251 lines
8.4 KiB
Fortran
251 lines
8.4 KiB
Fortran
use bitmasks
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, n_core_orb]
|
|
&BEGIN_PROVIDER [ integer, n_inact_orb ]
|
|
&BEGIN_PROVIDER [ integer, n_act_orb]
|
|
&BEGIN_PROVIDER [ integer, n_virt_orb ]
|
|
&BEGIN_PROVIDER [ integer, n_del_orb ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! 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
|
|
END_DOC
|
|
logical :: exists
|
|
integer :: j,i
|
|
|
|
n_core_orb = 0
|
|
n_inact_orb = 0
|
|
n_act_orb = 0
|
|
n_virt_orb = 0
|
|
n_del_orb = 0
|
|
do i = 1, mo_num
|
|
if(mo_class(i) == 'Core')then
|
|
n_core_orb += 1
|
|
else if (mo_class(i) == 'Inactive')then
|
|
n_inact_orb += 1
|
|
else if (mo_class(i) == 'Active')then
|
|
n_act_orb += 1
|
|
else if (mo_class(i) == 'Virtual')then
|
|
n_virt_orb += 1
|
|
else if (mo_class(i) == 'Deleted')then
|
|
n_del_orb += 1
|
|
endif
|
|
enddo
|
|
|
|
|
|
call write_int(6,n_core_orb, 'Number of core MOs')
|
|
call write_int(6,n_inact_orb,'Number of inactive MOs')
|
|
call write_int(6,n_act_orb, 'Number of active MOs')
|
|
call write_int(6,n_virt_orb, 'Number of virtual MOs')
|
|
call write_int(6,n_del_orb, 'Number of deleted MOs')
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [integer, dim_list_core_orb]
|
|
&BEGIN_PROVIDER [integer, dim_list_inact_orb]
|
|
&BEGIN_PROVIDER [integer, dim_list_virt_orb]
|
|
&BEGIN_PROVIDER [integer, dim_list_act_orb]
|
|
&BEGIN_PROVIDER [integer, dim_list_del_orb]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! dimensions for the allocation of list_inact, list_virt, list_core and list_act
|
|
! it is at least 1
|
|
END_DOC
|
|
dim_list_core_orb = max(n_core_orb,1)
|
|
dim_list_inact_orb = max(n_inact_orb,1)
|
|
dim_list_virt_orb = max(n_virt_orb,1)
|
|
dim_list_act_orb = max(n_act_orb,1)
|
|
dim_list_del_orb = max(n_del_orb,1)
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer, list_inact, (dim_list_inact_orb)]
|
|
&BEGIN_PROVIDER [ integer, list_virt, (dim_list_virt_orb)]
|
|
&BEGIN_PROVIDER [ integer, list_inact_reverse, (mo_num)]
|
|
&BEGIN_PROVIDER [ integer, list_virt_reverse, (mo_num)]
|
|
&BEGIN_PROVIDER [ integer, list_del_reverse, (mo_num)]
|
|
&BEGIN_PROVIDER [ integer, list_del, (mo_num)]
|
|
&BEGIN_PROVIDER [integer, list_core, (dim_list_core_orb)]
|
|
&BEGIN_PROVIDER [integer, list_core_reverse, (mo_num)]
|
|
&BEGIN_PROVIDER [integer, list_act, (dim_list_act_orb)]
|
|
&BEGIN_PROVIDER [integer, list_act_reverse, (mo_num)]
|
|
&BEGIN_PROVIDER [ integer(bit_kind), core_bitmask, (N_int,2)]
|
|
&BEGIN_PROVIDER [ integer(bit_kind), inact_bitmask, (N_int,2) ]
|
|
&BEGIN_PROVIDER [ integer(bit_kind), act_bitmask, (N_int,2) ]
|
|
&BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask, (N_int,2) ]
|
|
&BEGIN_PROVIDER [ integer(bit_kind), del_bitmask, (N_int,2) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! 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
|
|
END_DOC
|
|
logical :: exists
|
|
integer :: j,i
|
|
integer :: n_core_orb_tmp, n_inact_orb_tmp, n_act_orb_tmp, n_virt_orb_tmp,n_del_orb_tmp
|
|
integer :: list_core_tmp(N_int*bit_kind_size)
|
|
integer :: list_inact_tmp(N_int*bit_kind_size)
|
|
integer :: list_act_tmp(N_int*bit_kind_size)
|
|
integer :: list_virt_tmp(N_int*bit_kind_size)
|
|
integer :: list_del_tmp(N_int*bit_kind_size)
|
|
list_core = 0
|
|
list_inact = 0
|
|
list_act = 0
|
|
list_virt = 0
|
|
list_del = 0
|
|
list_core_reverse = 0
|
|
list_inact_reverse = 0
|
|
list_act_reverse = 0
|
|
list_virt_reverse = 0
|
|
list_del_reverse = 0
|
|
