mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 22:53:52 +01:00
448 lines
11 KiB
Fortran
448 lines
11 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [ integer, n_core_orb]
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implicit none
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BEGIN_DOC
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! Number of core MOs
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END_DOC
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integer :: i
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n_core_orb = 0
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do i = 1, mo_num
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if(mo_class(i) == 'Core')then
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n_core_orb += 1
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endif
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enddo
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call write_int(6,n_core_orb, 'Number of core MOs')
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END_PROVIDER
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BEGIN_PROVIDER [ integer, n_inact_orb ]
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implicit none
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BEGIN_DOC
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! Number of inactive MOs
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END_DOC
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integer :: i
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n_inact_orb = 0
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do i = 1, mo_num
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if (mo_class(i) == 'Inactive')then
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n_inact_orb += 1
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endif
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enddo
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call write_int(6,n_inact_orb,'Number of inactive MOs')
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END_PROVIDER
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BEGIN_PROVIDER [ integer, n_act_orb]
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implicit none
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BEGIN_DOC
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! Number of active MOs
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END_DOC
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integer :: i
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n_act_orb = 0
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do i = 1, mo_num
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if (mo_class(i) == 'Active')then
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n_act_orb += 1
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endif
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enddo
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call write_int(6,n_act_orb, 'Number of active MOs')
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if (mpi_master) then
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call ezfio_set_bitmask_n_act_orb(n_act_orb)
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer, n_virt_orb ]
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implicit none
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BEGIN_DOC
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! Number of virtual MOs
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END_DOC
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integer :: i
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n_virt_orb = 0
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do i = 1, mo_num
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if (mo_class(i) == 'Virtual')then
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n_virt_orb += 1
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endif
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enddo
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call write_int(6,n_virt_orb, 'Number of virtual MOs')
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END_PROVIDER
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BEGIN_PROVIDER [ integer, n_del_orb ]
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implicit none
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BEGIN_DOC
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! Number of deleted MOs
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END_DOC
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integer :: i
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n_del_orb = 0
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do i = 1, mo_num
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if (mo_class(i) == 'Deleted')then
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n_del_orb += 1
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endif
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enddo
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call write_int(6,n_del_orb, 'Number of deleted MOs')
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END_PROVIDER
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BEGIN_PROVIDER [ integer, n_core_inact_orb ]
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implicit none
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BEGIN_DOC
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! n_core + n_inact
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END_DOC
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integer :: i
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n_core_inact_orb = 0
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do i = 1, N_int
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n_core_inact_orb += popcnt(reunion_of_core_inact_bitmask(i,1))
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [integer, n_inact_act_orb ]
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implicit none
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BEGIN_DOC
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! n_inact + n_act
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END_DOC
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n_inact_act_orb = (n_inact_orb+n_act_orb)
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END_PROVIDER
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BEGIN_PROVIDER [integer, dim_list_core_orb]
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implicit none
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BEGIN_DOC
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! dimensions for the allocation of list_core.
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! it is at least 1
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END_DOC
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dim_list_core_orb = max(n_core_orb,1)
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END_PROVIDER
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BEGIN_PROVIDER [integer, dim_list_inact_orb]
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implicit none
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BEGIN_DOC
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! dimensions for the allocation of list_inact.
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! it is at least 1
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END_DOC
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dim_list_inact_orb = max(n_inact_orb,1)
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END_PROVIDER
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BEGIN_PROVIDER [integer, dim_list_core_inact_orb]
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implicit none
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BEGIN_DOC
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! dimensions for the allocation of list_core.
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! it is at least 1
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END_DOC
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dim_list_core_inact_orb = max(n_core_inact_orb,1)
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END_PROVIDER
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BEGIN_PROVIDER [integer, dim_list_act_orb]
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implicit none
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BEGIN_DOC
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! dimensions for the allocation of list_act.
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! it is at least 1
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END_DOC
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dim_list_act_orb = max(n_act_orb,1)
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END_PROVIDER
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BEGIN_PROVIDER [integer, dim_list_virt_orb]
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implicit none
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BEGIN_DOC
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! dimensions for the allocation of list_virt.
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! it is at least 1
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END_DOC
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dim_list_virt_orb = max(n_virt_orb,1)
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END_PROVIDER
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BEGIN_PROVIDER [integer, dim_list_del_orb]
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implicit none
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BEGIN_DOC
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! dimensions for the allocation of list_del.
