bitmask module

The central part of this module is the bitmasks_module.f90 file. It contains the constants that will be used to define on which kind of integer the bitmasks will be defined.

In the program, to represent a determinant as a pair of bitstrings, the determinant should be defined as

use bitmasks
integer(bit_kind)  :: determinant(N_int,2)

bitmasks_routines.irp.f contains helper routines to manipulate bitmask, like transforming a bit string to a list of integers for example.

bit_kind_shift, bit_kind_size and bit_kind are supposed to be consistent:

2**bit_kind_shift = bit_kind_size
bit_kind = bit_kind_size / 8

For an example of how to use the bitmaks, see the file example.irp.f.

Providers

act_bitmask

File : bitmask/core_inact_act_virt.irp.f

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:

dim_list_core_orb mo_class

mo_num n_core_orb

n_int

Needed by:

core_energy core_energy_erf core_fock_operator core_fock_operator_erf eigenvectors_fock_matrix_mo

fock_matrix_mo inact_virt_bitmask list_core_inact_act mo_two_e_integrals_in_map mo_two_e_integrals_vv_from_ao

reunion_of_bitmask reunion_of_cas_inact_bitmask reunion_of_core_inact_bitmask virt_bitmask_4

cas_bitmask

File : bitmask/bitmasks.irp.f

integer(bit_kind), allocatable  :: cas_bitmask  (N_int,2,N_cas_bitmask)

Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)

Needs:

ezfio_filename full_ijkl_bitmask generators_bitmask_restart

hf_bitmask mpi_master n_cas_bitmask

n_generators_bitmask n_int

Needed by:

closed_shell_ref_bitmask psi_cas

reunion_of_bitmask reunion_of_cas_inact_bitmask

reunion_of_core_inact_act_bitmask

closed_shell_ref_bitmask

File : bitmask/bitmasks.irp.f

integer(bit_kind), allocatable  :: closed_shell_ref_bitmask     (N_int,2)

Needs:

cas_bitmask

n_int

ref_bitmask

core_bitmask

File : bitmask/core_inact_act_virt.irp.f

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:

dim_list_core_orb mo_class

mo_num n_core_orb

n_int

Needed by:

core_energy core_energy_erf core_fock_operator core_fock_operator_erf eigenvectors_fock_matrix_mo

fock_matrix_mo inact_virt_bitmask list_core_inact_act mo_two_e_integrals_in_map mo_two_e_integrals_vv_from_ao

reunion_of_bitmask reunion_of_cas_inact_bitmask reunion_of_core_inact_bitmask virt_bitmask_4

core_inact_act_bitmask_4

File : bitmask/bitmasks.irp.f

integer(bit_kind), allocatable  :: core_inact_act_bitmask_4     (N_int,4)

Needs:

n_int

reunion_of_core_inact_act_bitmask

Needed by:

mo_two_e_integrals_in_map

core_inact_virt_bitmask

File : bitmask/bitmasks.irp.f

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:

list_inact

n_int

del_bitmask

File : bitmask/core_inact_act_virt.irp.f

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:

dim_list_core_orb mo_class

mo_num n_core_orb

n_int

Needed by:

core_energy core_energy_erf core_fock_operator core_fock_operator_erf eigenvectors_fock_matrix_mo

fock_matrix_mo inact_virt_bitmask list_core_inact_act mo_two_e_integrals_in_map mo_two_e_integrals_vv_from_ao

reunion_of_bitmask reunion_of_cas_inact_bitmask reunion_of_core_inact_bitmask virt_bitmask_4

dim_list_act_orb

File : bitmask/core_inact_act_virt.irp.f

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:

n_core_orb

Needed by:

list_inact

dim_list_core_orb

File : bitmask/core_inact_act_virt.irp.f

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:

n_core_orb

Needed by:

list_inact

dim_list_del_orb

File : bitmask/core_inact_act_virt.irp.f

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:

n_core_orb

Needed by:

list_inact

dim_list_inact_orb

File : bitmask/core_inact_act_virt.irp.f

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:

n_core_orb

Needed by:

list_inact

dim_list_virt_orb

File : bitmask/core_inact_act_virt.irp.f

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:

n_core_orb

Needed by:

list_inact

full_ijkl_bitmask

File : bitmask/bitmasks.irp.f

integer(bit_kind), allocatable  :: full_ijkl_bitmask    (N_int)

