9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-06 03:33:30 +01:00
qp2/src/bitmask/core_inact_act_virt.irp.f

448 lines
11 KiB
Fortran
Raw Normal View History

2019-01-25 11:39:31 +01:00
use bitmasks
2019-07-02 10:20:20 +02:00
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
2019-01-25 11:39:31 +01:00
2019-07-02 10:20:20 +02:00
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
2019-07-02 10:20:20 +02:00
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
2019-01-25 11:39:31 +01:00
2019-05-10 16:00:04 +02:00
BEGIN_PROVIDER [integer, n_inact_act_orb ]
2019-07-02 10:20:20 +02:00
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
2019-10-22 19:01:31 +02:00
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
2019-07-02 10:20:20 +02:00
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
2019-05-09 23:58:36 +02:00
BEGIN_PROVIDER [integer, n_core_inact_act_orb ]
2019-07-02 10:20:20 +02:00
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
2019-07-02 10:20:20 +02:00
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
2019-07-02 10:20:20 +02:00
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
2019-07-02 10:20:20 +02:00
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
2019-07-02 10:20:20 +02:00
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
2019-07-02 10:20:20 +02:00
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
2019-07-02 10:20:20 +02:00
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
2019-07-02 23:30:36 +02:00
print *, 'Core MOs:'
print *, list_core(1:n_core_orb)
2019-07-02 10:20:20 +02:00
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
2019-07-02 23:30:36 +02:00
print *, 'Inactive MOs:'
print *, list_inact(1:n_inact_orb)
2019-07-02 10:20:20 +02:00
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
2019-07-02 23:30:36 +02:00
print *, 'Virtual MOs:'
print *, list_virt(1:n_virt_orb)
2019-07-02 10:20:20 +02:00
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
2019-07-02 23:30:36 +02:00
print *, 'Deleted MOs:'
print *, list_del(1:n_del_orb)
2019-07-02 10:20:20 +02:00
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
2019-07-02 23:30:36 +02:00
print *, 'Active MOs:'
print *, list_act(1:n_act_orb)
2019-07-02 10:20:20 +02:00
END_PROVIDER
2019-10-22 19:01:31 +02:00
BEGIN_PROVIDER [ integer, list_core_inact , (dim_list_core_inact_orb) ]
2019-07-02 10:20:20 +02:00
&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
2019-07-02 23:30:36 +02:00
print *, 'Core and Inactive MOs:'
print *, list_core_inact(1:n_core_inact_orb)
2019-07-02 10:20:20 +02:00
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
2019-07-02 23:30:36 +02:00
print *, 'Core, Inactive and Active MOs:'
print *, list_core_inact_act(1:n_core_inact_act_orb)
2019-07-02 10:20:20 +02:00
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
2019-07-02 23:30:36 +02:00
print *, 'Inactive and Active MOs:'
print *, list_inact_act(1:n_inact_act_orb)
2019-07-02 10:20:20 +02:00
END_PROVIDER
2020-03-24 11:56:37 +01:00
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
2020-03-25 16:01:20 +01:00
j = 0
2020-03-24 11:56:37 +01:00
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
2020-03-25 16:01:20 +01:00
j += 1
list_all_but_del_orb(j) = i
2020-03-24 11:56:37 +01:00
endif
enddo
END_PROVIDER