mirror of
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8b22e38c9c
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
3491 lines
87 KiB
ReStructuredText
3491 lines
87 KiB
ReStructuredText
.. _module_bitmask:
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.. program:: bitmask
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.. default-role:: option
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==============
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bitmask module
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==============
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The central part of this module is the :file:`bitmasks_module.f90` file. It contains
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the constants that will be used to define on which kind of integer the bitmasks
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will be defined.
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In the program, to represent a determinant as a pair of bitstrings,
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the determinant should be defined as
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.. code-block:: fortran
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use bitmasks
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integer(bit_kind) :: determinant(N_int,2)
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:file:`bitmasks_routines.irp.f` contains helper routines to manipulate bitmask, like
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transforming a bit string to a list of integers for example.
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`bit_kind_shift`, `bit_kind_size` and `bit_kind` are supposed to be consistent::
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2**bit_kind_shift = bit_kind_size
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bit_kind = bit_kind_size / 8
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For an example of how to use the bitmaks, see the file :file:`example.irp.f`.
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Providers
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---------
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.. c:var:: act_bitmask
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File : :file:`bitmask/core_inact_act_virt.irp.f`
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.. code:: fortran
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integer, allocatable :: list_inact (dim_list_inact_orb)
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integer, allocatable :: list_virt (dim_list_virt_orb)
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integer, allocatable :: list_inact_reverse (mo_num)
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integer, allocatable :: list_virt_reverse (mo_num)
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integer, allocatable :: list_del_reverse (mo_num)
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integer, allocatable :: list_del (mo_num)
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integer, allocatable :: list_core (dim_list_core_orb)
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integer, allocatable :: list_core_reverse (mo_num)
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integer, allocatable :: list_act (dim_list_act_orb)
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integer, allocatable :: list_act_reverse (mo_num)
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integer(bit_kind), allocatable :: core_bitmask (N_int,2)
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integer(bit_kind), allocatable :: inact_bitmask (N_int,2)
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integer(bit_kind), allocatable :: act_bitmask (N_int,2)
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integer(bit_kind), allocatable :: virt_bitmask (N_int,2)
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integer(bit_kind), allocatable :: del_bitmask (N_int,2)
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inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
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in post CAS methods
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n_inact_orb : Number of inactive orbitals
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virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
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in post CAS methods
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n_virt_orb : Number of virtual orbitals
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list_inact : List of the inactive orbitals which are supposed to be doubly excited
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in post CAS methods
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list_virt : List of vritual orbitals which are supposed to be recieve electrons
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in post CAS methods
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list_inact_reverse : reverse list of inactive orbitals
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list_inact_reverse(i) = 0 ::> not an inactive
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list_inact_reverse(i) = k ::> IS the kth inactive
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list_virt_reverse : reverse list of virtual orbitals
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list_virt_reverse(i) = 0 ::> not an virtual
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list_virt_reverse(i) = k ::> IS the kth virtual
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list_act(i) = index of the ith active orbital
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list_act_reverse : reverse list of active orbitals
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list_act_reverse(i) = 0 ::> not an active
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list_act_reverse(i) = k ::> IS the kth active orbital
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`dim_list_core_orb`
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* :c:data:`mo_class`
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* :c:data:`mo_num`
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* :c:data:`n_core_orb`
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* :c:data:`n_int`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`core_energy`
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* :c:data:`core_energy_erf`
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* :c:data:`core_fock_operator`
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* :c:data:`core_fock_operator_erf`
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* :c:data:`eigenvectors_fock_matrix_mo`
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* :c:data:`fock_matrix_mo`
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* :c:data:`inact_virt_bitmask`
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* :c:data:`list_core_inact_act`
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* :c:data:`mo_two_e_integrals_in_map`
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* :c:data:`mo_two_e_integrals_vv_from_ao`
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* :c:data:`reunion_of_bitmask`
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* :c:data:`reunion_of_cas_inact_bitmask`
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* :c:data:`reunion_of_core_inact_bitmask`
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* :c:data:`virt_bitmask_4`
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.. c:var:: cas_bitmask
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File : :file:`bitmask/bitmasks.irp.f`
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.. code:: fortran
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integer(bit_kind), allocatable :: cas_bitmask (N_int,2,N_cas_bitmask)
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Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ezfio_filename`
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* :c:data:`full_ijkl_bitmask`
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* :c:data:`generators_bitmask_restart`
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* :c:data:`hf_bitmask`
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* :c:data:`mpi_master`
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* :c:data:`n_cas_bitmask`
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* :c:data:`n_generators_bitmask`
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* :c:data:`n_int`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`closed_shell_ref_bitmask`
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* :c:data:`psi_cas`
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* :c:data:`reunion_of_bitmask`
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* :c:data:`reunion_of_cas_inact_bitmask`
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* :c:data:`reunion_of_core_inact_act_bitmask`
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.. c:var:: closed_shell_ref_bitmask
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File : :file:`bitmask/bitmasks.irp.f`
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.. code:: fortran
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integer(bit_kind), allocatable :: closed_shell_ref_bitmask (N_int,2)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`cas_bitmask`
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* :c:data:`n_int`
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* :c:data:`ref_bitmask`
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.. c:var:: core_bitmask
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File : :file:`bitmask/core_inact_act_virt.irp.f`
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.. code:: fortran
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integer, allocatable :: list_inact (dim_list_inact_orb)
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integer, allocatable :: list_virt (dim_list_virt_orb)
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integer, allocatable :: list_inact_reverse (mo_num)
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integer, allocatable :: list_virt_reverse (mo_num)
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integer, allocatable :: list_del_reverse (mo_num)
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integer, allocatable :: list_del (mo_num)
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integer, allocatable :: list_core (dim_list_core_orb)
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integer, allocatable :: list_core_reverse (mo_num)
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integer, allocatable :: list_act (dim_list_act_orb)
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integer, allocatable :: list_act_reverse (mo_num)
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integer(bit_kind), allocatable :: core_bitmask (N_int,2)
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integer(bit_kind), allocatable :: inact_bitmask (N_int,2)
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integer(bit_kind), allocatable :: act_bitmask (N_int,2)
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integer(bit_kind), allocatable :: virt_bitmask (N_int,2)
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integer(bit_kind), allocatable :: del_bitmask (N_int,2)
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inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
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in post CAS methods
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n_inact_orb : Number of inactive orbitals
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virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
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in post CAS methods
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n_virt_orb : Number of virtual orbitals
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list_inact : List of the inactive orbitals which are supposed to be doubly excited
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in post CAS methods
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list_virt : List of vritual orbitals which are supposed to be recieve electrons
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in post CAS methods
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list_inact_reverse : reverse list of inactive orbitals
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list_inact_reverse(i) = 0 ::> not an inactive
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list_inact_reverse(i) = k ::> IS the kth inactive
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list_virt_reverse : reverse list of virtual orbitals
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list_virt_reverse(i) = 0 ::> not an virtual
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list_virt_reverse(i) = k ::> IS the kth virtual
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list_act(i) = index of the ith active orbital
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list_act_reverse : reverse list of active orbitals
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list_act_reverse(i) = 0 ::> not an active
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list_act_reverse(i) = k ::> IS the kth active orbital
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`dim_list_core_orb`
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* :c:data:`mo_class`
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* :c:data:`mo_num`
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* :c:data:`n_core_orb`
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* :c:data:`n_int`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`core_energy`