Bitmask to include all possible MOs

Needs:

mo_class

mo_num

n_int

Needed by:

cas_bitmask fock_operator_closed_shell_ref_bitmask

fock_wee_closed_shell full_ijkl_bitmask_4

generators_bitmask generators_bitmask_restart

full_ijkl_bitmask_4

File : bitmask/bitmasks.irp.f

integer(bit_kind), allocatable  :: full_ijkl_bitmask_4  (N_int,4)

Needs:

full_ijkl_bitmask

n_int

Needed by:

mo_two_e_integrals_erf_in_map

mo_two_e_integrals_in_map

generators_bitmask

File : bitmask/bitmasks.irp.f

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:

ezfio_filename full_ijkl_bitmask

mpi_master n_generators_bitmask

n_int

generators_bitmask_restart

File : bitmask/bitmasks.irp.f

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:

ezfio_filename full_ijkl_bitmask

mpi_master n_generators_bitmask

n_generators_bitmask_restart n_int

Needed by:

cas_bitmask

hf_bitmask

File : bitmask/bitmasks.irp.f

integer(bit_kind), allocatable  :: hf_bitmask   (N_int,2)

Hartree Fock bit mask

Needs:

elec_alpha_num

elec_beta_num

n_int

Needed by:

cas_bitmask degree_max_generators double_exc_bitmask

max_degree_exc psi_cas psi_det

ref_bitmask single_exc_bitmask unpaired_alpha_electrons

i_bitmask_gen

File : bitmask/bitmasks.irp.f

integer :: i_bitmask_gen

Current bitmask for the generators

inact_bitmask

File : bitmask/core_inact_act_virt.irp.f

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:

dim_list_core_orb mo_class

mo_num n_core_orb

n_int

Needed by:

core_energy core_energy_erf core_fock_operator core_fock_operator_erf eigenvectors_fock_matrix_mo

fock_matrix_mo inact_virt_bitmask list_core_inact_act mo_two_e_integrals_in_map mo_two_e_integrals_vv_from_ao

reunion_of_bitmask reunion_of_cas_inact_bitmask reunion_of_core_inact_bitmask virt_bitmask_4

inact_virt_bitmask

File : bitmask/bitmasks.irp.f

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:

list_inact

n_int

index_holes_bitmask

File : bitmask/modify_bitmasks.irp.f

integer, allocatable    :: index_holes_bitmask  (3)

Index of the holes in the generators_bitmasks

index_particl_bitmask

File : bitmask/modify_bitmasks.irp.f

integer, allocatable    :: index_particl_bitmask        (3)

Index of the holes in the generators_bitmasks

list_act

File : bitmask/core_inact_act_virt.irp.f

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:

dim_list_core_orb mo_class

mo_num n_core_orb

n_int

Needed by:

core_energy core_energy_erf core_fock_operator core_fock_operator_erf eigenvectors_fock_matrix_mo

fock_matrix_mo inact_virt_bitmask list_core_inact_act mo_two_e_integrals_in_map mo_two_e_integrals_vv_from_ao

reunion_of_bitmask reunion_of_cas_inact_bitmask reunion_of_core_inact_bitmask virt_bitmask_4

list_act_reverse

File : bitmask/core_inact_act_virt.irp.f

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:

dim_list_core_orb mo_class

mo_num n_core_orb

n_int

Needed by:

core_energy core_energy_erf core_fock_operator core_fock_operator_erf eigenvectors_fock_matrix_mo

fock_matrix_mo inact_virt_bitmask list_core_inact_act mo_two_e_integrals_in_map mo_two_e_integrals_vv_from_ao

reunion_of_bitmask reunion_of_cas_inact_bitmask reunion_of_core_inact_bitmask virt_bitmask_4

list_core

File : bitmask/core_inact_act_virt.irp.f

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:

dim_list_core_orb mo_class

mo_num n_core_orb

n_int

Needed by:

core_energy core_energy_erf core_fock_operator core_fock_operator_erf eigenvectors_fock_matrix_mo

fock_matrix_mo inact_virt_bitmask list_core_inact_act mo_two_e_integrals_in_map mo_two_e_integrals_vv_from_ao

reunion_of_bitmask reunion_of_cas_inact_bitmask reunion_of_core_inact_bitmask virt_bitmask_4

list_core_inact_act

File : bitmask/bitmasks.irp.f

integer, allocatable    :: list_core_inact_act  (n_core_inact_act_orb)
integer, allocatable    :: list_core_inact_act_reverse  (mo_num)

