
* :c:func:`spherical_averaged_two_dm_at_second_order`
|
||||
* :c:func:`spherical_averaged_two_dm_hf_at_second_order`
|
||||
* :c:func:`spin_det_search_key`
|
||||
* :c:func:`splash_pq`
|
||||
* :c:func:`spot_isinwf`
|
||||
@ -1469,17 +1270,8 @@ Index of Subroutines/Functions
|
||||
* :c:func:`tasks_done_to_taskserver`
|
||||
* :c:func:`testteethbuilding`
|
||||
* :c:func:`total_memory`
|
||||
* :c:func:`two_body_dm_nstates_openmp`
|
||||
* :c:func:`two_body_dm_nstates_openmp_work`
|
||||
* :c:func:`two_body_dm_nstates_openmp_work_1`
|
||||
* :c:func:`two_body_dm_nstates_openmp_work_2`
|
||||
* :c:func:`two_body_dm_nstates_openmp_work_3`
|
||||
* :c:func:`two_body_dm_nstates_openmp_work_4`
|
||||
* :c:func:`two_body_dm_nstates_openmp_work_n_int`
|
||||
* :c:func:`two_dm_in_r`
|
||||
* :c:func:`u_0_h_u_0`
|
||||
* :c:func:`u_0_h_u_0_bielec`
|
||||
* :c:func:`u_0_h_u_0_erf`
|
||||
* :c:func:`u_0_s2_u_0`
|
||||
* :c:func:`u_dot_u`
|
||||
* :c:func:`u_dot_v`
|
||||
@ -1497,13 +1289,9 @@ Index of Subroutines/Functions
|
||||
* :c:func:`wall_time`
|
||||
* :c:func:`wallis`
|
||||
* :c:func:`wf_of_psi_bilinear_matrix`
|
||||
* :c:func:`wignerseitz_radius`
|
||||
* :c:func:`write_2_body_dm_fci_dump`
|
||||
* :c:func:`write_all_integrals_for_mrdft`
|
||||
* :c:func:`write_ao_basis`
|
||||
* :c:func:`write_bool`
|
||||
* :c:func:`write_double`
|
||||
* :c:func:`write_effective_rsdft_hamiltonian`
|
||||
* :c:func:`write_geometry`
|
||||
* :c:func:`write_git_log`
|
||||
* :c:func:`write_int`
|
||||
|
||||
@ -75,19 +75,29 @@ The expected energy is ``-92.827856698`` au.
|
||||
|
||||
The documentation of the :ref:`hartree_fock` module.
|
||||
|
||||
This creates the |MOs| in the |EZFIO| database that will be used to perform any other post-SCF method.
|
||||
The |qp| does not handle symmetry and the |MOs| are stored by increasing order of Fock energies.
|
||||
|
||||
Choose the target |MO| space
|
||||
----------------------------
|
||||
|
||||
Now, modify to |EZFIO| database to make |CIPSI| calculation in the
|
||||
full set of valence |MOs|, keeping the core |MOs| frozen. The simple
|
||||
command :command:`qp_set_frozen_core` does this automatically:
|
||||
command :ref:`qp_set_frozen_core` does this automatically:
|
||||
|
||||
.. code:: bash
|
||||
|
||||
qp_set_frozen_core hcn
|
||||
|
||||
|
||||
The general command to specify core and active orbitals is :ref:`qp_set_frozen_core`. In the case of HCN molecule in the 631G basis, one has 20 |MOs| in total and the two first orbitals to freeze:
|
||||
|
||||
.. code::
|
||||
|
||||
qp_set_mo_class -core "[1-2]" -act "[3-20]" hcn
|
||||
|
||||
|
||||
|
||||
Run the |CIPSI| calculation
|
||||
----------------------------
|
||||
|
||||
@ -95,7 +105,7 @@ We will now use the |CIPSI| algorithm to estimate the |FCI| energy.