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* :c:data:`core_energy_erf`
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* :c:data:`core_fock_operator`
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* :c:data:`core_fock_operator_erf`
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* :c:data:`eigenvectors_fock_matrix_mo`
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* :c:data:`fock_matrix_mo`
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* :c:data:`inact_virt_bitmask`
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* :c:data:`list_core_inact_act`
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* :c:data:`mo_two_e_integrals_in_map`
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* :c:data:`mo_two_e_integrals_vv_from_ao`
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* :c:data:`reunion_of_bitmask`
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* :c:data:`reunion_of_cas_inact_bitmask`
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* :c:data:`reunion_of_core_inact_bitmask`
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* :c:data:`virt_bitmask_4`
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.. c:var:: core_inact_act_bitmask_4
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File : :file:`bitmask/bitmasks.irp.f`
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.. code:: fortran
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integer(bit_kind), allocatable :: core_inact_act_bitmask_4 (N_int,4)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_int`
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* :c:data:`reunion_of_core_inact_act_bitmask`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`mo_two_e_integrals_in_map`
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.. c:var:: core_inact_virt_bitmask
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File : :file:`bitmask/bitmasks.irp.f`
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.. code:: fortran
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integer(bit_kind), allocatable :: inact_virt_bitmask (N_int,2)
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integer(bit_kind), allocatable :: core_inact_virt_bitmask (N_int,2)
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Reunion of the inactive and virtual bitmasks
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`list_inact`
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* :c:data:`n_int`
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.. c:var:: del_bitmask
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File : :file:`bitmask/core_inact_act_virt.irp.f`
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.. code:: fortran
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integer, allocatable :: list_inact (dim_list_inact_orb)
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integer, allocatable :: list_virt (dim_list_virt_orb)
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integer, allocatable :: list_inact_reverse (mo_num)
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integer, allocatable :: list_virt_reverse (mo_num)
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integer, allocatable :: list_del_reverse (mo_num)
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integer, allocatable :: list_del (mo_num)
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integer, allocatable :: list_core (dim_list_core_orb)
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integer, allocatable :: list_core_reverse (mo_num)
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integer, allocatable :: list_act (dim_list_act_orb)
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integer, allocatable :: list_act_reverse (mo_num)
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integer(bit_kind), allocatable :: core_bitmask (N_int,2)
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integer(bit_kind), allocatable :: inact_bitmask (N_int,2)
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integer(bit_kind), allocatable :: act_bitmask (N_int,2)
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integer(bit_kind), allocatable :: virt_bitmask (N_int,2)
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integer(bit_kind), allocatable :: del_bitmask (N_int,2)
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inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
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in post CAS methods
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n_inact_orb : Number of inactive orbitals
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virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
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in post CAS methods
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n_virt_orb : Number of virtual orbitals
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list_inact : List of the inactive orbitals which are supposed to be doubly excited
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in post CAS methods
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list_virt : List of vritual orbitals which are supposed to be recieve electrons
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in post CAS methods
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list_inact_reverse : reverse list of inactive orbitals
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list_inact_reverse(i) = 0 ::> not an inactive
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list_inact_reverse(i) = k ::> IS the kth inactive
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list_virt_reverse : reverse list of virtual orbitals
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list_virt_reverse(i) = 0 ::> not an virtual
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list_virt_reverse(i) = k ::> IS the kth virtual
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list_act(i) = index of the ith active orbital
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list_act_reverse : reverse list of active orbitals
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list_act_reverse(i) = 0 ::> not an active
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list_act_reverse(i) = k ::> IS the kth active orbital
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`dim_list_core_orb`
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* :c:data:`mo_class`
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* :c:data:`mo_num`
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* :c:data:`n_core_orb`
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* :c:data:`n_int`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`core_energy`
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* :c:data:`core_energy_erf`
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* :c:data:`core_fock_operator`
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* :c:data:`core_fock_operator_erf`
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* :c:data:`eigenvectors_fock_matrix_mo`
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* :c:data:`fock_matrix_mo`
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* :c:data:`inact_virt_bitmask`
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* :c:data:`list_core_inact_act`
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* :c:data:`mo_two_e_integrals_in_map`
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* :c:data:`mo_two_e_integrals_vv_from_ao`
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* :c:data:`reunion_of_bitmask`
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* :c:data:`reunion_of_cas_inact_bitmask`
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* :c:data:`reunion_of_core_inact_bitmask`
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* :c:data:`virt_bitmask_4`
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.. c:var:: dim_list_act_orb
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File : :file:`bitmask/core_inact_act_virt.irp.f`
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.. code:: fortran
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integer :: dim_list_core_orb
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integer :: dim_list_inact_orb
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integer :: dim_list_virt_orb
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integer :: dim_list_act_orb
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integer :: dim_list_del_orb
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dimensions for the allocation of list_inact, list_virt, list_core and list_act
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it is at least 1
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_core_orb`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`list_inact`
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.. c:var:: dim_list_core_orb
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File : :file:`bitmask/core_inact_act_virt.irp.f`
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.. code:: fortran
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integer :: dim_list_core_orb
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integer :: dim_list_inact_orb
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integer :: dim_list_virt_orb
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integer :: dim_list_act_orb
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integer :: dim_list_del_orb
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dimensions for the allocation of list_inact, list_virt, list_core and list_act
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it is at least 1
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_core_orb`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`list_inact`
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.. c:var:: dim_list_del_orb
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File : :file:`bitmask/core_inact_act_virt.irp.f`
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.. code:: fortran
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integer :: dim_list_core_orb
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integer :: dim_list_inact_orb
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integer :: dim_list_virt_orb
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|
integer :: dim_list_act_orb
|
|
integer :: dim_list_del_orb
|
|
|
|
|
|
dimensions for the allocation of list_inact, list_virt, list_core and list_act
|
|
it is at least 1
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_core_orb`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`list_inact`
|
|
|
|
|
|
.. c:var:: dim_list_inact_orb
|
|
|
|
|
|
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: dim_list_core_orb
|
|
integer :: dim_list_inact_orb
|
|
integer :: dim_list_virt_orb
|
|
integer :: dim_list_act_orb
|
|
integer :: dim_list_del_orb
|
|
|
|
|
|
dimensions for the allocation of list_inact, list_virt, list_core and list_act
|
|
it is at least 1
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_core_orb`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`list_inact`
|
|
|
|
|
|
.. c:var:: dim_list_virt_orb
|
|
|
|
|
|
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: dim_list_core_orb
|
|
integer :: dim_list_inact_orb
|
|
integer :: dim_list_virt_orb
|
|
integer :: dim_list_act_orb
|
|
integer :: dim_list_del_orb
|
|
|
|
|
|
dimensions for the allocation of list_inact, list_virt, list_core and list_act
|
|
it is at least 1
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_core_orb`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`list_inact`
|
|
|
|
|
|
.. c:var:: full_ijkl_bitmask
|
|
|
|
|
|
File : :file:`bitmask/bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer(bit_kind), allocatable :: full_ijkl_bitmask (N_int)
|
|
|
|
|
|
Bitmask to include all possible MOs
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_class`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_int`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`cas_bitmask`
|
|
* :c:data:`fock_operator_closed_shell_ref_bitmask`
|
|
* :c:data:`fock_wee_closed_shell`
|
|
* :c:data:`full_ijkl_bitmask_4`
|
|
* :c:data:`generators_bitmask`
|
|
* :c:data:`generators_bitmask_restart`
|
|
|
|
|
|
.. c:var:: full_ijkl_bitmask_4
|
|
|
|
|
|
File : :file:`bitmask/bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer(bit_kind), allocatable :: full_ijkl_bitmask_4 (N_int,4)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`full_ijkl_bitmask`
|
|
* :c:data:`n_int`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_two_e_integrals_erf_in_map`
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|
|
|
|
|
.. c:var:: generators_bitmask
|
|
|
|
|
|
File : :file:`bitmask/bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer(bit_kind), allocatable :: generators_bitmask (N_int,2,6,N_generators_bitmask)
|
|
|
|
|
|
Bitmasks for generator determinants.
|
|
(N_int, alpha/beta, hole/particle, generator).
|
|
|
|
3rd index is :
|
|
|
|
* 1 : hole for single exc
|
|
|
|
* 2 : particle for single exc
|
|
|
|
* 3 : hole for 1st exc of double
|
|
|
|
* 4 : particle for 1st exc of double
|
|
|
|
* 5 : hole for 2nd exc of double
|
|
|
|
* 6 : particle for 2nd exc of double
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ezfio_filename`
|
|
* :c:data:`full_ijkl_bitmask`
|
|
* :c:data:`mpi_master`
|
|
* :c:data:`n_generators_bitmask`
|
|
* :c:data:`n_int`
|
|
|
|
|
|
|
|
.. c:var:: generators_bitmask_restart
|
|
|
|
|
|
File : :file:`bitmask/bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer(bit_kind), allocatable :: generators_bitmask_restart (N_int,2,6,N_generators_bitmask_restart)
|
|
|
|
|
|
Bitmasks for generator determinants.
|
|
(N_int, alpha/beta, hole/particle, generator).
