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Documentation
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@ -586,13 +586,13 @@ Providers
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double precision, allocatable :: effective_one_e_potential (mo_num,mo_num,N_states)
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double precision, allocatable :: effective_one_e_potential (mo_num,mo_num,N_states)
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double precision, allocatable :: effective_one_e_potential_without_kin (mo_num,mo_num,N_states)
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double precision, allocatable :: effective_one_e_potential_without_kin (mo_num,mo_num,N_states)
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File: :file:`effective_pot.irp.f`
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File: :file:`sr_coulomb.irp.f`
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Effective_one_e_potential(i,j) = :math:`\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle`
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Effective_one_e_potential(i,j) = :math:`\rangle i| v_{H}^{sr} |j\rangle + \rangle i| h_{core} |j\rangle + \rangle i|v_{xc} |j\rangle`
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on the |MO| basis Taking the expectation value does not provide any energy, but effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to be used in any WFT calculation.
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Taking the expectation value does not provide any energy, but effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to be used in any WFT calculation.
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shifted_effective_one_e_potential_without_kin = effective_one_e_potential_without_kin + shifting_constant on the diagonal
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@ -604,13 +604,13 @@ Providers
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double precision, allocatable :: effective_one_e_potential (mo_num,mo_num,N_states)
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double precision, allocatable :: effective_one_e_potential (mo_num,mo_num,N_states)
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double precision, allocatable :: effective_one_e_potential_without_kin (mo_num,mo_num,N_states)
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double precision, allocatable :: effective_one_e_potential_without_kin (mo_num,mo_num,N_states)
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File: :file:`effective_pot.irp.f`
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File: :file:`sr_coulomb.irp.f`
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Effective_one_e_potential(i,j) = :math:`\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle`
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Effective_one_e_potential(i,j) = :math:`\rangle i| v_{H}^{sr} |j\rangle + \rangle i| h_{core} |j\rangle + \rangle i|v_{xc} |j\rangle`
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on the |MO| basis Taking the expectation value does not provide any energy, but effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to be used in any WFT calculation.
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Taking the expectation value does not provide any energy, but effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to be used in any WFT calculation.
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shifted_effective_one_e_potential_without_kin = effective_one_e_potential_without_kin + shifting_constant on the diagonal
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@ -33,6 +33,33 @@ Providers
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.. c:var:: n_det_generators
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.. code:: text
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integer :: n_det_generators
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File: :file:`generators.irp.f`
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For Single reference wave functions, the number of generators is 1 : the Hartree-Fock determinant
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.. c:var:: psi_coef_generators
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.. code:: text
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integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
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double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
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File: :file:`generators.irp.f`
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For Single reference wave functions, the generator is the Hartree-Fock determinant
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.. c:var:: psi_coef_sorted_gen
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.. c:var:: psi_coef_sorted_gen
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.. code:: text
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.. code:: text
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@ -48,6 +75,20 @@ Providers
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.. c:var:: psi_det_generators
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.. code:: text
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integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
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double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
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File: :file:`generators.irp.f`
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For Single reference wave functions, the generator is the Hartree-Fock determinant
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.. c:var:: psi_det_sorted_gen
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.. c:var:: psi_det_sorted_gen
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.. code:: text
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.. code:: text
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@ -76,3 +117,29 @@ Providers
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For Single reference wave functions, the generator is the Hartree-Fock determinant
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For Single reference wave functions, the generator is the Hartree-Fock determinant
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.. c:var:: select_max
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.. code:: text
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double precision, allocatable :: select_max (size_select_max)
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File: :file:`generators.irp.f`
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Memo to skip useless selectors
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.. c:var:: size_select_max
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.. code:: text
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integer :: size_select_max
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File: :file:`generators.irp.f`
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Size of the select_max array
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@ -57,105 +57,6 @@ Providers
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---------
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---------
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.. c:var:: ao_potential_alpha_xc
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.. code:: text
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double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
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double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
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File: :file:`pot_functionals.irp.f`
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.. c:var:: ao_potential_beta_xc
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.. code:: text
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double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
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double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
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File: :file:`pot_functionals.irp.f`
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.. c:var:: e_correlation_dft
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.. code:: text
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double precision :: e_correlation_dft
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File: :file:`pot_functionals.irp.f`
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.. c:var:: e_exchange_dft
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.. code:: text
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double precision :: e_exchange_dft
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File: :file:`pot_functionals.irp.f`
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.. c:var:: fock_matrix_alpha_no_xc_ao
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.. code:: text
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double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
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double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
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File: :file:`fock_matrix_ks.irp.f`
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Mono electronic an Coulomb matrix in ao basis set
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.. c:var:: fock_matrix_beta_no_xc_ao
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.. code:: text
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double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
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double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
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File: :file:`fock_matrix_ks.irp.f`
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Mono electronic an Coulomb matrix in ao basis set
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.. c:var:: fock_matrix_energy
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.. code:: text
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double precision :: ks_energy