|
||||
|
||||
.. code::
|
||||
|
||||
qp_run fci hcn
|
||||
qp_run fci hcn | tee hcn.fci.out
|
||||
|
||||
|
||||
The program will start with a single determinant and will iteratively:
|
||||
@ -112,18 +122,101 @@ The program will start with a single determinant and will iteratively:
|
||||
By default, the program will stop when more than one million determinants have
|
||||
entered in the internal space, or when the |PT2| energy is below :math:`10^{-4}`.
|
||||
|
||||
To have a pictural illustration of the convergence of the |CIPSI| algorithm, just run
|
||||
|
||||
.. code::
|
||||
|
||||
qp_e_conv_fci hcn.fci.out
|
||||
|
||||
This will create the files "hcn.fci.out.conv" containing the data of the convergence of the energy, together with "hcn.fci.out.conv.eps" which is obtained from the gnuplot plot file "hcn.fci.out.conv.plt".
|
||||
|
||||
|
||||
The estimated |FCI| energy of HCN is ``-93.0501`` au.
|
||||
|
||||
.. seealso::
|
||||
|
||||
The documentation of the :ref:`fci` module.
|
||||
|
||||
Extracting natural orbitals
|
||||
---------------------------
|
||||
|
||||
Once obtained the near |FCI| wave function, one can obtain many quantities related to it. One of these quantities are the natural orbitals which have the properties of making diagonal the one-body density matrix:
|
||||
|
||||
.. math::
|
||||
|
||||
\rho_{ij} = \delta_{ij}
|
||||
|
||||
where the element of the one-body density matrix :math:`\rho_{ij}` is define as:
|
||||
|
||||
|
||||
.. math::
|
||||
|
||||
\rho_{ij} = \langle \Psi | \left( a^{\dagger}_{j,\alpha} a_{i,\alpha} + a^{\dagger}_{j,\beta} a_{i,\beta} \right) | \Psi \rangle
|
||||
|
||||
|
||||
These orbitals are in general known to be better than the usual |RHF| |MOs| as they are obtained from a correlated wave function. To use these orbitals for future calculations, one has to replace the current |MOs| by the natural orbitals. To do so, just run:
|
||||
|
||||
.. code::
|
||||
|
||||
qp_run save_natorb hcn
|
||||
|
||||
|
||||
Hands on
|
||||
========
|
||||
|
||||
.. important::
|
||||
|
||||
As the |MOs| are changed, for the sake of coherence of future calculations, the save_natorb program
|
||||
automatically removes the current wave function stored in the |EZFIO| database and replace
|
||||
it by a single Slater determinant.
|
||||
|
||||
|
||||
Then, you can run another |CIPSI| calculation to see how the use of natural orbital affect the convergence of the algorithm. For instance:
|
||||
|
||||
.. code::
|
||||
|
||||
qp_run fci hcn | tee hcn.fci_natorb.out
|
||||
|
||||
and then
|
||||
|
||||
.. code::
|
||||
|
||||
qp_e_conv_fci hcn.fci_natorb.out
|
||||
|
||||
|
||||
Printing the near |FCI| wave function
|
||||
-------------------------------------
|
||||
|
||||
Once obtained the near |FCI| energy, one can also take a closer look at the wave function stored in the |EZFIO| database.
|
||||
If the wave function contains less than :math:`10^4` determinants, you can directly read it with the
|
||||
:ref:`qp_edit` command. Just run
|
||||
|
||||
.. code::
|
||||
|
||||
qp_edit hcn
|
||||
|
||||
|
||||
and then look for "hand" when you are in the :ref:`qp_edit` mode. If the research is negative,
|
||||
then it means that the wave function stored in the |EZFIO| database is too large to be edited in :ref:`qp_edit` mode.
|
||||
An alternative is to use the :command:`print_wf` command:
|
||||
|
||||
.. code::
|
||||
|
||||
qp_run print_wf hcn | tee hcn.fci_natorb.wf
|
||||
|
||||
This program will, by default, print out the first :math:`10^4` determinants whatever the size of the wave function stored in the |EZFIO| folder. If you want to change the number of printed Slater determinants, just change the :option:`determinants n_det_print_wf` keyword.