|
|
|
|
3rd index is :
|
|
|
|
* 1 : hole for single exc
|
|
|
|
* 2 : particle for single exc
|
|
|
|
* 3 : hole for 1st exc of double
|
|
|
|
* 4 : particle for 1st exc of double
|
|
|
|
* 5 : hole for 2nd exc of double
|
|
|
|
* 6 : particle for 2nd exc of double
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ezfio_filename`
|
|
* :c:data:`full_ijkl_bitmask`
|
|
* :c:data:`mpi_master`
|
|
* :c:data:`n_generators_bitmask`
|
|
* :c:data:`n_generators_bitmask_restart`
|
|
* :c:data:`n_int`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`cas_bitmask`
|
|
|
|
|
|
.. c:var:: hf_bitmask
|
|
|
|
|
|
File : :file:`bitmask/bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer(bit_kind), allocatable :: hf_bitmask (N_int,2)
|
|
|
|
|
|
Hartree Fock bit mask
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`elec_alpha_num`
|
|
* :c:data:`elec_beta_num`
|
|
* :c:data:`n_int`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`cas_bitmask`
|
|
* :c:data:`degree_max_generators`
|
|
* :c:data:`double_exc_bitmask`
|
|
* :c:data:`max_degree_exc`
|
|
* :c:data:`psi_cas`
|
|
* :c:data:`psi_det`
|
|
* :c:data:`ref_bitmask`
|
|
* :c:data:`single_exc_bitmask`
|
|
* :c:data:`unpaired_alpha_electrons`
|
|
|
|
|
|
.. c:var:: i_bitmask_gen
|
|
|
|
|
|
File : :file:`bitmask/bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: i_bitmask_gen
|
|
|
|
|
|
Current bitmask for the generators
|
|
|
|
|
|
|
|
.. c:var:: inact_bitmask
|
|
|
|
|
|
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer, allocatable :: list_inact (dim_list_inact_orb)
|
|
integer, allocatable :: list_virt (dim_list_virt_orb)
|
|
integer, allocatable :: list_inact_reverse (mo_num)
|
|
integer, allocatable :: list_virt_reverse (mo_num)
|
|
integer, allocatable :: list_del_reverse (mo_num)
|
|
integer, allocatable :: list_del (mo_num)
|
|
integer, allocatable :: list_core (dim_list_core_orb)
|
|
integer, allocatable :: list_core_reverse (mo_num)
|
|
integer, allocatable :: list_act (dim_list_act_orb)
|
|
integer, allocatable :: list_act_reverse (mo_num)
|
|
integer(bit_kind), allocatable :: core_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: inact_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: act_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: virt_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: del_bitmask (N_int,2)
|
|
|
|
|
|
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
n_inact_orb : Number of inactive orbitals
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
n_virt_orb : Number of virtual orbitals
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|
list_act(i) = index of the ith active orbital
|
|
|
|
list_act_reverse : reverse list of active orbitals
|
|
list_act_reverse(i) = 0 ::> not an active
|
|
list_act_reverse(i) = k ::> IS the kth active orbital
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`dim_list_core_orb`
|
|
* :c:data:`mo_class`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_core_orb`
|
|
* :c:data:`n_int`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`core_energy`
|
|
* :c:data:`core_energy_erf`
|
|
* :c:data:`core_fock_operator`
|
|
* :c:data:`core_fock_operator_erf`
|
|
* :c:data:`eigenvectors_fock_matrix_mo`
|
|
* :c:data:`fock_matrix_mo`
|
|
* :c:data:`inact_virt_bitmask`
|
|
* :c:data:`list_core_inact_act`
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
|
* :c:data:`reunion_of_bitmask`
|
|
* :c:data:`reunion_of_cas_inact_bitmask`
|
|
* :c:data:`reunion_of_core_inact_bitmask`
|
|
* :c:data:`virt_bitmask_4`
|
|
|
|
|
|
.. c:var:: inact_virt_bitmask
|
|
|
|
|
|
File : :file:`bitmask/bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer(bit_kind), allocatable :: inact_virt_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: core_inact_virt_bitmask (N_int,2)
|
|
|
|
|
|
Reunion of the inactive and virtual bitmasks
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`list_inact`
|
|
* :c:data:`n_int`
|
|
|
|
|
|
|
|
.. c:var:: index_holes_bitmask
|
|
|
|
|
|
File : :file:`bitmask/modify_bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer, allocatable :: index_holes_bitmask (3)
|
|
|
|
|
|
Index of the holes in the generators_bitmasks
|
|
|
|
|
|
|
|
.. c:var:: index_particl_bitmask
|
|
|
|
|
|
File : :file:`bitmask/modify_bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer, allocatable :: index_particl_bitmask (3)
|
|
|
|
|
|
Index of the holes in the generators_bitmasks
|
|
|
|
|
|
|
|
.. c:var:: list_act
|
|
|
|
|
|
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer, allocatable :: list_inact (dim_list_inact_orb)
|
|
integer, allocatable :: list_virt (dim_list_virt_orb)
|
|
integer, allocatable :: list_inact_reverse (mo_num)
|
|
integer, allocatable :: list_virt_reverse (mo_num)
|
|
integer, allocatable :: list_del_reverse (mo_num)
|
|
integer, allocatable :: list_del (mo_num)
|
|
integer, allocatable :: list_core (dim_list_core_orb)
|
|
integer, allocatable :: list_core_reverse (mo_num)
|
|
integer, allocatable :: list_act (dim_list_act_orb)
|
|
integer, allocatable :: list_act_reverse (mo_num)
|
|
integer(bit_kind), allocatable :: core_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: inact_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: act_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: virt_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: del_bitmask (N_int,2)
|
|
|
|
|
|
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
n_inact_orb : Number of inactive orbitals
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
n_virt_orb : Number of virtual orbitals
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|
list_act(i) = index of the ith active orbital
|
|
|
|
list_act_reverse : reverse list of active orbitals
|
|
list_act_reverse(i) = 0 ::> not an active
|
|
list_act_reverse(i) = k ::> IS the kth active orbital
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`dim_list_core_orb`
|
|
* :c:data:`mo_class`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_core_orb`
|
|
* :c:data:`n_int`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`core_energy`
|
|
* :c:data:`core_energy_erf`
|
|
* :c:data:`core_fock_operator`
|
|
* :c:data:`core_fock_operator_erf`
|
|
* :c:data:`eigenvectors_fock_matrix_mo`
|
|
* :c:data:`fock_matrix_mo`
|
|
* :c:data:`inact_virt_bitmask`
|
|
* :c:data:`list_core_inact_act`
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
|
* :c:data:`reunion_of_bitmask`
|
|
* :c:data:`reunion_of_cas_inact_bitmask`
|
|
* :c:data:`reunion_of_core_inact_bitmask`
|
|
* :c:data:`virt_bitmask_4`
|
|
|
|
|
|
.. c:var:: list_act_reverse
|
|
|
|
|
|
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer, allocatable :: list_inact (dim_list_inact_orb)
|
|
integer, allocatable :: list_virt (dim_list_virt_orb)
|
|
integer, allocatable :: list_inact_reverse (mo_num)
|
|
integer, allocatable :: list_virt_reverse (mo_num)
|
|
integer, allocatable :: list_del_reverse (mo_num)
|
|
integer, allocatable :: list_del (mo_num)
|
|
integer, allocatable :: list_core (dim_list_core_orb)
|
|
integer, allocatable :: list_core_reverse (mo_num)
|
|
integer, allocatable :: list_act (dim_list_act_orb)
|
|
integer, allocatable :: list_act_reverse (mo_num)
|
|
integer(bit_kind), allocatable :: core_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: inact_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: act_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: virt_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: del_bitmask (N_int,2)
|
|
|
|
|
|
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
n_inact_orb : Number of inactive orbitals
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
n_virt_orb : Number of virtual orbitals
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|
list_act(i) = index of the ith active orbital
|
|
|
|
list_act_reverse : reverse list of active orbitals
|
|
list_act_reverse(i) = 0 ::> not an active
|
|
list_act_reverse(i) = k ::> IS the kth active orbital
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`dim_list_core_orb`
|
|
* :c:data:`mo_class`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_core_orb`
|
|
* :c:data:`n_int`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`core_energy`
|
|
* :c:data:`core_energy_erf`
|
|
* :c:data:`core_fock_operator`
|
|
* :c:data:`core_fock_operator_erf`
|
|
* :c:data:`eigenvectors_fock_matrix_mo`
|
|
* :c:data:`fock_matrix_mo`
|
|
* :c:data:`inact_virt_bitmask`
|
|
* :c:data:`list_core_inact_act`
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
|
* :c:data:`reunion_of_bitmask`
|
|
* :c:data:`reunion_of_cas_inact_bitmask`
|
|
* :c:data:`reunion_of_core_inact_bitmask`
|
|
* :c:data:`virt_bitmask_4`
|
|
|
|
|
|
.. c:var:: list_core
|
|
|
|
|
|
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer, allocatable :: list_inact (dim_list_inact_orb)
|
|
integer, allocatable :: list_virt (dim_list_virt_orb)
|
|
integer, allocatable :: list_inact_reverse (mo_num)
|
|
integer, allocatable :: list_virt_reverse (mo_num)
|
|
integer, allocatable :: list_del_reverse (mo_num)
|
|
integer, allocatable :: list_del (mo_num)
|
|
integer, allocatable :: list_core (dim_list_core_orb)
|
|
integer, allocatable :: list_core_reverse (mo_num)
|
|
integer, allocatable :: list_act (dim_list_act_orb)
|
|
integer, allocatable :: list_act_reverse (mo_num)
|
|
integer(bit_kind), allocatable :: core_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: inact_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: act_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: virt_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: del_bitmask (N_int,2)
|
|
|
|
|
|
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
n_inact_orb : Number of inactive orbitals
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
n_virt_orb : Number of virtual orbitals
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|
list_act(i) = index of the ith active orbital
|
|
|
|
list_act_reverse : reverse list of active orbitals