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double precision :: two_e_energy
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double precision :: one_e_energy
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double precision :: fock_matrix_energy
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double precision :: trace_potential_xc
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File: :file:`ks_enery.irp.f`
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Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
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.. c:var:: ks_energy
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.. c:var:: ks_energy
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.. code:: text
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.. code:: text
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@ -173,81 +74,16 @@ Providers
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.. c:var:: one_e_energy
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.. code:: text
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double precision :: ks_energy
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double precision :: two_e_energy
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double precision :: one_e_energy
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double precision :: fock_matrix_energy
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double precision :: trace_potential_xc
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File: :file:`ks_enery.irp.f`
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Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
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.. c:var:: trace_potential_xc
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.. code:: text
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double precision :: ks_energy
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double precision :: two_e_energy
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double precision :: one_e_energy
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double precision :: fock_matrix_energy
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double precision :: trace_potential_xc
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File: :file:`ks_enery.irp.f`
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Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
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.. c:var:: two_e_energy
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.. code:: text
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double precision :: ks_energy
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double precision :: two_e_energy
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double precision :: one_e_energy
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double precision :: fock_matrix_energy
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double precision :: trace_potential_xc
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File: :file:`ks_enery.irp.f`
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Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
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Subroutines / functions
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Subroutines / functions
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-----------------------
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-----------------------
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.. c:function:: check_coherence_functional
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.. c:function:: ks_cf
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.. code:: text
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.. code:: text
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subroutine check_coherence_functional
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subroutine ks_cf
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File: :file:`ks_scf.irp.f`
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.. c:function:: srs_ks_cf
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.. code:: text
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subroutine srs_ks_cf
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File: :file:`ks_scf.irp.f`
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File: :file:`ks_scf.irp.f`
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@ -65,6 +65,122 @@ Providers
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---------
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---------
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.. c:var:: ao_potential_alpha_xc
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.. code:: text
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double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
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double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
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File: :file:`pot_functionals.irp.f`
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.. c:var:: ao_potential_beta_xc
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.. code:: text
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double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
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double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
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File: :file:`pot_functionals.irp.f`
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.. c:var:: e_correlation_dft
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.. code:: text
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double precision :: e_correlation_dft
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File: :file:`pot_functionals.irp.f`
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.. c:var:: e_exchange_dft
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.. code:: text
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double precision :: e_exchange_dft
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File: :file:`pot_functionals.irp.f`
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.. c:var:: fock_matrix_alpha_no_xc_ao
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.. code:: text
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double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
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double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
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File: :file:`fock_matrix_rs_ks.irp.f`
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Mono electronic an Coulomb matrix in AO basis set
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.. c:var:: fock_matrix_beta_no_xc_ao
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.. code:: text
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double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
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double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
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File: :file:`fock_matrix_rs_ks.irp.f`
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Mono electronic an Coulomb matrix in AO basis set
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.. c:var:: fock_matrix_energy
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.. code:: text
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double precision :: rs_ks_energy
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double precision :: two_e_energy
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double precision :: one_e_energy
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double precision :: fock_matrix_energy
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double precision :: trace_potential_xc
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File: :file:`rs_ks_energy.irp.f`
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Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
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.. c:var:: one_e_energy
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.. code:: text
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double precision :: rs_ks_energy
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double precision :: two_e_energy
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double precision :: one_e_energy
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double precision :: fock_matrix_energy
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double precision :: trace_potential_xc
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File: :file:`rs_ks_energy.irp.f`
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Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
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.. c:var:: rs_ks_energy
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.. c:var:: rs_ks_energy
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.. code:: text
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.. code:: text
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@ -82,5 +198,53 @@ Providers
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||||||
|
.. c:var:: trace_potential_xc
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision :: rs_ks_energy
|
||||||
|
double precision :: two_e_energy
|
||||||
|
double precision :: one_e_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_e_energy
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision :: rs_ks_energy
|
||||||
|
double precision :: two_e_energy
|
||||||
|
double precision :: one_e_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
|
Subroutines / functions
|
||||||
-----------------------
|
-----------------------
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: check_coherence_functional
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine check_coherence_functional
|
||||||
|
|
||||||
|
File: :file:`rs_ks_scf.irp.f`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
@ -12,74 +12,3 @@ Include this module for single reference methods.
|
|||||||
Using this module, the only generator determinant is the Hartree-Fock determinant.