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! it is at least 1
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END_DOC
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dim_list_del_orb = max(n_del_orb,1)
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END_PROVIDER
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BEGIN_PROVIDER [integer, n_core_inact_act_orb ]
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implicit none
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BEGIN_DOC
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! Number of core inactive and active MOs
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END_DOC
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n_core_inact_act_orb = (n_core_orb + n_inact_orb + n_act_orb)
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), core_bitmask , (N_int,2) ]
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implicit none
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BEGIN_DOC
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! Bitmask identifying the core MOs
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END_DOC
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core_bitmask = 0_bit_kind
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if(n_core_orb > 0)then
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call list_to_bitstring( core_bitmask(1,1), list_core, n_core_orb, N_int)
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call list_to_bitstring( core_bitmask(1,2), list_core, n_core_orb, N_int)
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), inact_bitmask, (N_int,2) ]
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implicit none
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BEGIN_DOC
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! Bitmask identifying the inactive MOs
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END_DOC
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inact_bitmask = 0_bit_kind
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if(n_inact_orb > 0)then
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call list_to_bitstring( inact_bitmask(1,1), list_inact, n_inact_orb, N_int)
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call list_to_bitstring( inact_bitmask(1,2), list_inact, n_inact_orb, N_int)
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), act_bitmask , (N_int,2) ]
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implicit none
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BEGIN_DOC
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! Bitmask identifying the active MOs
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END_DOC
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act_bitmask = 0_bit_kind
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if(n_act_orb > 0)then
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call list_to_bitstring( act_bitmask(1,1), list_act, n_act_orb, N_int)
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call list_to_bitstring( act_bitmask(1,2), list_act, n_act_orb, N_int)
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask , (N_int,2) ]
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implicit none
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BEGIN_DOC
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! Bitmask identifying the virtual MOs
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END_DOC
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virt_bitmask = 0_bit_kind
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if(n_virt_orb > 0)then
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call list_to_bitstring( virt_bitmask(1,1), list_virt, n_virt_orb, N_int)
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call list_to_bitstring( virt_bitmask(1,2), list_virt, n_virt_orb, N_int)
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), del_bitmask , (N_int,2) ]
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implicit none
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BEGIN_DOC
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! Bitmask identifying the deleted MOs
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END_DOC
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del_bitmask = 0_bit_kind
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if(n_del_orb > 0)then
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call list_to_bitstring( del_bitmask(1,1), list_del, n_del_orb, N_int)
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call list_to_bitstring( del_bitmask(1,2), list_del, n_del_orb, N_int)
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer, list_core , (dim_list_core_orb) ]
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&BEGIN_PROVIDER [ integer, list_core_reverse, (mo_num) ]
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implicit none
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BEGIN_DOC
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! List of MO indices which are in the core.
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END_DOC
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integer :: i, n
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list_core = 0
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list_core_reverse = 0
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n=0
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do i = 1, mo_num
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if(mo_class(i) == 'Core')then
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n += 1
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list_core(n) = i
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list_core_reverse(i) = n
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endif
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enddo
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print *, 'Core MOs:'
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print *, list_core(1:n_core_orb)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, list_inact , (dim_list_inact_orb) ]
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&BEGIN_PROVIDER [ integer, list_inact_reverse, (mo_num) ]
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implicit none
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BEGIN_DOC
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! List of MO indices which are inactive.
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END_DOC
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integer :: i, n
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list_inact = 0
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list_inact_reverse = 0
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n=0
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do i = 1, mo_num
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if (mo_class(i) == 'Inactive')then
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n += 1
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list_inact(n) = i
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list_inact_reverse(i) = n
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endif
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enddo
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print *, 'Inactive MOs:'
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print *, list_inact(1:n_inact_orb)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, list_virt , (dim_list_virt_orb) ]
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&BEGIN_PROVIDER [ integer, list_virt_reverse, (mo_num) ]
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implicit none
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BEGIN_DOC
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! List of MO indices which are virtual
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END_DOC
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integer :: i, n
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list_virt = 0
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list_virt_reverse = 0
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n=0
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do i = 1, mo_num
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if (mo_class(i) == 'Virtual')then
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n += 1
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list_virt(n) = i
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list_virt_reverse(i) = n
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endif
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enddo
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print *, 'Virtual MOs:'
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print *, list_virt(1:n_virt_orb)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, list_del , (dim_list_del_orb) ]
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&BEGIN_PROVIDER [ integer, list_del_reverse, (mo_num) ]
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implicit none
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BEGIN_DOC
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! List of MO indices which are deleted.