|
|
list_act_reverse(i) = 0 ::> not an active
|
|
list_act_reverse(i) = k ::> IS the kth active orbital
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`dim_list_core_orb`
|
|
* :c:data:`mo_class`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_core_orb`
|
|
* :c:data:`n_int`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`core_energy`
|
|
* :c:data:`core_energy_erf`
|
|
* :c:data:`core_fock_operator`
|
|
* :c:data:`core_fock_operator_erf`
|
|
* :c:data:`eigenvectors_fock_matrix_mo`
|
|
* :c:data:`fock_matrix_mo`
|
|
* :c:data:`inact_virt_bitmask`
|
|
* :c:data:`list_core_inact_act`
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
|
* :c:data:`reunion_of_bitmask`
|
|
* :c:data:`reunion_of_cas_inact_bitmask`
|
|
* :c:data:`reunion_of_core_inact_bitmask`
|
|
* :c:data:`virt_bitmask_4`
|
|
|
|
|
|
.. c:var:: list_core_inact_act
|
|
|
|
|
|
File : :file:`bitmask/bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer, allocatable :: list_core_inact_act (n_core_inact_act_orb)
|
|
integer, allocatable :: list_core_inact_act_reverse (mo_num)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`list_inact`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_int`
|
|
* :c:data:`reunion_of_core_inact_act_bitmask`
|
|
|
|
|
|
|
|
.. c:var:: list_core_inact_act_reverse
|
|
|
|
|
|
File : :file:`bitmask/bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer, allocatable :: list_core_inact_act (n_core_inact_act_orb)
|
|
integer, allocatable :: list_core_inact_act_reverse (mo_num)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`list_inact`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_int`
|
|
* :c:data:`reunion_of_core_inact_act_bitmask`
|
|
|
|
|
|
|
|
.. c:var:: list_core_reverse
|
|
|
|
|
|
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer, allocatable :: list_inact (dim_list_inact_orb)
|
|
integer, allocatable :: list_virt (dim_list_virt_orb)
|
|
integer, allocatable :: list_inact_reverse (mo_num)
|
|
integer, allocatable :: list_virt_reverse (mo_num)
|
|
integer, allocatable :: list_del_reverse (mo_num)
|
|
integer, allocatable :: list_del (mo_num)
|
|
integer, allocatable :: list_core (dim_list_core_orb)
|
|
integer, allocatable :: list_core_reverse (mo_num)
|
|
integer, allocatable :: list_act (dim_list_act_orb)
|
|
integer, allocatable :: list_act_reverse (mo_num)
|
|
integer(bit_kind), allocatable :: core_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: inact_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: act_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: virt_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: del_bitmask (N_int,2)
|
|
|
|
|
|
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
n_inact_orb : Number of inactive orbitals
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
n_virt_orb : Number of virtual orbitals
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|
list_act(i) = index of the ith active orbital
|
|
|
|
list_act_reverse : reverse list of active orbitals
|
|
list_act_reverse(i) = 0 ::> not an active
|
|
list_act_reverse(i) = k ::> IS the kth active orbital
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`dim_list_core_orb`
|
|
* :c:data:`mo_class`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_core_orb`
|
|
* :c:data:`n_int`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`core_energy`
|
|
* :c:data:`core_energy_erf`
|
|
* :c:data:`core_fock_operator`
|
|
* :c:data:`core_fock_operator_erf`
|
|
* :c:data:`eigenvectors_fock_matrix_mo`
|
|
* :c:data:`fock_matrix_mo`
|
|
* :c:data:`inact_virt_bitmask`
|
|
* :c:data:`list_core_inact_act`
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
|
* :c:data:`reunion_of_bitmask`
|
|
* :c:data:`reunion_of_cas_inact_bitmask`
|
|
* :c:data:`reunion_of_core_inact_bitmask`
|
|
* :c:data:`virt_bitmask_4`
|
|
|
|
|
|
.. c:var:: list_del
|
|
|
|
|
|
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer, allocatable :: list_inact (dim_list_inact_orb)
|
|
integer, allocatable :: list_virt (dim_list_virt_orb)
|
|
integer, allocatable :: list_inact_reverse (mo_num)
|
|
integer, allocatable :: list_virt_reverse (mo_num)
|
|
integer, allocatable :: list_del_reverse (mo_num)
|
|
integer, allocatable :: list_del (mo_num)
|
|
integer, allocatable :: list_core (dim_list_core_orb)
|
|
integer, allocatable :: list_core_reverse (mo_num)
|
|
integer, allocatable :: list_act (dim_list_act_orb)
|
|
integer, allocatable :: list_act_reverse (mo_num)
|
|
integer(bit_kind), allocatable :: core_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: inact_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: act_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: virt_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: del_bitmask (N_int,2)
|
|
|
|
|
|
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
n_inact_orb : Number of inactive orbitals
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
n_virt_orb : Number of virtual orbitals
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|
list_act(i) = index of the ith active orbital
|
|
|
|
list_act_reverse : reverse list of active orbitals
|
|
list_act_reverse(i) = 0 ::> not an active
|
|
list_act_reverse(i) = k ::> IS the kth active orbital
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`dim_list_core_orb`
|
|
* :c:data:`mo_class`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_core_orb`
|
|
* :c:data:`n_int`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`core_energy`
|
|
* :c:data:`core_energy_erf`
|
|
* :c:data:`core_fock_operator`
|
|
* :c:data:`core_fock_operator_erf`
|
|
* :c:data:`eigenvectors_fock_matrix_mo`
|
|
* :c:data:`fock_matrix_mo`
|
|
* :c:data:`inact_virt_bitmask`
|
|
* :c:data:`list_core_inact_act`
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
|
* :c:data:`reunion_of_bitmask`
|
|
* :c:data:`reunion_of_cas_inact_bitmask`
|
|
* :c:data:`reunion_of_core_inact_bitmask`
|
|
* :c:data:`virt_bitmask_4`
|
|
|
|
|
|
.. c:var:: list_del_reverse
|
|
|
|
|
|
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer, allocatable :: list_inact (dim_list_inact_orb)
|
|
integer, allocatable :: list_virt (dim_list_virt_orb)
|
|
integer, allocatable :: list_inact_reverse (mo_num)
|
|
integer, allocatable :: list_virt_reverse (mo_num)
|
|
integer, allocatable :: list_del_reverse (mo_num)
|
|
integer, allocatable :: list_del (mo_num)
|
|
integer, allocatable :: list_core (dim_list_core_orb)
|
|
integer, allocatable :: list_core_reverse (mo_num)
|
|
integer, allocatable :: list_act (dim_list_act_orb)
|
|
integer, allocatable :: list_act_reverse (mo_num)
|
|
integer(bit_kind), allocatable :: core_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: inact_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: act_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: virt_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: del_bitmask (N_int,2)
|
|
|
|
|
|
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
n_inact_orb : Number of inactive orbitals
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
n_virt_orb : Number of virtual orbitals
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|
list_act(i) = index of the ith active orbital
|
|
|
|
list_act_reverse : reverse list of active orbitals
|
|
list_act_reverse(i) = 0 ::> not an active
|
|
list_act_reverse(i) = k ::> IS the kth active orbital
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`dim_list_core_orb`
|
|
* :c:data:`mo_class`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_core_orb`
|
|
* :c:data:`n_int`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`core_energy`
|
|
* :c:data:`core_energy_erf`
|
|
* :c:data:`core_fock_operator`
|
|
* :c:data:`core_fock_operator_erf`
|
|
* :c:data:`eigenvectors_fock_matrix_mo`
|
|
* :c:data:`fock_matrix_mo`
|
|
* :c:data:`inact_virt_bitmask`
|
|
* :c:data:`list_core_inact_act`
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
|
* :c:data:`reunion_of_bitmask`
|
|
* :c:data:`reunion_of_cas_inact_bitmask`
|
|
* :c:data:`reunion_of_core_inact_bitmask`
|
|
* :c:data:`virt_bitmask_4`
|
|
|
|
|
|
.. c:var:: list_inact
|
|
|
|
|
|
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer, allocatable :: list_inact (dim_list_inact_orb)
|
|
integer, allocatable :: list_virt (dim_list_virt_orb)
|
|
integer, allocatable :: list_inact_reverse (mo_num)
|
|
integer, allocatable :: list_virt_reverse (mo_num)
|
|
integer, allocatable :: list_del_reverse (mo_num)
|
|
integer, allocatable :: list_del (mo_num)
|
|
integer, allocatable :: list_core (dim_list_core_orb)
|
|
integer, allocatable :: list_core_reverse (mo_num)
|
|
integer, allocatable :: list_act (dim_list_act_orb)
|
|
integer, allocatable :: list_act_reverse (mo_num)
|
|
integer(bit_kind), allocatable :: core_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: inact_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: act_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: virt_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: del_bitmask (N_int,2)
|
|
|
|
|
|
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
n_inact_orb : Number of inactive orbitals
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
n_virt_orb : Number of virtual orbitals
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|
list_act(i) = index of the ith active orbital
|
|
|
|
list_act_reverse : reverse list of active orbitals
|
|
list_act_reverse(i) = 0 ::> not an active
|
|
list_act_reverse(i) = k ::> IS the kth active orbital
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`dim_list_core_orb`
|
|
* :c:data:`mo_class`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_core_orb`
|
|
* :c:data:`n_int`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`core_energy`
|
|
* :c:data:`core_energy_erf`
|
|
* :c:data:`core_fock_operator`
|
|
* :c:data:`core_fock_operator_erf`
|
|
* :c:data:`eigenvectors_fock_matrix_mo`
|
|
* :c:data:`fock_matrix_mo`
|
|
* :c:data:`inact_virt_bitmask`