|
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
|
|
||||||
|
|
||||||
|
|
||||||
|
@ -101,20 +101,6 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: write_integrals
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
subroutine write_integrals
|
|
||||||
|
|
||||||
File: :file:`write_integrals_erf.irp.f`
|
|
||||||
|
|
||||||
Saves the two-electron integrals with the :math:`erf(\mu r_{12})/r_{12}` oprerator into the EZFIO folder
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: write_intro_gamess
|
.. c:function:: write_intro_gamess
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
@ -11,6 +11,7 @@ Index of Modules
|
|||||||
|
|
||||||
/modules/*
|
/modules/*
|
||||||
/programmers_guide/qp_*
|
/programmers_guide/qp_*
|
||||||
|
/programmers_guide/conventions
|
||||||
|
|
||||||
|
|
||||||
.. Auto-generated file
|
.. Auto-generated file
|
||||||
|
@ -1092,6 +1092,7 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`iset_order_big`
|
* :c:func:`iset_order_big`
|
||||||
* :c:func:`isort`
|
* :c:func:`isort`
|
||||||
* :c:func:`knowles_function`
|
* :c:func:`knowles_function`
|
||||||
|
* :c:func:`ks_cf`
|
||||||
* :c:func:`ks_scf`
|
* :c:func:`ks_scf`
|
||||||
* :c:func:`lapack_diag`
|
* :c:func:`lapack_diag`
|
||||||
* :c:func:`lapack_diagd`
|
* :c:func:`lapack_diagd`
|
||||||
@ -1292,7 +1293,6 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`spin_det_search_key`
|
* :c:func:`spin_det_search_key`
|
||||||
* :c:func:`splash_pq`
|
* :c:func:`splash_pq`
|
||||||
* :c:func:`spot_isinwf`
|
* :c:func:`spot_isinwf`
|
||||||
* :c:func:`srs_ks_cf`
|
|
||||||
* :c:func:`step_function_becke`
|
* :c:func:`step_function_becke`
|
||||||
* :c:func:`svd`
|
* :c:func:`svd`
|
||||||
* :c:func:`switch_qp_run_to_master`
|
* :c:func:`switch_qp_run_to_master`
|
||||||
@ -1328,7 +1328,6 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`write_geometry`
|
* :c:func:`write_geometry`
|
||||||
* :c:func:`write_git_log`
|
* :c:func:`write_git_log`
|
||||||
* :c:func:`write_int`
|
* :c:func:`write_int`
|
||||||
* :c:func:`write_integrals`
|
|
||||||
* :c:func:`write_integrals_erf`
|
* :c:func:`write_integrals_erf`
|
||||||
* :c:func:`write_intro_gamess`
|
* :c:func:`write_intro_gamess`
|
||||||
* :c:func:`write_mo_basis`
|
* :c:func:`write_mo_basis`
|
||||||
|
@ -15,19 +15,27 @@ cis
|
|||||||
|
|
||||||
This program can be useful in many cases:
|
This program can be useful in many cases:
|
||||||
|
|
||||||
# Ground state calculation
|
|
||||||
|
|
||||||
|
Ground state calculation
|
||||||
|
|
||||||
|
------------------------
|
||||||
|
|
||||||
To be sure to have the lowest |SCF| solution, perform an :ref:`.scf.` (see the :ref:`hartree_fock` module), then a :ref:`.cis.`, save the natural orbitals (see :ref:`.save_natorb.`) and re-run an :ref:`.scf.` optimization from this |MO| guess.
|
To be sure to have the lowest |SCF| solution, perform an :ref:`.scf.` (see the :ref:`hartree_fock` module), then a :ref:`.cis.`, save the natural orbitals (see :ref:`.save_natorb.`) and re-run an :ref:`.scf.` optimization from this |MO| guess.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
# Excited states calculations
|
Excited states calculations
|
||||||
|
|
||||||
|
---------------------------
|
||||||
|
|
||||||
The lowest excited states are much likely to be dominated by single-excitations. Therefore, running a :ref:`.cis.` will save the `n_states` lowest states within the |CIS| space in the |EZFIO| directory, which can afterwards be used as guess wave functions for a further multi-state |FCI| calculation if :option:`determinants read_wf` is set to |true| before running the :ref:`.fci.` executable.
|
The lowest excited states are much likely to be dominated by single-excitations. Therefore, running a :ref:`.cis.` will save the `n_states` lowest states within the |CIS| space in the |EZFIO| directory, which can afterwards be used as guess wave functions for a further multi-state |FCI| calculation if :option:`determinants read_wf` is set to |true| before running the :ref:`.fci.` executable.
|
||||||
|
|
||||||
If :option:`determinants s2_eig` is set to |true|, the |CIS| will only retain states having the expected |S^2| value (see :option:`determinants expected_s2`). Otherwise, the |CIS| will take the lowest :option:`determinants n_states`, whatever multiplicity they are.
|
If :option:`determinants s2_eig` is set to |true|, the |CIS| will only retain states having the expected |S^2| value (see :option:`determinants expected_s2`). Otherwise, the |CIS| will take the lowest :option:`determinants n_states`, whatever multiplicity they are.
