merge with scemama
This commit is contained in:
Emmanuel Giner
parent
1ecd6d6b47
commit
1cf73ea3b6
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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_without_kin (mo_num,mo_num,N_states)
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File: :file:`sr_coulomb.irp.f`
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File: :file:`effective_pot.irp.f`
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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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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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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_without_kin (mo_num,mo_num,N_states)
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File: :file:`sr_coulomb.irp.f`
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File: :file:`effective_pot.irp.f`
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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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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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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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@ -33,33 +33,6 @@ 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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.. code:: text
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@ -75,20 +48,6 @@ 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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.. code:: text
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@ -117,29 +76,3 @@ Providers
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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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@ -57,6 +57,105 @@ Providers
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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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.. code:: text
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@ -73,17 +172,82 @@ 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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-----------------------
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.. c:function:: ks_cf
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.. c:function:: check_coherence_functional
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.. code:: text
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subroutine ks_cf
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subroutine check_coherence_functional
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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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@ -65,122 +65,6 @@ Providers
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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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.. code:: text
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@ -197,54 +81,6 @@ Providers
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.. c:var:: trace_potential_xc
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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:: two_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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Subroutines / functions
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-----------------------
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.. c:function:: check_coherence_functional
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.. code:: text
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subroutine check_coherence_functional
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File: :file:`rs_ks_scf.irp.f`
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@ -12,3 +12,74 @@ Include this module for single reference methods.
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Using this module, the only generator determinant is the Hartree-Fock determinant.
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Providers
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---------
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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_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:: select_max
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.. code:: text
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double precision, allocatable :: select_max (1)
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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 select_max
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@ -101,6 +101,20 @@ Subroutines / functions
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.. c:function:: write_integrals
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.. code:: text
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subroutine write_integrals
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File: :file:`write_integrals_erf.irp.f`
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Saves the two-electron integrals with the :math:`erf(\mu r_{12})/r_{12}` oprerator into the EZFIO folder
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.. c:function:: write_intro_gamess
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.. code:: text
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@ -1092,7 +1092,6 @@ Index of Subroutines/Functions
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* :c:func:`iset_order_big`
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* :c:func:`isort`
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* :c:func:`knowles_function`
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* :c:func:`ks_cf`
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* :c:func:`ks_scf`
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* :c:func:`lapack_diag`
|
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* :c:func:`lapack_diagd`
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|
|
@ -1293,6 +1292,7 @@ Index of Subroutines/Functions
|
|||
* :c:func:`spin_det_search_key`
|
||||
* :c:func:`splash_pq`
|
||||
* :c:func:`spot_isinwf`
|
||||
* :c:func:`srs_ks_cf`
|
||||
* :c:func:`step_function_becke`
|
||||
* :c:func:`svd`
|
||||
* :c:func:`switch_qp_run_to_master`
|
||||
|
|
@ -1328,6 +1328,7 @@ Index of Subroutines/Functions
|
|||
* :c:func:`write_geometry`
|
||||
* :c:func:`write_git_log`
|
||||
* :c:func:`write_int`
|
||||
* :c:func:`write_integrals`
|
||||
* :c:func:`write_integrals_erf`
|
||||
* :c:func:`write_intro_gamess`
|
||||
* :c:func:`write_mo_basis`
|
||||
|
|
|
|||
|
|
@ -23,7 +23,7 @@ cis
|
|||
|
||||
# Excited states calculations
|
||||
|
||||
The lowest excited states are much likely to be dominated by single-excitations. Therefore, running a :ref:`cis/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/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.
|
||||
|
||||
|
|
|
|||
|
|
@ -44,7 +44,7 @@ To be sure to have the lowest SCF solution, perform an \&.scf. (see the hartree_
|
|||
.sp
|
||||
# Excited states calculations
|
||||
.sp
|
||||
The lowest excited states are much likely to be dominated by single\-excitations. Therefore, running a cis/cis 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/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
|
||||
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
|
||||
|
|
|
|||
Loading…
Reference in New Issue