|
|
* :c:data:`list_core_inact_act`
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
|
* :c:data:`reunion_of_bitmask`
|
|
* :c:data:`reunion_of_cas_inact_bitmask`
|
|
* :c:data:`reunion_of_core_inact_bitmask`
|
|
* :c:data:`virt_bitmask_4`
|
|
|
|
|
|
.. c:var:: list_inact_reverse
|
|
|
|
|
|
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer, allocatable :: list_inact (dim_list_inact_orb)
|
|
integer, allocatable :: list_virt (dim_list_virt_orb)
|
|
integer, allocatable :: list_inact_reverse (mo_num)
|
|
integer, allocatable :: list_virt_reverse (mo_num)
|
|
integer, allocatable :: list_del_reverse (mo_num)
|
|
integer, allocatable :: list_del (mo_num)
|
|
integer, allocatable :: list_core (dim_list_core_orb)
|
|
integer, allocatable :: list_core_reverse (mo_num)
|
|
integer, allocatable :: list_act (dim_list_act_orb)
|
|
integer, allocatable :: list_act_reverse (mo_num)
|
|
integer(bit_kind), allocatable :: core_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: inact_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: act_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: virt_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: del_bitmask (N_int,2)
|
|
|
|
|
|
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
n_inact_orb : Number of inactive orbitals
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
n_virt_orb : Number of virtual orbitals
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|
list_act(i) = index of the ith active orbital
|
|
|
|
list_act_reverse : reverse list of active orbitals
|
|
list_act_reverse(i) = 0 ::> not an active
|
|
list_act_reverse(i) = k ::> IS the kth active orbital
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`dim_list_core_orb`
|
|
* :c:data:`mo_class`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_core_orb`
|
|
* :c:data:`n_int`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`core_energy`
|
|
* :c:data:`core_energy_erf`
|
|
* :c:data:`core_fock_operator`
|
|
* :c:data:`core_fock_operator_erf`
|
|
* :c:data:`eigenvectors_fock_matrix_mo`
|
|
* :c:data:`fock_matrix_mo`
|
|
* :c:data:`inact_virt_bitmask`
|
|
* :c:data:`list_core_inact_act`
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
|
* :c:data:`reunion_of_bitmask`
|
|
* :c:data:`reunion_of_cas_inact_bitmask`
|
|
* :c:data:`reunion_of_core_inact_bitmask`
|
|
* :c:data:`virt_bitmask_4`
|
|
|
|
|
|
.. c:var:: list_virt
|
|
|
|
|
|
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer, allocatable :: list_inact (dim_list_inact_orb)
|
|
integer, allocatable :: list_virt (dim_list_virt_orb)
|
|
integer, allocatable :: list_inact_reverse (mo_num)
|
|
integer, allocatable :: list_virt_reverse (mo_num)
|
|
integer, allocatable :: list_del_reverse (mo_num)
|
|
integer, allocatable :: list_del (mo_num)
|
|
integer, allocatable :: list_core (dim_list_core_orb)
|
|
integer, allocatable :: list_core_reverse (mo_num)
|
|
integer, allocatable :: list_act (dim_list_act_orb)
|
|
integer, allocatable :: list_act_reverse (mo_num)
|
|
integer(bit_kind), allocatable :: core_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: inact_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: act_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: virt_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: del_bitmask (N_int,2)
|
|
|
|
|
|
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
n_inact_orb : Number of inactive orbitals
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
n_virt_orb : Number of virtual orbitals
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|
list_act(i) = index of the ith active orbital
|
|
|
|
list_act_reverse : reverse list of active orbitals
|
|
list_act_reverse(i) = 0 ::> not an active
|
|
list_act_reverse(i) = k ::> IS the kth active orbital
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`dim_list_core_orb`
|
|
* :c:data:`mo_class`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_core_orb`
|
|
* :c:data:`n_int`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`core_energy`
|
|
* :c:data:`core_energy_erf`
|
|
* :c:data:`core_fock_operator`
|
|
* :c:data:`core_fock_operator_erf`
|
|
* :c:data:`eigenvectors_fock_matrix_mo`
|
|
* :c:data:`fock_matrix_mo`
|
|
* :c:data:`inact_virt_bitmask`
|
|
* :c:data:`list_core_inact_act`
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
|
* :c:data:`reunion_of_bitmask`
|
|
* :c:data:`reunion_of_cas_inact_bitmask`
|
|
* :c:data:`reunion_of_core_inact_bitmask`
|
|
* :c:data:`virt_bitmask_4`
|
|
|
|
|
|
.. c:var:: list_virt_reverse
|
|
|
|
|
|
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer, allocatable :: list_inact (dim_list_inact_orb)
|
|
integer, allocatable :: list_virt (dim_list_virt_orb)
|
|
integer, allocatable :: list_inact_reverse (mo_num)
|
|
integer, allocatable :: list_virt_reverse (mo_num)
|
|
integer, allocatable :: list_del_reverse (mo_num)
|
|
integer, allocatable :: list_del (mo_num)
|
|
integer, allocatable :: list_core (dim_list_core_orb)
|
|
integer, allocatable :: list_core_reverse (mo_num)
|
|
integer, allocatable :: list_act (dim_list_act_orb)
|
|
integer, allocatable :: list_act_reverse (mo_num)
|
|
integer(bit_kind), allocatable :: core_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: inact_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: act_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: virt_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: del_bitmask (N_int,2)
|
|
|
|
|
|
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
n_inact_orb : Number of inactive orbitals
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
n_virt_orb : Number of virtual orbitals
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|
list_act(i) = index of the ith active orbital
|
|
|
|
list_act_reverse : reverse list of active orbitals
|
|
list_act_reverse(i) = 0 ::> not an active
|
|
list_act_reverse(i) = k ::> IS the kth active orbital
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`dim_list_core_orb`
|
|
* :c:data:`mo_class`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_core_orb`
|
|
* :c:data:`n_int`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`core_energy`
|
|
* :c:data:`core_energy_erf`
|
|
* :c:data:`core_fock_operator`
|
|
* :c:data:`core_fock_operator_erf`
|
|
* :c:data:`eigenvectors_fock_matrix_mo`
|
|
* :c:data:`fock_matrix_mo`
|
|
* :c:data:`inact_virt_bitmask`
|
|
* :c:data:`list_core_inact_act`
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
|
* :c:data:`reunion_of_bitmask`
|
|
* :c:data:`reunion_of_cas_inact_bitmask`
|
|
* :c:data:`reunion_of_core_inact_bitmask`
|
|
* :c:data:`virt_bitmask_4`
|
|
|
|
|
|
.. c:var:: mpi_bit_kind
|
|
|
|
|
|
File : :file:`bitmask/mpi.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: mpi_bit_kind
|
|
|
|
|
|
MPI bit kind type
|
|
|
|
|
|
|
|
.. c:var:: n_act_orb
|
|
|
|
|
|
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: n_core_orb
|
|
integer :: n_inact_orb
|
|
integer :: n_act_orb
|
|
integer :: n_virt_orb
|
|
integer :: n_del_orb
|
|
|
|
|
|
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
n_inact_orb : Number of inactive orbitals
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
n_virt_orb : Number of virtual orbitals
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|
list_act(i) = index of the ith active orbital
|
|
|
|
list_act_reverse : reverse list of active orbitals
|
|
list_act_reverse(i) = 0 ::> not an active
|
|
list_act_reverse(i) = k ::> IS the kth active orbital
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_class`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`mpi_master`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`core_energy`
|
|
* :c:data:`core_energy_erf`
|
|
* :c:data:`core_fock_operator`
|
|
* :c:data:`core_fock_operator_erf`
|
|
* :c:data:`dim_list_core_orb`
|
|
* :c:data:`eigenvectors_fock_matrix_mo`
|
|
* :c:data:`fock_matrix_mo`
|
|
* :c:data:`list_inact`
|
|
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
|
* :c:data:`n_core_orb_allocate`
|
|
* :c:data:`n_inact_orb_allocate`
|
|
* :c:data:`n_virt_orb_allocate`
|
|
* :c:data:`pt2_f`
|
|
|
|
|
|
.. c:var:: n_cas_bitmask
|
|
|
|
|
|
File : :file:`bitmask/bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: n_cas_bitmask
|
|
|
|
|
|
Number of bitmasks for CAS
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ezfio_filename`
|
|
* :c:data:`mpi_master`
|
|
* :c:data:`n_int`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`cas_bitmask`
|
|
* :c:data:`psi_cas`
|
|
|
|
|
|
.. c:var:: n_core_inact_act_orb
|
|
|
|
|
|
File : :file:`bitmask/bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer(bit_kind), allocatable :: reunion_of_core_inact_act_bitmask (N_int,2)
|
|
integer :: n_core_inact_act_orb
|
|
|
|
|
|
Reunion of the core, inactive and active bitmasks
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`cas_bitmask`
|
|
* :c:data:`n_int`
|
|
* :c:data:`reunion_of_core_inact_bitmask`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`core_inact_act_bitmask_4`
|
|
* :c:data:`list_core_inact_act`
|
|
|
|
|
|
.. c:var:: n_core_inact_orb
|
|
|
|
|
|
File : :file:`bitmask/bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: n_core_inact_orb
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_int`
|
|
* :c:data:`reunion_of_core_inact_bitmask`
|
|
|
|
|
|
|
|
.. c:var:: n_core_orb
|
|
|
|
|
|
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: n_core_orb
|
|
integer :: n_inact_orb
|
|
integer :: n_act_orb
|
|
integer :: n_virt_orb
|
|
integer :: n_del_orb
|
|
|
|
|
|
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
n_inact_orb : Number of inactive orbitals
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
n_virt_orb : Number of virtual orbitals
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|
list_act(i) = index of the ith active orbital
|
|
|
|
list_act_reverse : reverse list of active orbitals
|
|
list_act_reverse(i) = 0 ::> not an active
|
|