|
||||||
|
|
||||||
# Note
|
Note
|
||||||
|
|
||||||
|
----
|
||||||
|
|
||||||
To discard some orbitals, use the :ref:`qp_set_mo_class` command to specify:
|
To discard some orbitals, use the :ref:`qp_set_mo_class` command to specify:
|
||||||
|
|
||||||
|
@ -6,6 +6,7 @@ Index of commands
|
|||||||
:glob:
|
:glob:
|
||||||
|
|
||||||
configure
|
configure
|
||||||
|
qpsh
|
||||||
qp_*
|
qp_*
|
||||||
|
|
||||||
|
|
||||||
@ -15,5 +16,6 @@ Index of programs
|
|||||||
.. toctree::
|
.. toctree::
|
||||||
:maxdepth: 1
|
:maxdepth: 1
|
||||||
:glob:
|
:glob:
|
||||||
|
|
||||||
/programs/*
|
/programs/*
|
||||||
|
|
||||||
|
149
docs/source/users_guide/qpsh.rst
Normal file
149
docs/source/users_guide/qpsh.rst
Normal file
@ -0,0 +1,149 @@
|
|||||||
|
.. _qpsh:
|
||||||
|
|
||||||
|
====
|
||||||
|
qpsh
|
||||||
|
====
|
||||||
|
|
||||||
|
.. program:: qpsh
|
||||||
|
|
||||||
|
|
||||||
|
:command:`qpsh` is the |qp| shell. It is a Bash shell with all
|
||||||
|
the required evironment variables loaded, a modified prompt, and the
|
||||||
|
:ref:`qp` command.
|
||||||
|
|
||||||
|
|
||||||
|
.. _qp:
|
||||||
|
|
||||||
|
.. program:: qp
|
||||||
|
|
||||||
|
qp
|
||||||
|
==
|
||||||
|
|
||||||
|
This command is a hub to the most used command within |qp|.
|
||||||
|
The power of the :ref:`qpsh` shell is the auto-completion that comes
|
||||||
|
when the :kbd:`<Tab>` key is pressed with the :ref:`qp` command.
|
||||||
|
|
||||||
|
|
||||||
|
EZFIO access
|
||||||
|
------------
|
||||||
|
|
||||||
|
.. option:: set_file
|
||||||
|
|
||||||
|
.. code:: bash
|
||||||
|
|
||||||
|
qp set_file EZFIO_DIR
|
||||||
|
|
||||||
|
Sets the current |EZFIO| directory. All the following instruction will be
|
||||||
|
relative to this directory.
|
||||||
|
|
||||||
|
This command is equivalent to :command:`ezfio set_file EZFIO_DIR`.
|
||||||
|
|
||||||
|
|
||||||
|
.. option:: unset_file
|
||||||
|
|
||||||
|
.. code:: bash
|
||||||
|
|
||||||
|
qp unset_file
|
||||||
|
|
||||||
|
Unsets the current |EZFIO| directory.
|
||||||
|
|
||||||
|
This command is equivalent to :command:`ezfio unset_file`.
|
||||||
|
|
||||||
|
|
||||||
|
.. option:: has
|
||||||
|
|
||||||
|
.. code:: bash
|
||||||
|
|
||||||
|
qp has <module> <parameter>
|
||||||
|
|
||||||
|
If the `<module>/<parameter>` is set in the |EZFIO| directory, returns 1.
|
||||||
|
Otherwise returns 0.
|
||||||
|
|
||||||
|
This command is equivalent to :command:`ezfio has <module> <parameter>`.
|
||||||
|
|
||||||
|
|
||||||
|
.. option:: get
|
||||||
|
|
||||||
|
.. code:: bash
|
||||||
|
|
||||||
|
qp get <module> <parameter>
|
||||||
|
|
||||||
|
Returns the value of `<module>/<parameter>`.
|
||||||
|
|
||||||
|
This command is equivalent to :command:`ezfio get <module> <parameter>`.
|
||||||
|
|
||||||
|
|
||||||
|
.. option:: set
|
||||||
|
|
||||||
|
.. code:: bash
|
||||||
|
|
||||||
|
qp set <module> <parameter> [<value>]
|
||||||
|
|
||||||
|
Sets the value of `<module>/<parameter>`. If the value is not given in
|
||||||
|
the command line it is read from the standard input.
|
||||||
|
|
||||||
|
This command is equivalent to
|
||||||
|
:command:`ezfio set <module> <parameter> [<value>]`.