Needs:

list_inact mo_num

n_int

reunion_of_core_inact_act_bitmask

list_core_inact_act_reverse

File : bitmask/bitmasks.irp.f

integer, allocatable    :: list_core_inact_act  (n_core_inact_act_orb)
integer, allocatable    :: list_core_inact_act_reverse  (mo_num)

Needs:

list_inact mo_num

n_int

reunion_of_core_inact_act_bitmask

list_core_reverse

File : bitmask/core_inact_act_virt.irp.f

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:

dim_list_core_orb mo_class

mo_num n_core_orb

n_int

Needed by:

core_energy core_energy_erf core_fock_operator core_fock_operator_erf eigenvectors_fock_matrix_mo

fock_matrix_mo inact_virt_bitmask list_core_inact_act mo_two_e_integrals_in_map mo_two_e_integrals_vv_from_ao

reunion_of_bitmask reunion_of_cas_inact_bitmask reunion_of_core_inact_bitmask virt_bitmask_4

list_del

File : bitmask/core_inact_act_virt.irp.f

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:

dim_list_core_orb mo_class

mo_num n_core_orb

n_int

Needed by:

core_energy core_energy_erf core_fock_operator core_fock_operator_erf eigenvectors_fock_matrix_mo

fock_matrix_mo inact_virt_bitmask list_core_inact_act mo_two_e_integrals_in_map mo_two_e_integrals_vv_from_ao

reunion_of_bitmask reunion_of_cas_inact_bitmask reunion_of_core_inact_bitmask virt_bitmask_4

list_del_reverse

File : bitmask/core_inact_act_virt.irp.f

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:

dim_list_core_orb mo_class

mo_num n_core_orb

n_int

Needed by:

core_energy core_energy_erf core_fock_operator core_fock_operator_erf eigenvectors_fock_matrix_mo

fock_matrix_mo inact_virt_bitmask list_core_inact_act mo_two_e_integrals_in_map mo_two_e_integrals_vv_from_ao

reunion_of_bitmask reunion_of_cas_inact_bitmask reunion_of_core_inact_bitmask virt_bitmask_4

list_inact

File : bitmask/core_inact_act_virt.irp.f

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:

dim_list_core_orb mo_class

mo_num n_core_orb

n_int

Needed by:

core_energy core_energy_erf core_fock_operator core_fock_operator_erf eigenvectors_fock_matrix_mo

fock_matrix_mo inact_virt_bitmask list_core_inact_act mo_two_e_integrals_in_map mo_two_e_integrals_vv_from_ao

reunion_of_bitmask reunion_of_cas_inact_bitmask reunion_of_core_inact_bitmask virt_bitmask_4

list_inact_reverse

File : bitmask/core_inact_act_virt.irp.f

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:

dim_list_core_orb mo_class

mo_num n_core_orb

n_int

Needed by:

core_energy core_energy_erf core_fock_operator core_fock_operator_erf eigenvectors_fock_matrix_mo

fock_matrix_mo inact_virt_bitmask list_core_inact_act mo_two_e_integrals_in_map mo_two_e_integrals_vv_from_ao

reunion_of_bitmask reunion_of_cas_inact_bitmask reunion_of_core_inact_bitmask virt_bitmask_4

list_virt

File : bitmask/core_inact_act_virt.irp.f

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:

dim_list_core_orb mo_class

mo_num n_core_orb

n_int

Needed by:

core_energy core_energy_erf core_fock_operator core_fock_operator_erf eigenvectors_fock_matrix_mo

fock_matrix_mo inact_virt_bitmask list_core_inact_act mo_two_e_integrals_in_map mo_two_e_integrals_vv_from_ao

reunion_of_bitmask reunion_of_cas_inact_bitmask reunion_of_core_inact_bitmask virt_bitmask_4

list_virt_reverse

File : bitmask/core_inact_act_virt.irp.f

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:

dim_list_core_orb mo_class

mo_num n_core_orb

n_int

Needed by:

core_energy core_energy_erf core_fock_operator core_fock_operator_erf eigenvectors_fock_matrix_mo

fock_matrix_mo inact_virt_bitmask list_core_inact_act mo_two_e_integrals_in_map mo_two_e_integrals_vv_from_ao

reunion_of_bitmask reunion_of_cas_inact_bitmask reunion_of_core_inact_bitmask virt_bitmask_4