list_act_reverse(i) = k ::> IS the kth active orbital
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_class`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`mpi_master`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`core_energy`
|
|
* :c:data:`core_energy_erf`
|
|
* :c:data:`core_fock_operator`
|
|
* :c:data:`core_fock_operator_erf`
|
|
* :c:data:`dim_list_core_orb`
|
|
* :c:data:`eigenvectors_fock_matrix_mo`
|
|
* :c:data:`fock_matrix_mo`
|
|
* :c:data:`list_inact`
|
|
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
|
* :c:data:`n_core_orb_allocate`
|
|
* :c:data:`n_inact_orb_allocate`
|
|
* :c:data:`n_virt_orb_allocate`
|
|
* :c:data:`pt2_f`
|
|
|
|
|
|
.. c:var:: n_core_orb_allocate
|
|
|
|
|
|
File : :file:`bitmask/bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: n_core_orb_allocate
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_core_orb`
|
|
|
|
|
|
|
|
.. c:var:: n_del_orb
|
|
|
|
|
|
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: n_core_orb
|
|
integer :: n_inact_orb
|
|
integer :: n_act_orb
|
|
integer :: n_virt_orb
|
|
integer :: n_del_orb
|
|
|
|
|
|
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
n_inact_orb : Number of inactive orbitals
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
n_virt_orb : Number of virtual orbitals
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|
list_act(i) = index of the ith active orbital
|
|
|
|
list_act_reverse : reverse list of active orbitals
|
|
list_act_reverse(i) = 0 ::> not an active
|
|
list_act_reverse(i) = k ::> IS the kth active orbital
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_class`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`mpi_master`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`core_energy`
|
|
* :c:data:`core_energy_erf`
|
|
* :c:data:`core_fock_operator`
|
|
* :c:data:`core_fock_operator_erf`
|
|
* :c:data:`dim_list_core_orb`
|
|
* :c:data:`eigenvectors_fock_matrix_mo`
|
|
* :c:data:`fock_matrix_mo`
|
|
* :c:data:`list_inact`
|
|
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
|
* :c:data:`n_core_orb_allocate`
|
|
* :c:data:`n_inact_orb_allocate`
|
|
* :c:data:`n_virt_orb_allocate`
|
|
* :c:data:`pt2_f`
|
|
|
|
|
|
.. c:var:: n_generators_bitmask
|
|
|
|
|
|
File : :file:`bitmask/bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: n_generators_bitmask
|
|
|
|
|
|
Number of bitmasks for generators
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ezfio_filename`
|
|
* :c:data:`mpi_master`
|
|
* :c:data:`n_int`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`cas_bitmask`
|
|
* :c:data:`generators_bitmask`
|
|
* :c:data:`generators_bitmask_restart`
|
|
|
|
|
|
.. c:var:: n_generators_bitmask_restart
|
|
|
|
|
|
File : :file:`bitmask/bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: n_generators_bitmask_restart
|
|
|
|
|
|
Number of bitmasks for generators
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ezfio_filename`
|
|
* :c:data:`mpi_master`
|
|
* :c:data:`n_int`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`generators_bitmask_restart`
|
|
|
|
|
|
.. c:var:: n_inact_orb
|
|
|
|
|
|
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: n_core_orb
|
|
integer :: n_inact_orb
|
|
integer :: n_act_orb
|
|
integer :: n_virt_orb
|
|
integer :: n_del_orb
|
|
|
|
|
|
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
n_inact_orb : Number of inactive orbitals
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
n_virt_orb : Number of virtual orbitals
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|
list_act(i) = index of the ith active orbital
|
|
|
|
list_act_reverse : reverse list of active orbitals
|
|
list_act_reverse(i) = 0 ::> not an active
|
|
list_act_reverse(i) = k ::> IS the kth active orbital
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_class`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`mpi_master`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`core_energy`
|
|
* :c:data:`core_energy_erf`
|
|
* :c:data:`core_fock_operator`
|
|
* :c:data:`core_fock_operator_erf`
|
|
* :c:data:`dim_list_core_orb`
|
|
* :c:data:`eigenvectors_fock_matrix_mo`
|
|
* :c:data:`fock_matrix_mo`
|
|
* :c:data:`list_inact`
|
|
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
|
* :c:data:`n_core_orb_allocate`
|
|
* :c:data:`n_inact_orb_allocate`
|
|
* :c:data:`n_virt_orb_allocate`
|
|
* :c:data:`pt2_f`
|
|
|
|
|
|
.. c:var:: n_inact_orb_allocate
|
|
|
|
|
|
File : :file:`bitmask/bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: n_inact_orb_allocate
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_core_orb`
|
|
|
|
|
|
|
|
.. c:var:: n_int
|
|
|
|
|
|
File : :file:`bitmask/bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: n_int
|
|
|
|
|
|
Number of 64-bit integers needed to represent determinants as binary strings
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_num`
|
|
* :c:data:`mpi_master`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`cas_bitmask`
|
|
* :c:data:`ci_electronic_energy`
|
|
* :c:data:`closed_shell_ref_bitmask`
|
|
* :c:data:`coef_hf_selector`
|
|
* :c:data:`core_inact_act_bitmask_4`
|
|
* :c:data:`degree_max_generators`
|
|
* :c:data:`det_to_occ_pattern`
|
|
* :c:data:`diagonal_h_matrix_on_psi_det`
|
|
* :c:data:`double_exc_bitmask`
|
|
* :c:data:`exc_degree_per_selectors`
|
|
* :c:data:`fock_operator_closed_shell_ref_bitmask`
|
|
* :c:data:`fock_wee_closed_shell`
|
|
* :c:data:`full_ijkl_bitmask`
|
|
* :c:data:`full_ijkl_bitmask_4`
|
|
* :c:data:`generators_bitmask`
|
|
* :c:data:`generators_bitmask_restart`
|
|
* :c:data:`global_selection_buffer`
|
|
* :c:data:`h_apply_buffer_allocated`
|
|
* :c:data:`h_matrix_all_dets`
|
|
* :c:data:`h_matrix_cas`
|
|
* :c:data:`hf_bitmask`
|
|
* :c:data:`inact_virt_bitmask`
|
|
* :c:data:`list_core_inact_act`
|
|
* :c:data:`list_inact`
|
|
* :c:data:`max_degree_exc`
|
|
* :c:data:`mo_two_e_integrals_erf_in_map`
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|
* :c:data:`n_cas_bitmask`
|
|
* :c:data:`n_core_inact_orb`
|
|
* :c:data:`n_generators_bitmask`
|
|
* :c:data:`n_generators_bitmask_restart`
|
|
* :c:data:`one_e_dm_mo_alpha`
|
|
* :c:data:`psi_bilinear_matrix_values`
|
|
* :c:data:`psi_cas`
|
|
* :c:data:`psi_cas_sorted_bit`
|
|
* :c:data:`psi_det`
|
|
* :c:data:`psi_det_alpha`
|
|
* :c:data:`psi_det_alpha_unique`
|
|
* :c:data:`psi_det_beta`
|
|
* :c:data:`psi_det_beta_unique`
|
|
* :c:data:`psi_det_generators`
|
|
* :c:data:`psi_det_hii`
|
|
* :c:data:`psi_det_sorted`
|
|
* :c:data:`psi_det_sorted_bit`
|
|
* :c:data:`psi_det_sorted_gen`
|
|
* :c:data:`psi_energy`
|
|
* :c:data:`psi_energy_two_e`
|
|
* :c:data:`psi_non_cas`
|
|
* :c:data:`psi_non_cas_sorted_bit`
|
|
* :c:data:`psi_occ_pattern`
|
|
* :c:data:`psi_selectors`
|
|
* :c:data:`psi_selectors_diag_h_mat`
|
|
* :c:data:`ref_bitmask`
|
|
* :c:data:`ref_bitmask_energy`
|
|
* :c:data:`ref_closed_shell_bitmask`
|
|
* :c:data:`reunion_of_bitmask`
|
|
* :c:data:`reunion_of_cas_inact_bitmask`
|
|
* :c:data:`reunion_of_core_inact_act_bitmask`
|
|
* :c:data:`reunion_of_core_inact_bitmask`
|
|
* :c:data:`s2_matrix_all_dets`
|
|
* :c:data:`s2_values`
|
|
* :c:data:`single_exc_bitmask`
|
|
* :c:data:`singles_alpha_csc`
|
|
* :c:data:`singles_alpha_csc_idx`
|
|
* :c:data:`singles_beta_csc`
|
|
* :c:data:`singles_beta_csc_idx`
|
|
* :c:data:`unpaired_alpha_electrons`
|
|
* :c:data:`virt_bitmask_4`
|
|
|
|
|
|
.. c:var:: n_virt_orb
|
|
|
|
|
|
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: n_core_orb
|
|
integer :: n_inact_orb
|
|
integer :: n_act_orb
|
|
integer :: n_virt_orb
|
|
integer :: n_del_orb
|
|
|
|
|
|
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
n_inact_orb : Number of inactive orbitals
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
n_virt_orb : Number of virtual orbitals
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|
list_act(i) = index of the ith active orbital
|
|
|
|
list_act_reverse : reverse list of active orbitals
|
|
list_act_reverse(i) = 0 ::> not an active
|
|
list_act_reverse(i) = k ::> IS the kth active orbital
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_class`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`mpi_master`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`core_energy`
|
|
* :c:data:`core_energy_erf`
|
|
* :c:data:`core_fock_operator`
|
|
* :c:data:`core_fock_operator_erf`
|
|
* :c:data:`dim_list_core_orb`
|
|
* :c:data:`eigenvectors_fock_matrix_mo`
|
|
* :c:data:`fock_matrix_mo`
|
|
* :c:data:`list_inact`
|
|
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
|
* :c:data:`n_core_orb_allocate`
|
|
* :c:data:`n_inact_orb_allocate`
|
|
* :c:data:`n_virt_orb_allocate`
|
|
* :c:data:`pt2_f`
|
|
|
|
|
|
.. c:var:: n_virt_orb_allocate
|
|
|
|
|
|
File : :file:`bitmask/bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: n_virt_orb_allocate
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_core_orb`
|
|
|
|
|
|
|
|
.. c:var:: ref_bitmask
|
|
|
|
|
|
File : :file:`bitmask/bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer(bit_kind), allocatable :: ref_bitmask (N_int,2)
|
|
|
|
|
|
Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`hf_bitmask`
|
|
* :c:data:`n_int`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`closed_shell_ref_bitmask`
|
|
* :c:data:`coef_hf_selector`
|
|
* :c:data:`diagonal_h_matrix_on_psi_det`
|
|
* :c:data:`exc_degree_per_selectors`
|
|
* :c:data:`psi_det_hii`
|
|
* :c:data:`psi_selectors_diag_h_mat`
|
|
* :c:data:`ref_bitmask_energy`
|
|
* :c:data:`ref_closed_shell_bitmask`
|
|
|
|
|
|
.. c:var:: reunion_of_bitmask
|
|
|
|
|
|
File : :file:`bitmask/bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer(bit_kind), allocatable :: reunion_of_bitmask (N_int,2)
|
|
|
|
|
|
Reunion of the inactive, active and virtual bitmasks
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`cas_bitmask`
|
|
* :c:data:`list_inact`
|
|
* :c:data:`n_int`
|
|
|
|
|
|
|
|
.. c:var:: reunion_of_cas_inact_bitmask
|
|
|
|
|
|