|
||||||
|
|
||||||
|
|
||||||
|
Running programs
|
||||||
|
----------------
|
||||||
|
|
||||||
|
.. option:: run
|
||||||
|
|
||||||
|
.. code:: bash
|
||||||
|
|
||||||
|
qp (run|srun|mpirun) [options] <program>
|
||||||
|
|
||||||
|
Runs :ref:`qp_run`, :ref:`qp_srun`, or :ref:`qp_mpirun` using the current
|
||||||
|
|EZFIO| directory.
|
||||||
|
|
||||||
|
|
||||||
|
Getting help
|
||||||
|
------------
|
||||||
|
|
||||||
|
.. option:: man
|
||||||
|
|
||||||
|
.. code:: bash
|
||||||
|
|
||||||
|
qp man (<program>|<qp_command>)
|
||||||
|
|
||||||
|
Displays a man page for a |qp| program or a |qp| command.
|
||||||
|
|
||||||
|
|
||||||
|
Running quantum package commands
|
||||||
|
--------------------------------
|
||||||
|
|
||||||
|
The ``qp_`` commands can be run without specifying the |EZFIO| directory:
|
||||||
|
|
||||||
|
.. option:: convert_output_to_ezfio
|
||||||
|
|
||||||
|
:command:`qp convert_output_to_ezfio` : runs :ref:`qp_convert_output_to_ezfio`
|
||||||
|
|
||||||
|
.. option:: create_ezfio
|
||||||
|
|
||||||
|
:command:`qp create_ezfio` : runs :ref:`qp_create_ezfio`
|
||||||
|
|
||||||
|
.. option:: plugins
|
||||||
|
|
||||||
|
:command:`qp plugins` : runs :ref:`qp_plugins`
|
||||||
|
|
||||||
|
.. option:: reset
|
||||||
|
|
||||||
|
:command:`qp reset` : runs :ref:`qp_reset`
|
||||||
|
|
||||||
|
.. option:: set_frozen_core
|
||||||
|
|
||||||
|
:command:`qp set_frozen_core` : runs :ref:`qp_set_frozen_core`
|
||||||
|
|
||||||
|
.. option:: set_mo_class
|
||||||
|
|
||||||
|
:command:`qp set_mo_class` : runs :ref:`qp_set_mo_class`
|
||||||
|
|
||||||
|
.. option:: update
|
||||||
|
|
||||||
|
:command:`qp update` : runs :ref:`qp_update`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
@ -38,17 +38,17 @@ This program takes a reference Slater determinant of ROHF\-like occupancy, and p
|
|||||||
.sp
|
.sp
|
||||||
This program can be useful in many cases:
|
This program can be useful in many cases:
|
||||||
.sp
|
.sp
|
||||||
# Ground state calculation
|
Ground state calculation
|
||||||
.sp
|
.sp
|
||||||
To be sure to have the lowest SCF solution, perform an \&.scf. (see the hartree_fock module), then a \fI\%cis\fP, save the natural orbitals (see \&.save_natorb.) and re\-run an \&.scf. optimization from this MO guess.
|
To be sure to have the lowest SCF solution, perform an \&.scf. (see the hartree_fock module), then a \fI\%cis\fP, save the natural orbitals (see \&.save_natorb.) and re\-run an \&.scf. optimization from this MO guess.
|
||||||
.sp
|
.sp
|
||||||
# Excited states calculations
|
Excited states calculations
|
||||||
.sp
|
.sp
|
||||||
The lowest excited states are much likely to be dominated by single\-excitations. Therefore, running a \fI\%cis\fP will save the \fIn_states\fP lowest states within the CIS space in the \fI\%EZFIO\fP directory, which can afterwards be used as guess wave functions for a further multi\-state FCI calculation if \fBdeterminants read_wf\fP is set to \fBtrue\fP before running the \&.fci. executable.
|
The lowest excited states are much likely to be dominated by single\-excitations. Therefore, running a \fI\%cis\fP will save the \fIn_states\fP lowest states within the CIS space in the \fI\%EZFIO\fP directory, which can afterwards be used as guess wave functions for a further multi\-state FCI calculation if \fBdeterminants read_wf\fP is set to \fBtrue\fP before running the \&.fci. executable.
|
||||||
.sp
|
.sp
|
||||||
If \fBdeterminants s2_eig\fP is set to \fBtrue\fP, the CIS will only retain states having the expected \ewidehat{S^2} value (see \fBdeterminants expected_s2\fP). Otherwise, the CIS will take the lowest \fBdeterminants n_states\fP, whatever multiplicity they are.
|
If \fBdeterminants s2_eig\fP is set to \fBtrue\fP, the CIS will only retain states having the expected \ewidehat{S^2} value (see \fBdeterminants expected_s2\fP). Otherwise, the CIS will take the lowest \fBdeterminants n_states\fP, whatever multiplicity they are.