|
||||
|
||||
|
||||
The Range Separated Hybrids
|
||||
---------------------------
|
||||
|
||||
TODO
|
||||
|
||||
|
||||
.. important:: TODO
|
||||
|
||||
.. include:: /work.rst
|
||||
|
||||
* Natural orbitals
|
||||
* Parameters for Hartree-Fock
|
||||
* Parameters for Davidson
|
||||
* Running in parallel
|
||||
|
||||
67
scripts/qp_e_conv_fci
Executable file
67
scripts/qp_e_conv_fci
Executable file
@ -0,0 +1,67 @@
|
||||
#!/bin/bash
|
||||
file=$1
|
||||
out=${file}.conv
|
||||
|
||||
Ndet=`grep "N_det =" $file | cut -d "=" -f 2`
|
||||
Evar=`grep "E =" $file | cut -d "=" -f 2`
|
||||
EPT2=`grep "E+rPT2 =" $file | cut -d "=" -f 2 | cut -d "+" -f 1`
|
||||
err=`grep "E+rPT2 =" $file | cut -d "=" -f 2 | cut -d "+" -f 2 | cut -d "/" -f 2 | cut -d " " -f 5`
|
||||
|
||||
Ndetarray=[]
|
||||
j=0
|
||||
for i in $Ndet
|
||||
do
|
||||
Ndetarray[$j]=$i
|
||||
let "j=j+1"
|
||||
done
|
||||
Nmax=${#Ndetarray[*]}
|
||||
let "Nmax-=1"
|
||||
|
||||
|
||||
Evararray=[]
|
||||
j=0
|
||||
for i in $Evar
|
||||
do
|
||||
Evararray[$j]=$i
|
||||
let "j=j+1"
|
||||
done
|
||||
|
||||
|
||||
EPT2array=[]
|
||||
j=0
|
||||
for i in $EPT2
|
||||
do
|
||||
EPT2array[$j]=$i
|
||||
let "j=j+1"
|
||||
done
|
||||
|
||||
|
||||
errarray=[]
|
||||
j=0
|
||||
for i in $err
|
||||
do
|
||||
errarray[$j]=$i
|
||||
let "j=j+1"
|
||||
done
|
||||
|
||||
|
||||
|
||||
|
||||
echo "#Ndet E_var E+PT2 statistical error " > $out
|
||||
for i in `seq 0 $Nmax`
|
||||
do
|
||||
echo ${Ndetarray[$i]} ${Evararray[$i]} ${EPT2array[$i]} ${errarray[$i]} >> $out
|
||||
done
|
||||
|
||||
cat << EOF > ${out}.plt
|
||||
set term eps
|
||||
set output "$out.eps"
|
||||
set log x
|
||||
set xlabel "Number of determinants"
|
||||
set ylabel "Total Energy (a.u.)"
|
||||
|
||||
plot "$out" w lp title "E_{var}", "$out" u 1:3:4 w errorlines title "E_{var} + PT2"
|
||||
|
||||
EOF
|
||||
|
||||
gnuplot ${out}.plt
|
||||
@ -4,6 +4,12 @@ doc: Maximum number of determinants in the wave function
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 1000000
|
||||
|
||||
[n_det_print_wf]
|
||||
type: Det_number_max
|
||||
doc: Maximum number of determinants to be printed with the program print_wf
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 10000
|
||||
|
||||
[n_det_max_full]
|
||||
type: Det_number_max
|
||||
doc: Maximum number of determinants where |H| is fully diagonalized
|
||||
|
||||
@ -39,7 +39,7 @@ subroutine routine
|
||||
norm_mono_b_pert = 0.d0
|
||||
norm_mono_a_pert_2 = 0.d0
|
||||
norm_mono_b_pert_2 = 0.d0
|
||||
do i = 1, min(10000,N_det)
|
||||
do i = 1, min(N_det_print_wf,N_det)
|
||||
print*,''
|
||||
print*,'i = ',i
|
||||
call debug_det(psi_det(1,1,i),N_int)
|
||||
|
||||
Loading…
Reference in New Issue
Block a user