mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-28 06:13:31 +01:00
197 lines
7.1 KiB
Fortran
197 lines
7.1 KiB
Fortran
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use bitmasks
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BEGIN_PROVIDER [ integer, n_core_orb]
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&BEGIN_PROVIDER [ integer, n_inact_orb ]
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&BEGIN_PROVIDER [ integer, n_act_orb]
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&BEGIN_PROVIDER [ integer, n_virt_orb ]
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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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! inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
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! in post CAS methods
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! n_inact_orb : Number of inactive orbitals
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! virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
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! in post CAS methods
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! n_virt_orb : Number of virtual orbitals
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! list_inact : List of the inactive orbitals which are supposed to be doubly excited
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! in post CAS methods
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! list_virt : List of vritual orbitals which are supposed to be recieve electrons
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! in post CAS methods
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! list_inact_reverse : reverse list of inactive orbitals
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! list_inact_reverse(i) = 0 ::> not an inactive
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! list_inact_reverse(i) = k ::> IS the kth inactive
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! list_virt_reverse : reverse list of virtual orbitals
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! list_virt_reverse(i) = 0 ::> not an virtual
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! list_virt_reverse(i) = k ::> IS the kth virtual
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! list_act(i) = index of the ith active orbital
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!
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! list_act_reverse : reverse list of active orbitals
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! list_act_reverse(i) = 0 ::> not an active
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! list_act_reverse(i) = k ::> IS the kth active orbital
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END_DOC
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logical :: exists
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integer :: j,i
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n_core_orb = 0
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n_inact_orb = 0
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n_act_orb = 0
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n_virt_orb = 0
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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) == 'Core')then
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n_core_orb += 1
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else if (mo_class(i) == 'Inactive')then
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n_inact_orb += 1
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else if (mo_class(i) == 'Active')then
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n_act_orb += 1
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else if (mo_class(i) == 'Virtual')then
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n_virt_orb += 1
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else 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_core_orb, 'Number of core MOs')
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call write_int(6,n_inact_orb,'Number of inactive MOs')
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call write_int(6,n_act_orb, 'Number of active MOs')
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call write_int(6,n_virt_orb, 'Number of virtual MOs')
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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, dim_list_core_orb]
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&BEGIN_PROVIDER [integer, dim_list_inact_orb]
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&BEGIN_PROVIDER [integer, dim_list_virt_orb]
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&BEGIN_PROVIDER [integer, dim_list_act_orb]
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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_inact, list_virt, list_core and list_act
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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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dim_list_inact_orb = max(n_inact_orb,1)
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dim_list_virt_orb = max(n_virt_orb,1)
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dim_list_act_orb = max(n_act_orb,1)
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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, list_inact, (dim_list_inact_orb)]
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&BEGIN_PROVIDER [ integer, list_virt, (dim_list_virt_orb)]
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&BEGIN_PROVIDER [ integer, list_inact_reverse, (mo_num)]
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&BEGIN_PROVIDER [ integer, list_virt_reverse, (mo_num)]
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&BEGIN_PROVIDER [ integer, list_del_reverse, (mo_num)]
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&BEGIN_PROVIDER [ integer, list_del, (mo_num)]
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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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&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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&BEGIN_PROVIDER [ integer(bit_kind), core_bitmask, (N_int,2)]
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&BEGIN_PROVIDER [ integer(bit_kind), inact_bitmask, (N_int,2) ]
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&BEGIN_PROVIDER [ integer(bit_kind), act_bitmask, (N_int,2) ]
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&BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask, (N_int,2) ]
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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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! inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
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! in post CAS methods
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! n_inact_orb : Number of inactive orbitals
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! virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
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! in post CAS methods
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! n_virt_orb : Number of virtual orbitals
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! list_inact : List of the inactive orbitals which are supposed to be doubly excited
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! in post CAS methods
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! list_virt : List of vritual orbitals which are supposed to be recieve electrons
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! in post CAS methods
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! list_inact_reverse : reverse list of inactive orbitals
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! list_inact_reverse(i) = 0 ::> not an inactive
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! list_inact_reverse(i) = k ::> IS the kth inactive
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! list_virt_reverse : reverse list of virtual orbitals
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! list_virt_reverse(i) = 0 ::> not an virtual
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! list_virt_reverse(i) = k ::> IS the kth virtual
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! list_act(i) = index of the ith active orbital
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!
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! list_act_reverse : reverse list of active orbitals
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! list_act_reverse(i) = 0 ::> not an active
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! list_act_reverse(i) = k ::> IS the kth active orbital
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END_DOC
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logical :: exists
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integer :: j,i
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integer :: n_core_orb_tmp, n_inact_orb_tmp, n_act_orb_tmp, n_virt_orb_tmp,n_del_orb_tmp
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integer :: list_core_tmp(N_int*bit_kind_size)
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integer :: list_inact_tmp(N_int*bit_kind_size)
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integer :: list_act_tmp(N_int*bit_kind_size)
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integer :: list_virt_tmp(N_int*bit_kind_size)
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integer :: list_del_tmp(N_int*bit_kind_size)
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list_core = 0
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list_inact = 0
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list_act = 0
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list_virt = 0
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list_del = 0
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list_core_reverse = 0
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list_inact_reverse = 0
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list_act_reverse = 0
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list_virt_reverse = 0
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list_del_reverse = 0
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n_core_orb_tmp = 0
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n_inact_orb_tmp = 0
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n_act_orb_tmp = 0
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n_virt_orb_tmp = 0
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n_del_orb_tmp = 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_tmp += 1
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list_core(n_core_orb_tmp) = i
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list_core_tmp(n_core_orb_tmp) = i
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list_core_reverse(i) = n_core_orb_tmp
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else if (mo_class(i) == 'Inactive')then
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n_inact_orb_tmp += 1
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list_inact(n_inact_orb_tmp) = i
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list_inact_tmp(n_inact_orb_tmp) = i
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list_inact_reverse(i) = n_inact_orb_tmp
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else if (mo_class(i) == 'Active')then
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n_act_orb_tmp += 1
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list_act(n_act_orb_tmp) = i
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list_act_tmp(n_act_orb_tmp) = i
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list_act_reverse(i) = n_act_orb_tmp
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else if (mo_class(i) == 'Virtual')then
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n_virt_orb_tmp += 1
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list_virt(n_virt_orb_tmp) = i
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list_virt_tmp(n_virt_orb_tmp) = i
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list_virt_reverse(i) = n_virt_orb_tmp
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else if (mo_class(i) == 'Deleted')then
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n_del_orb_tmp += 1
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list_del(n_del_orb_tmp) = i
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list_del_tmp(n_del_orb_tmp) = i
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list_del_reverse(i) = n_del_orb_tmp
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endif
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enddo
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if(n_core_orb.ne.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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if(n_inact_orb.ne.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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if(n_act_orb.ne.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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if(n_virt_orb.ne.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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if(n_del_orb.ne.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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