|
||||||
.sp
|
.sp
|
||||||
# Note
|
Note
|
||||||
.sp
|
.sp
|
||||||
To discard some orbitals, use the qp_set_mo_class command to specify:
|
To discard some orbitals, use the qp_set_mo_class command to specify:
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
|
236
man/qpsh.1
236
man/qpsh.1
@ -31,82 +31,190 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
|||||||
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||||
..
|
..
|
||||||
.sp
|
.sp
|
||||||
\fBqpsh\fP is the \fIQuantum Package\fP shell. It is a
|
\fBqpsh\fP is the \fIQuantum Package\fP shell. It is a Bash shell with all
|
||||||
.nf
|
|
||||||
|Bash|
|
|
||||||
.fi
|
|
||||||
shell with all
|
|
||||||
the required evironment variables loaded, a modified prompt, and the
|
the required evironment variables loaded, a modified prompt, and the
|
||||||
qp command.
|
\fI\%qp\fP command.
|
||||||
|
.SH QP
|
||||||
.sp
|
.sp
|
||||||
This command reads the content of the \fI\%EZFIO\fP directory and creates a temporary
|
This command is a hub to the most used command within \fIQuantum Package\fP\&.
|
||||||
file containing the data. The data is presented as a \fIReStructured Text\fP (rst)
|
The power of the \fI\%qpsh\fP shell is the auto\-completion that comes
|
||||||
document, where each section corresponds to the corresponding \fIQuantum Package\fP module. The
|
when the \fB<Tab>\fP key is pressed with the \fI\%qp\fP command.
|
||||||
content of the file can be modified to change the input parameters. When the
|
.SS EZFIO access
|
||||||
text editor is closed, the updated data is saved into the \fI\%EZFIO\fP directory.
|
|
||||||
.sp
|
|
||||||
\fBNOTE:\fP
|
|
||||||
.INDENT 0.0
|
|
||||||
.INDENT 3.5
|
|
||||||
The text editor which will be opened is defined by the \fBEDITOR\fP
|
|
||||||
environment variable. If this variable is not set, the \fBvi\fP
|
|
||||||
text editor will be used by default.
|
|
||||||
.UNINDENT
|
|
||||||
.UNINDENT
|
|
||||||
.sp
|
|
||||||
\fBWARNING:\fP
|
|
||||||
.INDENT 0.0
|
|
||||||
.INDENT 3.5
|
|
||||||
When the wave function is too large (more than 10 000 determinants), the
|
|
||||||
determinants are not displayed.
|
|
||||||
.UNINDENT
|
|
||||||
.UNINDENT
|
|
||||||
.SH USAGE
|
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
|
.TP
|
||||||
|
.B set_file
|
||||||
|
.INDENT 7.0
|
||||||
.INDENT 3.5
|
.INDENT 3.5
|
||||||
.sp
|
.sp
|
||||||
.nf
|
.nf
|
||||||
.ft C
|
.ft C
|
||||||
qp_edit [\-c] [\-h] [\-n <int>] [\-s <range>] [\-\-] EZFIO_DIR
|
qp set_file EZFIO_DIR
|
||||||
.ft P
|
|
||||||
.fi
|
|
||||||
.UNINDENT
|
|
||||||
.UNINDENT
|
|
||||||
.INDENT 0.0
|
|
||||||
.TP
|
|
||||||
.B \-c, \-\-check
|
|
||||||
Checks the input data
|
|
||||||
.UNINDENT
|
|
||||||
.INDENT 0.0
|
|
||||||
.TP
|
|
||||||
.B \-h, \-\-help
|
|
||||||
Print the help text and exits
|
|
||||||
.UNINDENT
|
|
||||||
.INDENT 0.0
|
|
||||||
.TP
|
|
||||||
.B \-n, \-\-ndet=<int>
|
|
||||||
Truncates the wavefunction to the target number of determinants
|
|
||||||
.UNINDENT
|
|
||||||
.INDENT 0.0
|
|
||||||
.TP
|
|
||||||
.B \-s, \-\-state=<range>
|
|
||||||
Select the states to extract from the \fI\%EZFIO\fP directory, using the same conventions
|
|
||||||
as qp_set_mo_class\&. See example below.
|
|
||||||
.UNINDENT
|
|
||||||
.SH EXAMPLE
|
|
||||||
.INDENT 0.0
|
|
||||||
.INDENT 3.5
|
|
||||||
.sp
|
|
||||||
.nf
|
|
||||||
.ft C
|
|
||||||
qp_edit \-\-state="[1,3\-5]" test.ezfio
|
|
||||||
.ft P
|
.ft P
|
||||||
.fi
|
.fi
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.sp
|
.sp
|
||||||
Removes all states except states 1,3,4 and 5 from \fBtest.ezfio\fP\&. The
|
Sets the current \fI\%EZFIO\fP directory. All the following instruction will be
|
||||||
resulting \fI\%EZFIO\fP directory has 4 states.