File : :file:`bitmask/bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer(bit_kind), allocatable :: reunion_of_cas_inact_bitmask (N_int,2)
|
|
|
|
|
|
Reunion of the inactive, active and virtual bitmasks
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`cas_bitmask`
|
|
* :c:data:`list_inact`
|
|
* :c:data:`n_int`
|
|
|
|
|
|
|
|
.. c:var:: reunion_of_core_inact_act_bitmask
|
|
|
|
|
|
File : :file:`bitmask/bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer(bit_kind), allocatable :: reunion_of_core_inact_act_bitmask (N_int,2)
|
|
integer :: n_core_inact_act_orb
|
|
|
|
|
|
Reunion of the core, inactive and active bitmasks
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`cas_bitmask`
|
|
* :c:data:`n_int`
|
|
* :c:data:`reunion_of_core_inact_bitmask`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`core_inact_act_bitmask_4`
|
|
* :c:data:`list_core_inact_act`
|
|
|
|
|
|
.. c:var:: reunion_of_core_inact_bitmask
|
|
|
|
|
|
File : :file:`bitmask/bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer(bit_kind), allocatable :: reunion_of_core_inact_bitmask (N_int,2)
|
|
|
|
|
|
Reunion of the core and inactive and virtual bitmasks
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`list_inact`
|
|
* :c:data:`n_int`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_core_inact_orb`
|
|
* :c:data:`reunion_of_core_inact_act_bitmask`
|
|
|
|
|
|
.. c:var:: unpaired_alpha_electrons
|
|
|
|
|
|
File : :file:`bitmask/bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer(bit_kind), allocatable :: unpaired_alpha_electrons (N_int)
|
|
|
|
|
|
Bitmask reprenting the unpaired alpha electrons in the HF_bitmask
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`hf_bitmask`
|
|
* :c:data:`n_int`
|
|
|
|
|
|
|
|
.. c:var:: virt_bitmask
|
|
|
|
|
|
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer, allocatable :: list_inact (dim_list_inact_orb)
|
|
integer, allocatable :: list_virt (dim_list_virt_orb)
|
|
integer, allocatable :: list_inact_reverse (mo_num)
|
|
integer, allocatable :: list_virt_reverse (mo_num)
|
|
integer, allocatable :: list_del_reverse (mo_num)
|
|
integer, allocatable :: list_del (mo_num)
|
|
integer, allocatable :: list_core (dim_list_core_orb)
|
|
integer, allocatable :: list_core_reverse (mo_num)
|
|
integer, allocatable :: list_act (dim_list_act_orb)
|
|
integer, allocatable :: list_act_reverse (mo_num)
|
|
integer(bit_kind), allocatable :: core_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: inact_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: act_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: virt_bitmask (N_int,2)
|
|
integer(bit_kind), allocatable :: del_bitmask (N_int,2)
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|
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inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
n_inact_orb : Number of inactive orbitals
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
n_virt_orb : Number of virtual orbitals
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|
in post CAS methods
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|
in post CAS methods
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|
list_act(i) = index of the ith active orbital
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|
|
|
list_act_reverse : reverse list of active orbitals
|
|
list_act_reverse(i) = 0 ::> not an active
|
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list_act_reverse(i) = k ::> IS the kth active orbital
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|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`dim_list_core_orb`
|
|
* :c:data:`mo_class`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_core_orb`
|
|
* :c:data:`n_int`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`core_energy`
|
|
* :c:data:`core_energy_erf`
|
|
* :c:data:`core_fock_operator`
|
|
* :c:data:`core_fock_operator_erf`
|
|
* :c:data:`eigenvectors_fock_matrix_mo`
|
|
* :c:data:`fock_matrix_mo`
|
|
* :c:data:`inact_virt_bitmask`
|
|
* :c:data:`list_core_inact_act`
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
|
* :c:data:`reunion_of_bitmask`
|
|
* :c:data:`reunion_of_cas_inact_bitmask`
|
|
* :c:data:`reunion_of_core_inact_bitmask`
|
|
* :c:data:`virt_bitmask_4`
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|
.. c:var:: virt_bitmask_4
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|
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File : :file:`bitmask/bitmasks.irp.f`
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|
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.. code:: fortran
|
|
|
|
integer(bit_kind), allocatable :: virt_bitmask_4 (N_int,4)
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Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
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|
|
|
* :c:data:`list_inact`
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* :c:data:`n_int`
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|
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Subroutines / functions
|
|
-----------------------
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|
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|
.. c:function:: bitstring_to_hexa:
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|
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File : :file:`bitmask/bitmasks_routines.irp.f`
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|
|
|
.. code:: fortran
|
|
|
|
subroutine bitstring_to_hexa( output, string, Nint )
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|
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Transform a bit string to a string in hexadecimal format for printing
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|
|
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Called by:
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|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`debug_det`
|
|
* :c:func:`debug_spindet`
|
|
|
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|
|
.. c:function:: bitstring_to_list:
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|
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File : :file:`bitmask/bitmasks_routines.irp.f`
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|
|
|
.. code:: fortran
|
|
|
|
subroutine bitstring_to_list( string, list, n_elements, Nint)
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|
|
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|
|
Gives the inidices(+1) of the bits set to 1 in the bit string
|
|
|
|
Called by:
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|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`add_integrals_to_map`
|
|
* :c:func:`add_integrals_to_map_erf`
|
|
* :c:func:`add_integrals_to_map_no_exit_34`
|
|
* :c:func:`add_integrals_to_map_three_indices`
|
|
* :c:func:`create_microlist`
|
|
* :c:func:`example_bitmask`
|
|
* :c:func:`getmobiles`
|
|
* :c:data:`list_core_inact_act`
|
|
* :c:data:`ref_bitmask_energy`
|
|
|
|
|
|
.. c:function:: bitstring_to_str:
|
|
|
|
|
|
File : :file:`bitmask/bitmasks_routines.irp.f`
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|
|
|
.. code:: fortran
|
|
|
|
subroutine bitstring_to_str( output, string, Nint )
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|
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|
|
Transform a bit string to a string for printing
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`add_integrals_to_map`
|
|
* :c:func:`add_integrals_to_map_erf`
|
|
* :c:func:`add_integrals_to_map_three_indices`
|
|
* :c:func:`example_bitmask`
|
|
* :c:func:`print_det`
|
|
* :c:func:`print_spindet`
|
|
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|
|
.. c:function:: broadcast_chunks_bit_kind:
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|
|
File : :file:`bitmask/mpi.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine broadcast_chunks_bit_kind(A, LDA)
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|
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|
|
Broadcast with chunks of ~2GB
|
|
|
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|
|
.. c:function:: clear_bit_to_integer:
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|
|
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|
|
File : :file:`bitmask/bitmasks_routines.irp.f`
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|
|
|
.. code:: fortran
|
|
|
|
subroutine clear_bit_to_integer(i_physical,key,Nint)
|
|
|
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|
|
set to 0 the bit number i_physical in the bitstring key
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`example_bitmask`
|
|
* :c:data:`ref_closed_shell_bitmask`
|
|
|
|
|
|
.. c:function:: debug_det:
|
|
|
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|
|
File : :file:`bitmask/bitmasks_routines.irp.f`
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|
|
|
.. code:: fortran
|
|
|
|
subroutine debug_det(string,Nint)
|
|
|
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|
|
Subroutine to print the content of a determinant in '+-' notation and
|
|
hexadecimal representation.
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`build_fock_tmp`
|
|
* :c:func:`example_determinants`
|
|
* :c:func:`get_excitation_degree_vector_single_or_exchange_verbose`
|
|
* :c:func:`number_of_holes_verbose`
|
|
* :c:func:`number_of_particles_verbose`
|
|
* :c:func:`routine_example_psi_det`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`bitstring_to_hexa`
|
|
* :c:func:`print_det`
|
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|
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|
|
.. c:function:: debug_spindet:
|
|
|
|
|
|
File : :file:`bitmask/bitmasks_routines.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine debug_spindet(string,Nint)
|
|
|
|
|
|
Subroutine to print the content of a determinant in '+-' notation and
|
|
hexadecimal representation.