n_core_orb_tmp = 0
|
|
n_inact_orb_tmp = 0
|
|
n_act_orb_tmp = 0
|
|
n_virt_orb_tmp = 0
|
|
n_del_orb_tmp = 0
|
|
core_bitmask = 0_bit_kind
|
|
inact_bitmask = 0_bit_kind
|
|
act_bitmask = 0_bit_kind
|
|
virt_bitmask = 0_bit_kind
|
|
do i = 1, mo_num
|
|
if(mo_class(i) == 'Core')then
|
|
n_core_orb_tmp += 1
|
|
list_core(n_core_orb_tmp) = i
|
|
list_core_tmp(n_core_orb_tmp) = i
|
|
list_core_reverse(i) = n_core_orb_tmp
|
|
else if (mo_class(i) == 'Inactive')then
|
|
n_inact_orb_tmp += 1
|
|
list_inact(n_inact_orb_tmp) = i
|
|
list_inact_tmp(n_inact_orb_tmp) = i
|
|
list_inact_reverse(i) = n_inact_orb_tmp
|
|
else if (mo_class(i) == 'Active')then
|
|
n_act_orb_tmp += 1
|
|
list_act(n_act_orb_tmp) = i
|
|
list_act_tmp(n_act_orb_tmp) = i
|
|
list_act_reverse(i) = n_act_orb_tmp
|
|
else if (mo_class(i) == 'Virtual')then
|
|
n_virt_orb_tmp += 1
|
|
list_virt(n_virt_orb_tmp) = i
|
|
list_virt_tmp(n_virt_orb_tmp) = i
|
|
list_virt_reverse(i) = n_virt_orb_tmp
|
|
else if (mo_class(i) == 'Deleted')then
|
|
n_del_orb_tmp += 1
|
|
list_del(n_del_orb_tmp) = i
|
|
list_del_tmp(n_del_orb_tmp) = i
|
|
list_del_reverse(i) = n_del_orb_tmp
|
|
endif
|
|
enddo
|
|
|
|
if(n_core_orb.ne.0)then
|
|
call list_to_bitstring( core_bitmask(1,1), list_core, n_core_orb, N_int)
|
|
call list_to_bitstring( core_bitmask(1,2), list_core, n_core_orb, N_int)
|
|
endif
|
|
if(n_inact_orb.ne.0)then
|
|
call list_to_bitstring( inact_bitmask(1,1), list_inact, n_inact_orb, N_int)
|
|
call list_to_bitstring( inact_bitmask(1,2), list_inact, n_inact_orb, N_int)
|
|
endif
|
|
if(n_act_orb.ne.0)then
|
|
call list_to_bitstring( act_bitmask(1,1), list_act, n_act_orb, N_int)
|
|
call list_to_bitstring( act_bitmask(1,2), list_act, n_act_orb, N_int)
|
|
endif
|
|
if(n_virt_orb.ne.0)then
|
|
call list_to_bitstring( virt_bitmask(1,1), list_virt, n_virt_orb, N_int)
|
|
call list_to_bitstring( virt_bitmask(1,2), list_virt, n_virt_orb, N_int)
|
|
endif
|
|
if(n_del_orb.ne.0)then
|
|
call list_to_bitstring( del_bitmask(1,1), list_del, n_del_orb, N_int)
|
|
call list_to_bitstring( del_bitmask(1,2), list_del, n_del_orb, N_int)
|
|
endif
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [integer, n_inact_act_orb ]
|
|
implicit none
|
|
n_inact_act_orb = (n_inact_orb+n_act_orb)
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [integer, list_inact_act, (n_inact_act_orb)]
|
|
integer :: i,itmp
|
|
itmp = 0
|
|
do i = 1, n_inact_orb
|
|
itmp += 1
|
|
list_inact_act(itmp) = list_inact(i)
|
|
enddo
|
|
do i = 1, n_act_orb
|
|
itmp += 1
|
|
list_inact_act(itmp) = list_act(i)
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [integer, n_core_inact_act_orb ]
|
|
implicit none
|
|
n_core_inact_act_orb = (n_core_orb + n_inact_orb + n_act_orb)
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [integer, list_core_inact_act, (n_core_inact_act_orb)]
|
|
&BEGIN_PROVIDER [ integer, list_core_inact_act_reverse, (n_core_inact_act_orb)]
|
|
integer :: i,itmp
|
|
itmp = 0
|
|
do i = 1, n_core_orb
|
|
itmp += 1
|
|
list_core_inact_act(itmp) = list_core(i)
|
|
enddo
|
|
do i = 1, n_inact_orb
|
|
itmp += 1
|
|
list_core_inact_act(itmp) = list_inact(i)
|
|
enddo
|
|
do i = 1, n_act_orb
|
|
itmp += 1
|
|
list_core_inact_act(itmp) = list_act(i)
|
|
enddo
|
|
|
|
integer :: occ_inact(N_int*bit_kind_size)
|
|
occ_inact = 0
|
|
call bitstring_to_list(reunion_of_core_inact_act_bitmask(1,1), occ_inact(1), itest, N_int)
|
|
list_inact_reverse = 0
|
|
do i = 1, n_core_inact_act_orb
|
|
list_core_inact_act_reverse(occ_inact(i)) = i
|
|
enddo
|
|
END_PROVIDER
|