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END_DOC
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integer :: i, n
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list_del = 0
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list_del_reverse = 0
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n=0
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do i = 1, mo_num
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if (mo_class(i) == 'Deleted')then
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n += 1
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list_del(n) = i
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list_del_reverse(i) = n
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endif
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enddo
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print *, 'Deleted MOs:'
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print *, list_del(1:n_del_orb)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, list_act , (dim_list_act_orb) ]
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&BEGIN_PROVIDER [ integer, list_act_reverse, (mo_num) ]
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implicit none
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BEGIN_DOC
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! List of MO indices which are in the active.
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END_DOC
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integer :: i, n
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list_act = 0
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list_act_reverse = 0
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n=0
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do i = 1, mo_num
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if (mo_class(i) == 'Active')then
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n += 1
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list_act(n) = i
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list_act_reverse(i) = n
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endif
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enddo
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print *, 'Active MOs:'
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print *, list_act(1:n_act_orb)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, list_core_inact , (dim_list_core_inact_orb) ]
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&BEGIN_PROVIDER [ integer, list_core_inact_reverse, (mo_num) ]
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implicit none
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BEGIN_DOC
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! List of indices of the core and inactive MOs
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END_DOC
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integer :: i,itmp
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call bitstring_to_list(reunion_of_core_inact_bitmask(1,1), list_core_inact, itmp, N_int)
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list_core_inact_reverse = 0
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ASSERT (itmp == n_core_inact_orb)
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do i = 1, n_core_inact_orb
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list_core_inact_reverse(list_core_inact(i)) = i
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enddo
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print *, 'Core and Inactive MOs:'
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print *, list_core_inact(1:n_core_inact_orb)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, list_core_inact_act , (n_core_inact_act_orb) ]
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&BEGIN_PROVIDER [ integer, list_core_inact_act_reverse, (mo_num) ]
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implicit none
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BEGIN_DOC
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! List of indices of the core inactive and active MOs
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END_DOC
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integer :: i,itmp
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call bitstring_to_list(reunion_of_core_inact_act_bitmask(1,1), list_core_inact_act, itmp, N_int)
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list_core_inact_act_reverse = 0
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ASSERT (itmp == n_core_inact_act_orb)
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do i = 1, n_core_inact_act_orb
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list_core_inact_act_reverse(list_core_inact_act(i)) = i
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enddo
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print *, 'Core, Inactive and Active MOs:'
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print *, list_core_inact_act(1:n_core_inact_act_orb)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, list_inact_act , (n_inact_act_orb) ]
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&BEGIN_PROVIDER [ integer, list_inact_act_reverse, (mo_num) ]
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implicit none
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BEGIN_DOC
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! List of indices of the inactive and active MOs
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END_DOC
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integer :: i,itmp
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call bitstring_to_list(reunion_of_inact_act_bitmask(1,1), list_inact_act, itmp, N_int)
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list_inact_act_reverse = 0
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ASSERT (itmp == n_inact_act_orb)
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do i = 1, n_inact_act_orb
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list_inact_act_reverse(list_inact_act(i)) = i
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enddo
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print *, 'Inactive and Active MOs:'
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print *, list_inact_act(1:n_inact_act_orb)
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END_PROVIDER
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BEGIN_PROVIDER [integer, n_all_but_del_orb]
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implicit none
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integer :: i
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n_all_but_del_orb = 0
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do i = 1, mo_num
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if( trim(mo_class(i))=="Core" &
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.or. trim(mo_class(i))=="Inactive" &
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.or. trim(mo_class(i))=="Active" &
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.or. trim(mo_class(i))=="Virtual" )then
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n_all_but_del_orb +=1
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endif
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [integer, list_all_but_del_orb, (n_all_but_del_orb)]
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implicit none
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integer :: i,j
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j = 0
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do i = 1, mo_num
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if( trim(mo_class(i))=="Core" &
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.or. trim(mo_class(i))=="Inactive" &
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.or. trim(mo_class(i))=="Active" &
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.or. trim(mo_class(i))=="Virtual" )then
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j += 1
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list_all_but_del_orb(j) = i
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endif
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enddo
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END_PROVIDER
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