|
relative to this directory.
|
||||||
|
.sp
|
||||||
|
This command is equivalent to \fBezfio set_file EZFIO_DIR\fP\&.
|
||||||
|
.UNINDENT
|
||||||
|
.INDENT 0.0
|
||||||
|
.TP
|
||||||
|
.B unset_file
|
||||||
|
.INDENT 7.0
|
||||||
|
.INDENT 3.5
|
||||||
|
.sp
|
||||||
|
.nf
|
||||||
|
.ft C
|
||||||
|
qp unset_file
|
||||||
|
.ft P
|
||||||
|
.fi
|
||||||
|
.UNINDENT
|
||||||
|
.UNINDENT
|
||||||
|
.sp
|
||||||
|
Unsets the current \fI\%EZFIO\fP directory.
|
||||||
|
.sp
|
||||||
|
This command is equivalent to \fBezfio unset_file\fP\&.
|
||||||
|
.UNINDENT
|
||||||
|
.INDENT 0.0
|
||||||
|
.TP
|
||||||
|
.B has
|
||||||
|
.INDENT 7.0
|
||||||
|
.INDENT 3.5
|
||||||
|
.sp
|
||||||
|
.nf
|
||||||
|
.ft C
|
||||||
|
qp has <module> <parameter>
|
||||||
|
.ft P
|
||||||
|
.fi
|
||||||
|
.UNINDENT
|
||||||
|
.UNINDENT
|
||||||
|
.sp
|
||||||
|
If the \fI<module>/<parameter>\fP is set in the \fI\%EZFIO\fP directory, returns 1.
|
||||||
|
Otherwise returns 0.
|
||||||
|
.sp
|
||||||
|
This command is equivalent to \fBezfio has <module> <parameter>\fP\&.
|
||||||
|
.UNINDENT
|
||||||
|
.INDENT 0.0
|
||||||
|
.TP
|
||||||
|
.B get
|
||||||
|
.INDENT 7.0
|
||||||
|
.INDENT 3.5
|
||||||
|
.sp
|
||||||
|
.nf
|
||||||
|
.ft C
|
||||||
|
qp get <module> <parameter>
|
||||||
|
.ft P
|
||||||
|
.fi
|
||||||
|
.UNINDENT
|
||||||
|
.UNINDENT
|
||||||
|
.sp
|
||||||
|
Returns the value of \fI<module>/<parameter>\fP\&.
|
||||||
|
.sp
|
||||||
|
This command is equivalent to \fBezfio get <module> <parameter>\fP\&.
|
||||||
|
.UNINDENT
|
||||||
|
.INDENT 0.0
|
||||||
|
.TP
|
||||||
|
.B set
|
||||||
|
.INDENT 7.0
|
||||||
|
.INDENT 3.5
|
||||||
|
.sp
|
||||||
|
.nf
|
||||||
|
.ft C
|
||||||
|
qp set <module> <parameter> [<value>]
|
||||||
|
.ft P
|
||||||
|
.fi
|
||||||
|
.UNINDENT
|
||||||
|
.UNINDENT
|
||||||
|
.sp
|
||||||
|
Sets the value of \fI<module>/<parameter>\fP\&. If the value is not given in
|
||||||
|
the command line it is read from the standard input.
|
||||||
|
.sp
|
||||||
|
This command is equivalent to
|
||||||
|
\fBezfio set <module> <parameter> [<value>]\fP\&.
|
||||||
|
.UNINDENT
|
||||||
|
.SS Running programs
|
||||||
|
.INDENT 0.0
|
||||||
|
.TP
|
||||||
|
.B run
|
||||||
|
.INDENT 7.0
|
||||||
|
.INDENT 3.5
|
||||||
|
.INDENT 0.0
|
||||||
|
.INDENT 3.5
|
||||||
|
.sp
|
||||||
|
.nf
|
||||||
|
.ft C
|
||||||
|
qp (run|srun|mpirun) [options] <program>
|
||||||
|
.ft P
|
||||||
|
.fi
|
||||||
|
.UNINDENT
|
||||||
|
.UNINDENT
|
||||||
|
.UNINDENT
|
||||||
|
.UNINDENT
|
||||||
|
.sp
|
||||||
|
Runs qp_run, qp_srun, or qp_mpirun using the current
|
||||||
|
\fI\%EZFIO\fP directory.