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`bitstring_to_hexa`
|
|
* :c:func:`print_spindet`
|
|
|
|
|
|
.. c:function:: example_bitmask:
|
|
|
|
|
|
File : :file:`bitmask/example.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine example_bitmask
|
|
|
|
|
|
subroutine that illustrates the main features available in bitmask
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_core_orb`
|
|
* :c:data:`list_inact`
|
|
* :c:data:`n_int`
|
|
* :c:data:`mo_num`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`bitstring_to_list`
|
|
* :c:func:`bitstring_to_str`
|
|
* :c:func:`clear_bit_to_integer`
|
|
* :c:func:`set_bit_to_integer`
|
|
|
|
|
|
.. c:function:: initialize_bitmask_to_restart_ones:
|
|
|
|
|
|
File : :file:`bitmask/modify_bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine initialize_bitmask_to_restart_ones
|
|
|
|
|
|
Initialization of the generators_bitmask to the restart bitmask
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`generators_bitmask_restart`
|
|
* :c:data:`n_generators_bitmask`
|
|
* :c:data:`generators_bitmask`
|
|
* :c:data:`n_int`
|
|
|
|
|
|
.. c:function:: is_a_1h:
|
|
|
|
|
|
File : :file:`bitmask/bitmask_cas_routines.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
logical function is_a_1h(key_in)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_int`
|
|
|
|
|
|
.. c:function:: is_a_1h1p:
|
|
|
|
|
|
File : :file:`bitmask/bitmask_cas_routines.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
logical function is_a_1h1p(key_in)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_int`
|
|
|
|
|
|
.. c:function:: is_a_1h2p:
|
|
|
|
|
|
File : :file:`bitmask/bitmask_cas_routines.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
logical function is_a_1h2p(key_in)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_int`
|
|
|
|
|
|
.. c:function:: is_a_1p:
|
|
|
|
|
|
File : :file:`bitmask/bitmask_cas_routines.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
logical function is_a_1p(key_in)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_int`
|
|
|
|
|
|
.. c:function:: is_a_2h:
|
|
|
|
|
|
File : :file:`bitmask/bitmask_cas_routines.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
logical function is_a_2h(key_in)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_int`
|
|
|
|
|
|
.. c:function:: is_a_2h1p:
|
|
|
|
|
|
File : :file:`bitmask/bitmask_cas_routines.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
logical function is_a_2h1p(key_in)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_int`
|
|
|
|
|
|
.. c:function:: is_a_2p:
|
|
|
|
|
|
File : :file:`bitmask/bitmask_cas_routines.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
logical function is_a_2p(key_in)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_int`
|
|
|
|
|
|
.. c:function:: is_a_two_holes_two_particles:
|
|
|
|
|
|
File : :file:`bitmask/bitmask_cas_routines.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
logical function is_a_two_holes_two_particles(key_in)
|
|
|
|
|
|
logical function that returns True if the determinant 'key_in'
|
|
belongs to the 2h-2p excitation class of the DDCI space
|
|
this is calculated using the CAS_bitmask that defines the active
|
|
orbital space, the inact_bitmasl that defines the inactive oribital space
|
|
and the virt_bitmask that defines the virtual orbital space
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`cas_bitmask`
|
|
* :c:data:`reunion_of_core_inact_bitmask`
|
|
* :c:data:`list_inact`
|
|
* :c:data:`n_int`
|
|
|
|
|
|
.. c:function:: is_i_in_virtual:
|
|
|
|
|
|
File : :file:`bitmask/bitmask_cas_routines.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
logical function is_i_in_virtual(i)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`list_inact`
|
|
* :c:data:`n_int`
|
|
|
|
|
|
.. c:function:: is_the_hole_in_det:
|
|
|
|
|
|
File : :file:`bitmask/find_hole.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
logical function is_the_hole_in_det(key_in,ispin,i_hole)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_int`
|
|
|
|
|
|
.. c:function:: is_the_particl_in_det:
|
|
|
|
|
|
File : :file:`bitmask/find_hole.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
logical function is_the_particl_in_det(key_in,ispin,i_particl)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_int`
|
|
|
|
|
|
.. c:function:: list_to_bitstring:
|
|
|
|
|
|
File : :file:`bitmask/bitmasks_routines.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine list_to_bitstring( string, list, n_elements, Nint)
|
|
|
|
|
|
Returns the physical string "string(N_int,2)" from the array of
|
|
occupations "list(N_int*bit_kind_size,2)
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`hf_bitmask`
|
|
* :c:data:`list_inact`
|
|
|
|
|
|
.. c:function:: modify_bitmasks_for_hole:
|
|
|
|
|
|
File : :file:`bitmask/modify_bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine modify_bitmasks_for_hole(i_hole)
|
|
|
|
|
|
modify the generators_bitmask in order that one can only excite
|
|
the electrons occupying i_hole
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_generators_bitmask`
|
|
* :c:data:`generators_bitmask`
|
|
* :c:data:`n_int`
|
|
* :c:data:`index_holes_bitmask`
|
|
|
|
|
|
.. c:function:: modify_bitmasks_for_hole_in_out:
|
|
|
|
|
|
File : :file:`bitmask/modify_bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine modify_bitmasks_for_hole_in_out(i_hole)
|
|
|
|
|
|
modify the generators_bitmask in order that one can only excite
|
|
the electrons occupying i_hole
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_generators_bitmask`
|
|
* :c:data:`generators_bitmask`
|
|
* :c:data:`index_holes_bitmask`
|
|
|
|
|
|
.. c:function:: modify_bitmasks_for_particl:
|
|
|
|
|
|
File : :file:`bitmask/modify_bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine modify_bitmasks_for_particl(i_part)
|
|
|
|
|
|
modify the generators_bitmask in order that one can only excite
|
|
the electrons to the orbital i_part
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`index_particl_bitmask`
|
|
* :c:data:`n_generators_bitmask`
|
|
* :c:data:`generators_bitmask`
|
|
* :c:data:`n_int`
|
|
|
|
|
|
.. c:function:: number_of_holes:
|
|
|
|
|
|
File : :file:`bitmask/bitmask_cas_routines.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer function number_of_holes(key_in)
|
|
|
|
|
|
Function that returns the number of holes in the inact space
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`cas_bitmask`
|
|
* :c:data:`reunion_of_core_inact_bitmask`
|
|
* :c:data:`n_int`
|
|
|
|
|
|
.. c:function:: number_of_holes_verbose:
|
|
|
|
|
|
File : :file:`bitmask/bitmask_cas_routines.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer function number_of_holes_verbose(key_in)
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function that returns the number of holes in the inact space
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`cas_bitmask`
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* :c:data:`reunion_of_core_inact_bitmask`
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* :c:data:`n_int`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`debug_det`
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.. c:function:: number_of_particles:
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File : :file:`bitmask/bitmask_cas_routines.irp.f`
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.. code:: fortran
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integer function number_of_particles(key_in)
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function that returns the number of particles in the virtual space
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`cas_bitmask`
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* :c:data:`list_inact`
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* :c:data:`n_int`
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.. c:function:: number_of_particles_verbose:
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File : :file:`bitmask/bitmask_cas_routines.irp.f`
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.. code:: fortran
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integer function number_of_particles_verbose(key_in)
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function that returns the number of particles in the inact space
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`cas_bitmask`
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* :c:data:`list_inact`
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* :c:data:`n_int`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`debug_det`
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.. c:function:: print_det:
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File : :file:`bitmask/bitmasks_routines.irp.f`
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.. code:: fortran
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subroutine print_det(string,Nint)
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Subroutine to print the content of a determinant using the '+-' notation
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`debug_det`
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* :c:func:`example_determinants`
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* :c:func:`print_generators_bitmasks_holes`
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* :c:func:`print_generators_bitmasks_holes_for_one_generator`
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* :c:func:`print_generators_bitmasks_particles`
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* :c:func:`print_generators_bitmasks_particles_for_one_generator`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`bitstring_to_str`
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.. c:function:: print_generators_bitmasks_holes:
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File : :file:`bitmask/modify_bitmasks.irp.f`
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.. code:: fortran
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subroutine print_generators_bitmasks_holes
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`generators_bitmask`
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* :c:data:`n_int`
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* :c:data:`index_holes_bitmask`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`print_det`
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.. c:function:: print_generators_bitmasks_holes_for_one_generator:
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File : :file:`bitmask/modify_bitmasks.irp.f`
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.. code:: fortran
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subroutine print_generators_bitmasks_holes_for_one_generator(i_gen)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`generators_bitmask`
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* :c:data:`n_int`
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* :c:data:`index_holes_bitmask`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`print_det`
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.. c:function:: print_generators_bitmasks_particles:
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File : :file:`bitmask/modify_bitmasks.irp.f`
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.. code:: fortran
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subroutine print_generators_bitmasks_particles
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`index_particl_bitmask`
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* :c:data:`generators_bitmask`
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* :c:data:`n_int`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`print_det`
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.. c:function:: print_generators_bitmasks_particles_for_one_generator:
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File : :file:`bitmask/modify_bitmasks.irp.f`
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.. code:: fortran
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subroutine print_generators_bitmasks_particles_for_one_generator(i_gen)
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Needs:
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.. hlist::
|
|
:columns: 3
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* :c:data:`index_particl_bitmask`
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* :c:data:`generators_bitmask`
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* :c:data:`n_int`
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Calls:
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.. hlist::
|
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:columns: 3
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* :c:func:`print_det`
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.. c:function:: print_spindet:
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File : :file:`bitmask/bitmasks_routines.irp.f`
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.. code:: fortran
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subroutine print_spindet(string,Nint)
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Subroutine to print the content of a determinant using the '+-' notation
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Called by:
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.. hlist::
|
|
:columns: 3
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* :c:func:`debug_spindet`
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Calls:
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.. hlist::
|
|
:columns: 3
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* :c:func:`bitstring_to_str`
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.. c:function:: set_bit_to_integer:
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File : :file:`bitmask/bitmasks_routines.irp.f`
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.. code:: fortran
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subroutine set_bit_to_integer(i_physical,key,Nint)
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set to 1 the bit number i_physical in the bitstring key
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Called by:
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|
|
.. hlist::
|
|
:columns: 3
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|
|
* :c:func:`example_bitmask`
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.. c:function:: set_bitmask_hole_as_input:
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File : :file:`bitmask/modify_bitmasks.irp.f`
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.. code:: fortran
|
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|
|
subroutine set_bitmask_hole_as_input(input_bimask)
|
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|
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|
|
set the generators_bitmask for the holes
|
|
as the input_bimask
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_generators_bitmask`
|
|
* :c:data:`generators_bitmask`
|
|
* :c:data:`n_int`
|
|
* :c:data:`index_holes_bitmask`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`generators_bitmask`
|
|
|
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|
|
.. c:function:: set_bitmask_particl_as_input:
|
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|
File : :file:`bitmask/modify_bitmasks.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine set_bitmask_particl_as_input(input_bimask)
|
|
|
|
|
|
set the generators_bitmask for the particles
|
|
as the input_bimask
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`index_particl_bitmask`
|
|
* :c:data:`n_generators_bitmask`
|
|
* :c:data:`generators_bitmask`
|
|
* :c:data:`n_int`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`generators_bitmask`
|
|
|