mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-08 14:33:38 +01:00
448 lines
11 KiB
Fortran
448 lines
11 KiB
Fortran
use bitmasks
|
|
|
|
BEGIN_PROVIDER [ integer, n_core_orb]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of core MOs
|
|
END_DOC
|
|
integer :: i
|
|
|
|
n_core_orb = 0
|
|
do i = 1, mo_num
|
|
if(mo_class(i) == 'Core')then
|
|
n_core_orb += 1
|
|
endif
|
|
enddo
|
|
|
|
call write_int(6,n_core_orb, 'Number of core MOs')
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer, n_inact_orb ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of inactive MOs
|
|
END_DOC
|
|
integer :: i
|
|
|
|
n_inact_orb = 0
|
|
do i = 1, mo_num
|
|
if (mo_class(i) == 'Inactive')then
|
|
n_inact_orb += 1
|
|
endif
|
|
enddo
|
|
|
|
call write_int(6,n_inact_orb,'Number of inactive MOs')
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer, n_act_orb]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of active MOs
|
|
END_DOC
|
|
integer :: i
|
|
|
|
n_act_orb = 0
|
|
do i = 1, mo_num
|
|
if (mo_class(i) == 'Active')then
|
|
n_act_orb += 1
|
|
endif
|
|
enddo
|
|
call write_int(6,n_act_orb, 'Number of active MOs')
|
|
if (mpi_master) then
|
|
call ezfio_set_bitmask_n_act_orb(n_act_orb)
|
|
endif
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer, n_virt_orb ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of virtual MOs
|
|
END_DOC
|
|
integer :: i
|
|
|
|
n_virt_orb = 0
|
|
do i = 1, mo_num
|
|
if (mo_class(i) == 'Virtual')then
|
|
n_virt_orb += 1
|
|
endif
|
|
enddo
|
|
|
|
call write_int(6,n_virt_orb, 'Number of virtual MOs')
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer, n_del_orb ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of deleted MOs
|
|
END_DOC
|
|
integer :: i
|
|
|
|
n_del_orb = 0
|
|
do i = 1, mo_num
|
|
if (mo_class(i) == 'Deleted')then
|
|
n_del_orb += 1
|
|
endif
|
|
enddo
|
|
|
|
call write_int(6,n_del_orb, 'Number of deleted MOs')
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, n_core_inact_orb ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! n_core + n_inact
|
|
END_DOC
|
|
integer :: i
|
|
n_core_inact_orb = 0
|
|
do i = 1, N_int
|
|
n_core_inact_orb += popcnt(reunion_of_core_inact_bitmask(i,1))
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [integer, n_inact_act_orb ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! n_inact + n_act
|
|
END_DOC
|
|
n_inact_act_orb = (n_inact_orb+n_act_orb)
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [integer, dim_list_core_orb]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! dimensions for the allocation of list_core.
|
|
! it is at least 1
|
|
END_DOC
|
|
dim_list_core_orb = max(n_core_orb,1)
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [integer, dim_list_inact_orb]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! dimensions for the allocation of list_inact.
|
|
! it is at least 1
|
|
END_DOC
|
|
dim_list_inact_orb = max(n_inact_orb,1)
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [integer, dim_list_core_inact_orb]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! dimensions for the allocation of list_core.
|
|
! it is at least 1
|
|
END_DOC
|
|
dim_list_core_inact_orb = max(n_core_inact_orb,1)
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [integer, dim_list_act_orb]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! dimensions for the allocation of list_act.
|
|
! it is at least 1
|
|
END_DOC
|
|
dim_list_act_orb = max(n_act_orb,1)
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [integer, dim_list_virt_orb]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! dimensions for the allocation of list_virt.
|
|
! it is at least 1
|
|
END_DOC
|
|
dim_list_virt_orb = max(n_virt_orb,1)
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [integer, dim_list_del_orb]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! dimensions for the allocation of list_del.
