unset the automatic qpsh at the end of the configure
This commit is contained in:
parent
9ab0c91b32
commit
e5cbc2c466
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@ -431,7 +431,7 @@ if [[ -n $CONFIG ]] ; then
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fi
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if [[ -f ${QP_ROOT}/build.ninja ]] ; then
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[[ -z ${TRAVIS} ]] && exec ${QP_ROOT}/bin/qpsh
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[[ -z ${TRAVIS} ]] && echo "You can now run ./bin/qpsh to enter in the QP shell mode :)"
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else
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echo ""
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echo "${QP_ROOT}/build.ninja does not exist,"
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@ -126,6 +126,11 @@ EZFIO parameters
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Programs
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--------
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* :ref:`test_det`
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Providers
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---------
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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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.. 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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.. 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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.. 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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.. 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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@ -172,85 +73,6 @@ 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:: check_coherence_functional
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.. code:: text
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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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Produce `Kohn_Sham` MO orbital output: mo_basis.mo_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
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@ -65,6 +65,122 @@ 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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@ -81,6 +197,54 @@ 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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@ -12,74 +12,3 @@ 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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@ -101,20 +101,6 @@ 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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@ -1292,13 +1292,13 @@ Index of Subroutines/Functions
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* :c:func:`spin_det_search_key`
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* :c:func:`splash_pq`
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* :c:func:`spot_isinwf`
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* :c:func:`srs_ks_cf`
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* :c:func:`step_function_becke`
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* :c:func:`svd`
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* :c:func:`switch_qp_run_to_master`
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* :c:func:`tamiser`
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* :c:func:`task_done_to_taskserver`
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* :c:func:`tasks_done_to_taskserver`
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* :c:func:`test_det`
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* :c:func:`testteethbuilding`
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* :c:func:`total_memory`
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* :c:func:`two_e_integrals_index`
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@ -1328,7 +1328,6 @@ Index of Subroutines/Functions
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* :c:func:`write_geometry`
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* :c:func:`write_git_log`
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* :c:func:`write_int`
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* :c:func:`write_integrals`
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* :c:func:`write_integrals_erf`
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* :c:func:`write_intro_gamess`
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* :c:func:`write_mo_basis`
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@ -2,12 +2,12 @@
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becke_numerical_grid
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====================
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This module contains all quantities needed to build the Becke's grid used in general for DFT integration. Note that it can be used for whatever integration in R^3 as long as the functions to be integrated are mostly concentrated near the atomic regions.
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This module contains all quantities needed to build Becke's grid used in general for DFT integration. Note that it can be used for whatever integration in R^3 as long as the functions to be integrated are mostly concentrated near the atomic regions.
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This grid is built as the reunion of a spherical grid around each atom. Each spherical grid contains
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a certain number of radial and angular points. No pruning is done on the angular part of the grid.
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The main keyword for that modue is:
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The main keyword for that module is:
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* :option:`becke_numerical_grid grid_type_sgn` which controls the precision of the grid according the standard **SG-n** grids. This keyword controls the two providers `n_points_integration_angular` `n_points_radial_grid`.
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Reference in New Issue