mpi_bit_kind

File : bitmask/mpi.irp.f

integer :: mpi_bit_kind

MPI bit kind type

n_act_orb

File : bitmask/core_inact_act_virt.irp.f

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:

mo_class

mo_num

mpi_master

Needed by:

core_energy core_energy_erf core_fock_operator core_fock_operator_erf dim_list_core_orb

eigenvectors_fock_matrix_mo fock_matrix_mo list_inact mo_two_e_integrals_vv_from_ao

n_core_orb_allocate n_inact_orb_allocate n_virt_orb_allocate pt2_f

n_cas_bitmask

File : bitmask/bitmasks.irp.f

integer :: n_cas_bitmask

Number of bitmasks for CAS

Needs:

ezfio_filename

mpi_master

n_int

Needed by:

cas_bitmask

psi_cas

n_core_inact_act_orb

File : bitmask/bitmasks.irp.f

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:

cas_bitmask

n_int

reunion_of_core_inact_bitmask

Needed by:

core_inact_act_bitmask_4

list_core_inact_act

n_core_inact_orb

File : bitmask/bitmasks.irp.f

integer :: n_core_inact_orb

Needs:

n_int

reunion_of_core_inact_bitmask

n_core_orb

File : bitmask/core_inact_act_virt.irp.f

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:

mo_class

mo_num

mpi_master

Needed by:

core_energy core_energy_erf core_fock_operator core_fock_operator_erf dim_list_core_orb

eigenvectors_fock_matrix_mo fock_matrix_mo list_inact mo_two_e_integrals_vv_from_ao

n_core_orb_allocate n_inact_orb_allocate n_virt_orb_allocate pt2_f

n_core_orb_allocate

File : bitmask/bitmasks.irp.f

integer :: n_core_orb_allocate

Needs:

n_core_orb

n_del_orb

File : bitmask/core_inact_act_virt.irp.f

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:

mo_class

mo_num

mpi_master

Needed by:

core_energy core_energy_erf core_fock_operator core_fock_operator_erf dim_list_core_orb

eigenvectors_fock_matrix_mo fock_matrix_mo list_inact mo_two_e_integrals_vv_from_ao

n_core_orb_allocate n_inact_orb_allocate n_virt_orb_allocate pt2_f

n_generators_bitmask

File : bitmask/bitmasks.irp.f

integer :: n_generators_bitmask

Number of bitmasks for generators

Needs:

ezfio_filename

mpi_master

n_int

Needed by:

cas_bitmask

generators_bitmask

generators_bitmask_restart

n_generators_bitmask_restart

File : bitmask/bitmasks.irp.f

integer :: n_generators_bitmask_restart

Number of bitmasks for generators

Needs:

ezfio_filename

mpi_master

n_int

Needed by:

generators_bitmask_restart

n_inact_orb

File : bitmask/core_inact_act_virt.irp.f

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:

mo_class

mo_num

mpi_master

Needed by:

core_energy core_energy_erf core_fock_operator core_fock_operator_erf dim_list_core_orb

eigenvectors_fock_matrix_mo fock_matrix_mo list_inact mo_two_e_integrals_vv_from_ao

n_core_orb_allocate n_inact_orb_allocate n_virt_orb_allocate pt2_f

n_inact_orb_allocate

File : bitmask/bitmasks.irp.f

integer :: n_inact_orb_allocate

Needs:

n_core_orb

n_int

File : bitmask/bitmasks.irp.f

integer :: n_int

Number of 64-bit integers needed to represent determinants as binary strings

Needs:

mo_num

mpi_master

Needed by:

cas_bitmask ci_electronic_energy closed_shell_ref_bitmask coef_hf_selector core_inact_act_bitmask_4 degree_max_generators det_to_occ_pattern diagonal_h_matrix_on_psi_det double_exc_bitmask exc_degree_per_selectors fock_operator_closed_shell_ref_bitmask fock_wee_closed_shell full_ijkl_bitmask full_ijkl_bitmask_4 generators_bitmask generators_bitmask_restart h_apply_buffer_allocated h_matrix_all_dets h_matrix_cas hf_bitmask inact_virt_bitmask list_core_inact_act list_inact