|
||||||
|
.UNINDENT
|
||||||
|
.SS Getting help
|
||||||
|
.INDENT 0.0
|
||||||
|
.TP
|
||||||
|
.B man
|
||||||
|
.INDENT 7.0
|
||||||
|
.INDENT 3.5
|
||||||
|
.INDENT 0.0
|
||||||
|
.INDENT 3.5
|
||||||
|
.sp
|
||||||
|
.nf
|
||||||
|
.ft C
|
||||||
|
qp man (<program>|<qp_command>)
|
||||||
|
.ft P
|
||||||
|
.fi
|
||||||
|
.UNINDENT
|
||||||
|
.UNINDENT
|
||||||
|
.UNINDENT
|
||||||
|
.UNINDENT
|
||||||
|
.sp
|
||||||
|
Displays a man page for a \fIQuantum Package\fP program or a \fIQuantum Package\fP command.
|
||||||
|
.UNINDENT
|
||||||
|
.SS Running quantum package commands
|
||||||
|
.sp
|
||||||
|
The \fBqp_\fP commands can be run without specifying the \fI\%EZFIO\fP directory:
|
||||||
|
.INDENT 0.0
|
||||||
|
.TP
|
||||||
|
.B convert_output_to_ezfio
|
||||||
|
\fBqp convert_output_to_ezfio\fP : runs qp_convert_output_to_ezfio
|
||||||
|
.UNINDENT
|
||||||
|
.INDENT 0.0
|
||||||
|
.TP
|
||||||
|
.B create_ezfio
|
||||||
|
\fBqp create_ezfio\fP : runs qp_create_ezfio
|
||||||
|
.UNINDENT
|
||||||
|
.INDENT 0.0
|
||||||
|
.TP
|
||||||
|
.B plugins
|
||||||
|
\fBqp plugins\fP : runs qp_plugins
|
||||||
|
.UNINDENT
|
||||||
|
.INDENT 0.0
|
||||||
|
.TP
|
||||||
|
.B reset
|
||||||
|
\fBqp reset\fP : runs qp_reset
|
||||||
|
.UNINDENT
|
||||||
|
.INDENT 0.0
|
||||||
|
.TP
|
||||||
|
.B set_frozen_core
|
||||||
|
\fBqp set_frozen_core\fP : runs qp_set_frozen_core
|
||||||
|
.UNINDENT
|
||||||
|
.INDENT 0.0
|
||||||
|
.TP
|
||||||
|
.B set_mo_class
|
||||||
|
\fBqp set_mo_class\fP : runs qp_set_mo_class
|
||||||
|
.UNINDENT
|
||||||
|
.INDENT 0.0
|
||||||
|
.TP
|
||||||
|
.B update
|
||||||
|
\fBqp update\fP : runs qp_update
|
||||||
|
.UNINDENT
|
||||||
.SH AUTHOR
|
.SH AUTHOR
|
||||||
A. Scemama, E. Giner
|
A. Scemama, E. Giner
|
||||||
.SH COPYRIGHT
|
.SH COPYRIGHT
|
||||||
|
@ -11,7 +11,10 @@ program cis
|
|||||||
!
|
!
|
||||||
! This program can be useful in many cases:
|
! This program can be useful in many cases:
|
||||||
!
|
!
|
||||||
! # Ground state calculation
|
!
|
||||||
|
! Ground state calculation
|
||||||
|
!
|
||||||
|
! ------------------------
|
||||||
!
|
!
|
||||||
! To be sure to have the lowest |SCF| solution, perform an :ref:`.scf.`
|
! To be sure to have the lowest |SCF| solution, perform an :ref:`.scf.`
|
||||||
! (see the :ref:`hartree_fock` module), then a :ref:`.cis.`, save
|
! (see the :ref:`hartree_fock` module), then a :ref:`.cis.`, save
|
||||||
@ -19,7 +22,9 @@ program cis
|
|||||||
! :ref:`.scf.` optimization from this |MO| guess.
|
! :ref:`.scf.` optimization from this |MO| guess.
|
||||||
!
|
!
|
||||||
!
|
!
|
||||||
! # Excited states calculations
|
! Excited states calculations
|
||||||
|
!
|
||||||
|
! ---------------------------
|
||||||
!
|
!
|
||||||
! The lowest excited states are much likely to be dominated by
|
! The lowest excited states are much likely to be dominated by
|
||||||
! single-excitations. Therefore, running a :ref:`.cis.` will save
|
! single-excitations. Therefore, running a :ref:`.cis.` will save
|
||||||
@ -35,7 +40,9 @@ program cis
|
|||||||
! the lowest :option:`determinants n_states`, whatever multiplicity
|
! the lowest :option:`determinants n_states`, whatever multiplicity
|
||||||
! they are.
|
! they are.
|
||||||
!
|
!
|
||||||
! # Note
|
! Note
|
||||||
|
!
|
||||||
|
! ----
|
||||||
!
|
!
|
||||||
! To discard some orbitals, use the :ref:`qp_set_mo_class`
|
! To discard some orbitals, use the :ref:`qp_set_mo_class`
|
||||||
! command to specify:
|
! command to specify:
|
||||||
|
Loading…
Reference in New Issue
Block a user