|
|
! it is at least 1
|
|
END_DOC
|
|
dim_list_del_orb = max(n_del_orb,1)
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [integer, n_core_inact_act_orb ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of core inactive and active MOs
|
|
END_DOC
|
|
n_core_inact_act_orb = (n_core_orb + n_inact_orb + n_act_orb)
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), core_bitmask , (N_int,2) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Bitmask identifying the core MOs
|
|
END_DOC
|
|
core_bitmask = 0_bit_kind
|
|
if(n_core_orb > 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
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), inact_bitmask, (N_int,2) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Bitmask identifying the inactive MOs
|
|
END_DOC
|
|
inact_bitmask = 0_bit_kind
|
|
if(n_inact_orb > 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
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), act_bitmask , (N_int,2) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Bitmask identifying the active MOs
|
|
END_DOC
|
|
act_bitmask = 0_bit_kind
|
|
if(n_act_orb > 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
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask , (N_int,2) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Bitmask identifying the virtual MOs
|
|
END_DOC
|
|
virt_bitmask = 0_bit_kind
|
|
if(n_virt_orb > 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
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), del_bitmask , (N_int,2) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Bitmask identifying the deleted MOs
|
|
END_DOC
|
|
|
|
del_bitmask = 0_bit_kind
|
|
|
|
if(n_del_orb > 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, list_core , (dim_list_core_orb) ]
|
|
&BEGIN_PROVIDER [ integer, list_core_reverse, (mo_num) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! List of MO indices which are in the core.
|
|
END_DOC
|
|
integer :: i, n
|
|
list_core = 0
|
|
list_core_reverse = 0
|
|
|
|
n=0
|
|
do i = 1, mo_num
|
|
if(mo_class(i) == 'Core')then
|
|
n += 1
|
|
list_core(n) = i
|
|
list_core_reverse(i) = n
|
|
endif
|
|
enddo
|
|
print *, 'Core MOs:'
|
|
print *, list_core(1:n_core_orb)
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer, list_inact , (dim_list_inact_orb) ]
|
|
&BEGIN_PROVIDER [ integer, list_inact_reverse, (mo_num) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! List of MO indices which are inactive.
|
|
END_DOC
|
|
integer :: i, n
|
|
list_inact = 0
|
|
list_inact_reverse = 0
|
|
|
|
n=0
|
|
do i = 1, mo_num
|
|
if (mo_class(i) == 'Inactive')then
|
|
n += 1
|
|
list_inact(n) = i
|
|
list_inact_reverse(i) = n
|
|
endif
|
|
enddo
|
|
print *, 'Inactive MOs:'
|
|
print *, list_inact(1:n_inact_orb)
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer, list_virt , (dim_list_virt_orb) ]
|
|
&BEGIN_PROVIDER [ integer, list_virt_reverse, (mo_num) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! List of MO indices which are virtual
|
|
END_DOC
|
|
integer :: i, n
|
|
list_virt = 0
|
|
list_virt_reverse = 0
|
|
|
|
n=0
|
|
do i = 1, mo_num
|
|
if (mo_class(i) == 'Virtual')then
|
|
n += 1
|
|
list_virt(n) = i
|
|
list_virt_reverse(i) = n
|
|
endif
|
|
enddo
|
|
print *, 'Virtual MOs:'
|
|
print *, list_virt(1:n_virt_orb)
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer, list_del , (dim_list_del_orb) ]
|
|
&BEGIN_PROVIDER [ integer, list_del_reverse, (mo_num) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! List of MO indices which are deleted.
|
|
END_DOC
|
|
integer :: i, n
|
|
list_del = 0
|
|
list_del_reverse = 0
|
|
|
|
n=0
|
|
do i = 1, mo_num
|
|
if (mo_class(i) == 'Deleted')then
|
|
n += 1
|
|
list_del(n) = i
|
|
list_del_reverse(i) = n
|
|
endif
|
|
enddo
|
|
print *, 'Deleted MOs:'
|
|
print *, list_del(1:n_del_orb)
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer, list_act , (dim_list_act_orb) ]
|
|
&BEGIN_PROVIDER [ integer, list_act_reverse, (mo_num) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! List of MO indices which are in the active.