max_degree_exc mo_two_e_integrals_erf_in_map mo_two_e_integrals_in_map n_cas_bitmask n_core_inact_orb n_generators_bitmask n_generators_bitmask_restart one_e_dm_mo_alpha psi_bilinear_matrix_values psi_cas psi_cas_sorted_bit psi_det psi_det_alpha psi_det_alpha_unique psi_det_beta psi_det_beta_unique psi_det_generators psi_det_hii psi_det_sorted psi_det_sorted_bit psi_det_sorted_gen psi_energy

psi_energy_two_e psi_non_cas psi_non_cas_sorted_bit psi_occ_pattern psi_selectors psi_selectors_diag_h_mat ref_bitmask ref_bitmask_energy ref_closed_shell_bitmask reunion_of_bitmask reunion_of_cas_inact_bitmask reunion_of_core_inact_act_bitmask reunion_of_core_inact_bitmask s2_matrix_all_dets s2_values single_exc_bitmask singles_alpha_csc singles_alpha_csc_idx singles_beta_csc singles_beta_csc_idx unpaired_alpha_electrons virt_bitmask_4

n_virt_orb

File : bitmask/core_inact_act_virt.irp.f

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:

mo_class

mo_num

mpi_master

Needed by:

core_energy core_energy_erf core_fock_operator core_fock_operator_erf dim_list_core_orb

eigenvectors_fock_matrix_mo fock_matrix_mo list_inact mo_two_e_integrals_vv_from_ao

n_core_orb_allocate n_inact_orb_allocate n_virt_orb_allocate pt2_f

n_virt_orb_allocate

File : bitmask/bitmasks.irp.f

integer :: n_virt_orb_allocate

Needs:

n_core_orb

ref_bitmask

File : bitmask/bitmasks.irp.f

integer(bit_kind), allocatable  :: ref_bitmask  (N_int,2)

Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask

Needs:

hf_bitmask

n_int

Needed by:

closed_shell_ref_bitmask coef_hf_selector diagonal_h_matrix_on_psi_det

exc_degree_per_selectors psi_det_hii psi_selectors_diag_h_mat

ref_bitmask_energy ref_closed_shell_bitmask

reunion_of_bitmask

File : bitmask/bitmasks.irp.f

integer(bit_kind), allocatable  :: reunion_of_bitmask   (N_int,2)

Reunion of the inactive, active and virtual bitmasks

Needs:

cas_bitmask

list_inact

n_int

reunion_of_cas_inact_bitmask

File : bitmask/bitmasks.irp.f

integer(bit_kind), allocatable  :: reunion_of_cas_inact_bitmask (N_int,2)

Reunion of the inactive, active and virtual bitmasks

Needs:

cas_bitmask

list_inact

n_int

reunion_of_core_inact_act_bitmask

File : bitmask/bitmasks.irp.f

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:

cas_bitmask

n_int

reunion_of_core_inact_bitmask

Needed by:

core_inact_act_bitmask_4

list_core_inact_act

reunion_of_core_inact_bitmask

File : bitmask/bitmasks.irp.f

integer(bit_kind), allocatable  :: reunion_of_core_inact_bitmask        (N_int,2)

Reunion of the core and inactive and virtual bitmasks

Needs:

list_inact

n_int

Needed by:

n_core_inact_orb

reunion_of_core_inact_act_bitmask

unpaired_alpha_electrons

File : bitmask/bitmasks.irp.f

integer(bit_kind), allocatable  :: unpaired_alpha_electrons     (N_int)

Bitmask reprenting the unpaired alpha electrons in the HF_bitmask

Needs:

hf_bitmask

n_int

virt_bitmask

File : bitmask/core_inact_act_virt.irp.f

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:

dim_list_core_orb mo_class

mo_num n_core_orb

n_int

Needed by:

core_energy core_energy_erf core_fock_operator core_fock_operator_erf eigenvectors_fock_matrix_mo

fock_matrix_mo inact_virt_bitmask list_core_inact_act mo_two_e_integrals_in_map mo_two_e_integrals_vv_from_ao

reunion_of_bitmask reunion_of_cas_inact_bitmask reunion_of_core_inact_bitmask virt_bitmask_4

virt_bitmask_4

File : bitmask/bitmasks.irp.f

integer(bit_kind), allocatable  :: virt_bitmask_4       (N_int,4)

Needs:

list_inact

n_int

Subroutines / functions

bitstring_to_hexa:()

File : bitmask/bitmasks_routines.irp.f

subroutine bitstring_to_hexa( output, string, Nint )

