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_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_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_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
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
..c:var:: n_inact_orb_allocate
..code:: text
integer :: n_inact_orb_allocate
File: :file:`bitmasks.irp.f`
..c:var:: n_int
..code:: text
integer :: n_int
File: :file:`bitmasks.irp.f`
Number of 64-bit integers needed to represent determinants as binary strings
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
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
Subroutine to print the content of a determinant in '+-' notation and hexadecimal representation.
..c:function:: debug_spindet
..code:: text
subroutine debug_spindet(string,Nint)
File: :file:`bitmasks_routines.irp.f`
Subroutine to print the content of a determinant in '+-' notation and hexadecimal representation.
..c:function:: initialize_bitmask_to_restart_ones
..code:: text
subroutine initialize_bitmask_to_restart_ones
File: :file:`modify_bitmasks.irp.f`
Initialization of the generators_bitmask to the restart bitmask
..c:function:: is_a_1h
..code:: text
logical function is_a_1h(key_in)
File: :file:`bitmask_cas_routines.irp.f`
..c:function:: is_a_1h1p
..code:: text
logical function is_a_1h1p(key_in)
File: :file:`bitmask_cas_routines.irp.f`
..c:function:: is_a_1h2p
..code:: text
logical function is_a_1h2p(key_in)
File: :file:`bitmask_cas_routines.irp.f`
..c:function:: is_a_1p
..code:: text
logical function is_a_1p(key_in)
File: :file:`bitmask_cas_routines.irp.f`
..c:function:: is_a_2h
..code:: text
logical function is_a_2h(key_in)
File: :file:`bitmask_cas_routines.irp.f`
..c:function:: is_a_2h1p
..code:: text
logical function is_a_2h1p(key_in)
File: :file:`bitmask_cas_routines.irp.f`
..c:function:: is_a_2p
..code:: text
logical function is_a_2p(key_in)
File: :file:`bitmask_cas_routines.irp.f`
..c:function:: is_a_two_holes_two_particles
..code:: text
logical function is_a_two_holes_two_particles(key_in)
File: :file:`bitmask_cas_routines.irp.f`
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
..c:function:: is_i_in_virtual
..code:: text
logical function is_i_in_virtual(i)
File: :file:`bitmask_cas_routines.irp.f`
..c:function:: is_the_hole_in_det
..code:: text
logical function is_the_hole_in_det(key_in,ispin,i_hole)
File: :file:`find_hole.irp.f`
..c:function:: is_the_particl_in_det
..code:: text
logical function is_the_particl_in_det(key_in,ispin,i_particl)