|
|
END_DOC
|
|
integer :: i, n
|
|
list_act = 0
|
|
list_act_reverse = 0
|
|
|
|
n=0
|
|
do i = 1, mo_num
|
|
if (mo_class(i) == 'Active')then
|
|
n += 1
|
|
list_act(n) = i
|
|
list_act_reverse(i) = n
|
|
endif
|
|
enddo
|
|
print *, 'Active MOs:'
|
|
print *, list_act(1:n_act_orb)
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, list_core_inact , (dim_list_core_inact_orb) ]
|
|
&BEGIN_PROVIDER [ integer, list_core_inact_reverse, (mo_num) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! List of indices of the core and inactive MOs
|
|
END_DOC
|
|
integer :: i,itmp
|
|
call bitstring_to_list(reunion_of_core_inact_bitmask(1,1), list_core_inact, itmp, N_int)
|
|
list_core_inact_reverse = 0
|
|
ASSERT (itmp == n_core_inact_orb)
|
|
do i = 1, n_core_inact_orb
|
|
list_core_inact_reverse(list_core_inact(i)) = i
|
|
enddo
|
|
print *, 'Core and Inactive MOs:'
|
|
print *, list_core_inact(1:n_core_inact_orb)
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, list_core_inact_act , (n_core_inact_act_orb) ]
|
|
&BEGIN_PROVIDER [ integer, list_core_inact_act_reverse, (mo_num) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! List of indices of the core inactive and active MOs
|
|
END_DOC
|
|
integer :: i,itmp
|
|
call bitstring_to_list(reunion_of_core_inact_act_bitmask(1,1), list_core_inact_act, itmp, N_int)
|
|
list_core_inact_act_reverse = 0
|
|
ASSERT (itmp == n_core_inact_act_orb)
|
|
do i = 1, n_core_inact_act_orb
|
|
list_core_inact_act_reverse(list_core_inact_act(i)) = i
|
|
enddo
|
|
print *, 'Core, Inactive and Active MOs:'
|
|
print *, list_core_inact_act(1:n_core_inact_act_orb)
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, list_inact_act , (n_inact_act_orb) ]
|
|
&BEGIN_PROVIDER [ integer, list_inact_act_reverse, (mo_num) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! List of indices of the inactive and active MOs
|
|
END_DOC
|
|
integer :: i,itmp
|
|
call bitstring_to_list(reunion_of_inact_act_bitmask(1,1), list_inact_act, itmp, N_int)
|
|
list_inact_act_reverse = 0
|
|
ASSERT (itmp == n_inact_act_orb)
|
|
do i = 1, n_inact_act_orb
|
|
list_inact_act_reverse(list_inact_act(i)) = i
|
|
enddo
|
|
print *, 'Inactive and Active MOs:'
|
|
print *, list_inact_act(1:n_inact_act_orb)
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [integer, n_all_but_del_orb]
|
|
implicit none
|
|
integer :: i
|
|
n_all_but_del_orb = 0
|
|
do i = 1, mo_num
|
|
if( trim(mo_class(i))=="Core" &
|
|
.or. trim(mo_class(i))=="Inactive" &
|
|
.or. trim(mo_class(i))=="Active" &
|
|
.or. trim(mo_class(i))=="Virtual" )then
|
|
n_all_but_del_orb +=1
|
|
endif
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [integer, list_all_but_del_orb, (n_all_but_del_orb)]
|
|
implicit none
|
|
integer :: i,j
|
|
j = 0
|
|
do i = 1, mo_num
|
|
if( trim(mo_class(i))=="Core" &
|
|
.or. trim(mo_class(i))=="Inactive" &
|
|
.or. trim(mo_class(i))=="Active" &
|
|
.or. trim(mo_class(i))=="Virtual" )then
|
|
j += 1
|
|
list_all_but_del_orb(j) = i
|
|
endif
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|