Transform a bit string to a string in hexadecimal format for printing

Called by:

debug_det()

debug_spindet()

bitstring_to_list:()

File : bitmask/bitmasks_routines.irp.f

subroutine bitstring_to_list( string, list, n_elements, Nint)

Gives the inidices(+1) of the bits set to 1 in the bit string

Called by:

add_integrals_to_map() add_integrals_to_map_erf() add_integrals_to_map_no_exit_34()

add_integrals_to_map_three_indices() create_microlist() example_bitmask()

getmobiles() list_core_inact_act ref_bitmask_energy

bitstring_to_str:()

File : bitmask/bitmasks_routines.irp.f

subroutine bitstring_to_str( output, string, Nint )

Transform a bit string to a string for printing

Called by:

add_integrals_to_map() add_integrals_to_map_erf()

add_integrals_to_map_three_indices() example_bitmask()

print_det() print_spindet()

broadcast_chunks_bit_kind:()

File : bitmask/mpi.irp.f

subroutine broadcast_chunks_bit_kind(A, LDA)

Broadcast with chunks of ~2GB

clear_bit_to_integer:()

File : bitmask/bitmasks_routines.irp.f

subroutine clear_bit_to_integer(i_physical,key,Nint)

set to 0 the bit number i_physical in the bitstring key

Called by:

example_bitmask()

ref_closed_shell_bitmask

debug_det:()

File : bitmask/bitmasks_routines.irp.f

subroutine debug_det(string,Nint)

Subroutine to print the content of a determinant in ‘+-‘ notation and hexadecimal representation.

Called by:

build_fock_tmp() example_determinants()

get_excitation_degree_vector_mono_or_exchange_verbose() number_of_holes_verbose()

number_of_particles_verbose() routine_example_psi_det()

Calls:

bitstring_to_hexa()

print_det()

debug_spindet:()

File : bitmask/bitmasks_routines.irp.f

subroutine debug_spindet(string,Nint)

Subroutine to print the content of a determinant in ‘+-‘ notation and hexadecimal representation.

Calls:

bitstring_to_hexa()

print_spindet()

example_bitmask:()

File : bitmask/example.irp.f

subroutine example_bitmask

subroutine that illustrates the main features available in bitmask

Needs:

n_core_orb list_inact

n_int

mo_num

Calls:

bitstring_to_list() bitstring_to_str()

clear_bit_to_integer()

set_bit_to_integer()

initialize_bitmask_to_restart_ones:()

File : bitmask/modify_bitmasks.irp.f

subroutine initialize_bitmask_to_restart_ones

Initialization of the generators_bitmask to the restart bitmask

Needs:

generators_bitmask_restart n_generators_bitmask

generators_bitmask

n_int

is_a_1h:()

File : bitmask/bitmask_cas_routines.irp.f

logical function is_a_1h(key_in)

Needs:

n_int

is_a_1h1p:()

File : bitmask/bitmask_cas_routines.irp.f

logical function is_a_1h1p(key_in)

Needs:

n_int

is_a_1h2p:()

File : bitmask/bitmask_cas_routines.irp.f

logical function is_a_1h2p(key_in)

Needs:

n_int

is_a_1p:()

File : bitmask/bitmask_cas_routines.irp.f

logical function is_a_1p(key_in)

Needs:

n_int

is_a_2h:()

File : bitmask/bitmask_cas_routines.irp.f

logical function is_a_2h(key_in)

Needs:

n_int

is_a_2h1p:()

File : bitmask/bitmask_cas_routines.irp.f

logical function is_a_2h1p(key_in)

Needs:

n_int

is_a_2p:()

File : bitmask/bitmask_cas_routines.irp.f

logical function is_a_2p(key_in)

Needs:

n_int

is_a_two_holes_two_particles:()

File : bitmask/bitmask_cas_routines.irp.f

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:

cas_bitmask reunion_of_core_inact_bitmask

list_inact

n_int

is_i_in_virtual:()

File : bitmask/bitmask_cas_routines.irp.f

logical function is_i_in_virtual(i)

Needs:

list_inact

n_int

is_the_hole_in_det:()

File : bitmask/find_hole.irp.f

logical function is_the_hole_in_det(key_in,ispin,i_hole)

Needs:

n_int

is_the_particl_in_det:()

File : bitmask/find_hole.irp.f

logical function is_the_particl_in_det(key_in,ispin,i_particl)

Needs:

n_int

list_to_bitstring:()

File : bitmask/bitmasks_routines.irp.f

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:

hf_bitmask

list_inact

modify_bitmasks_for_hole:()

File : bitmask/modify_bitmasks.irp.f

subroutine modify_bitmasks_for_hole(i_hole)

modify the generators_bitmask in order that one can only excite the electrons occupying i_hole

Needs:

n_generators_bitmask generators_bitmask

n_int

index_holes_bitmask

modify_bitmasks_for_hole_in_out:()

File : bitmask/modify_bitmasks.irp.f

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:

n_generators_bitmask

generators_bitmask

index_holes_bitmask

modify_bitmasks_for_particl:()

File : bitmask/modify_bitmasks.irp.f

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:

index_particl_bitmask n_generators_bitmask

generators_bitmask

n_int

number_of_holes:()

File : bitmask/bitmask_cas_routines.irp.f

integer function number_of_holes(key_in)

Function that returns the number of holes in the inact space

Needs:

cas_bitmask

reunion_of_core_inact_bitmask

n_int

number_of_holes_verbose:()

File : bitmask/bitmask_cas_routines.irp.f

integer function number_of_holes_verbose(key_in)

function that returns the number of holes in the inact space

Needs:

cas_bitmask

reunion_of_core_inact_bitmask

n_int

Calls:

debug_det()

number_of_particles:()

File : bitmask/bitmask_cas_routines.irp.f

integer function number_of_particles(key_in)

function that returns the number of particles in the virtual space

Needs:

cas_bitmask

list_inact

n_int

number_of_particles_verbose:()

File : bitmask/bitmask_cas_routines.irp.f

integer function number_of_particles_verbose(key_in)

function that returns the number of particles in the inact space

Needs:

cas_bitmask

list_inact

n_int

Calls:

debug_det()

print_det:()

File : bitmask/bitmasks_routines.irp.f

subroutine print_det(string,Nint)

Subroutine to print the content of a determinant using the ‘+-‘ notation

Called by:

debug_det() example_determinants()

print_generators_bitmasks_holes() print_generators_bitmasks_holes_for_one_generator()

print_generators_bitmasks_particles() print_generators_bitmasks_particles_for_one_generator()

Calls:

bitstring_to_str()

print_generators_bitmasks_holes:()

File : bitmask/modify_bitmasks.irp.f

subroutine print_generators_bitmasks_holes

Needs:

generators_bitmask

n_int

index_holes_bitmask

Calls:

print_det()

print_generators_bitmasks_holes_for_one_generator:()

File : bitmask/modify_bitmasks.irp.f

subroutine print_generators_bitmasks_holes_for_one_generator(i_gen)

Needs:

generators_bitmask

n_int

index_holes_bitmask

Calls:

print_det()

print_generators_bitmasks_particles:()

File : bitmask/modify_bitmasks.irp.f

subroutine print_generators_bitmasks_particles

Needs:

index_particl_bitmask

generators_bitmask

n_int

Calls:

print_det()

print_generators_bitmasks_particles_for_one_generator:()

File : bitmask/modify_bitmasks.irp.f

subroutine print_generators_bitmasks_particles_for_one_generator(i_gen)

Needs:

index_particl_bitmask

generators_bitmask

n_int

Calls:

print_det()

print_spindet:()

File : bitmask/bitmasks_routines.irp.f

subroutine print_spindet(string,Nint)

Subroutine to print the content of a determinant using the ‘+-‘ notation

Called by:

debug_spindet()

Calls:

bitstring_to_str()

set_bit_to_integer:()

File : bitmask/bitmasks_routines.irp.f

subroutine set_bit_to_integer(i_physical,key,Nint)

set to 1 the bit number i_physical in the bitstring key

Called by:

example_bitmask()

set_bitmask_hole_as_input:()

File : bitmask/modify_bitmasks.irp.f

subroutine set_bitmask_hole_as_input(input_bimask)

set the generators_bitmask for the holes as the input_bimask

Needs:

n_generators_bitmask generators_bitmask

n_int

index_holes_bitmask

Touches:

generators_bitmask

set_bitmask_particl_as_input:()

File : bitmask/modify_bitmasks.irp.f

subroutine set_bitmask_particl_as_input(input_bimask)

set the generators_bitmask for the particles as the input_bimask

Needs:

index_particl_bitmask n_generators_bitmask

generators_bitmask

n_int

Touches:

generators_bitmask