mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 04:43:45 +01:00
ormas bitmasks
This commit is contained in:
parent
b23b160c4e
commit
56d5843210
@ -3,6 +3,12 @@ type: integer
|
||||
doc: Number of active |MOs|
|
||||
interface: ezfio
|
||||
|
||||
[do_ormas]
|
||||
type: logical
|
||||
doc: if |true| restrict selection based on ORMAS rules
|
||||
interface: ezfio, provider, ocaml
|
||||
default: false
|
||||
|
||||
[ormas_n_space]
|
||||
type: integer
|
||||
doc: Number of active spaces
|
||||
@ -13,17 +19,20 @@ default: 1
|
||||
type: integer
|
||||
doc: starting orb for each ORMAS space
|
||||
size: (bitmask.ormas_n_space)
|
||||
interface: ezfio, provider, ocaml
|
||||
interface: ezfio
|
||||
#default: (1)
|
||||
|
||||
[ormas_min_e]
|
||||
type: integer
|
||||
doc: min number of electrons in each ORMAS space
|
||||
size: (bitmask.ormas_n_space)
|
||||
interface: ezfio, provider, ocaml
|
||||
interface: ezfio
|
||||
#default: (0)
|
||||
|
||||
[ormas_max_e]
|
||||
type: integer
|
||||
doc: max number of electrons in each ORMAS space
|
||||
size: (bitmask.ormas_n_space)
|
||||
interface: ezfio, provider, ocaml
|
||||
interface: ezfio
|
||||
#default: (electrons.elec_num)
|
||||
|
||||
|
209
src/bitmask/bitmasks_ormas.irp.f
Normal file
209
src/bitmask/bitmasks_ormas.irp.f
Normal file
@ -0,0 +1,209 @@
|
||||
use bitmasks
|
||||
|
||||
BEGIN_PROVIDER [integer, ormas_mstart, (ormas_n_space) ]
|
||||
implicit none
|
||||
call
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! first orbital idx in each active space
|
||||
END_DOC
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
if (mpi_master) then
|
||||
|
||||
call ezfio_has_bitmask_ormas_mstart(has)
|
||||
if (has) then
|
||||
! write(6,'(A)') '.. >>>>> [ IO READ: ormas_mstart ] <<<<< ..'
|
||||
call ezfio_get_bitmask_ormas_mstart(ormas_mstart)
|
||||
ASSERT (ormas_mstart(1).eq.1)
|
||||
else if (ormas_n_space.eq.1) then
|
||||
ormas_mstart = 1
|
||||
else
|
||||
print *, 'bitmask/ormas_mstart not found in EZFIO file'
|
||||
stop 1
|
||||
endif
|
||||
endif
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST( ormas_mstart, ormas_n_space, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read ormas_mstart with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
! call write_time(6)
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer, ormas_min_e, (ormas_n_space) ]
|
||||
implicit none
|
||||
call
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! min nelec in each active space
|
||||
END_DOC
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
if (mpi_master) then
|
||||
|
||||
call ezfio_has_bitmask_ormas_min_e(has)
|
||||
if (has) then
|
||||
! write(6,'(A)') '.. >>>>> [ IO READ: ormas_min_e ] <<<<< ..'
|
||||
call ezfio_get_bitmask_ormas_min_e(ormas_min_e)
|
||||
else if (ormas_n_space.eq.1) then
|
||||
ormas_min_e = 0
|
||||
else
|
||||
print *, 'bitmask/ormas_min_e not found in EZFIO file'
|
||||
stop 1
|
||||
endif
|
||||
endif
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST( ormas_min_e, ormas_n_space, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read ormas_min_e with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
! call write_time(6)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer, ormas_max_e, (ormas_n_space) ]
|
||||
implicit none
|
||||
call
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! max nelec in each active space
|
||||
END_DOC
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
if (mpi_master) then
|
||||
|
||||
call ezfio_has_bitmask_ormas_max_e(has)
|
||||
if (has) then
|
||||
! write(6,'(A)') '.. >>>>> [ IO READ: ormas_max_e ] <<<<< ..'
|
||||
call ezfio_get_bitmask_ormas_max_e(ormas_max_e)
|
||||
else if (ormas_n_space.eq.1) then
|
||||
ormas_max_e = elec_num
|
||||
else
|
||||
print *, 'bitmask/ormas_max_e not found in EZFIO file'
|
||||
stop 1
|
||||
endif
|
||||
endif
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST( ormas_max_e, ormas_n_space, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read ormas_max_e with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
! call write_time(6)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, ormas_n_orb, (ormas_n_space) ]
|
||||
&BEGIN_PROVIDER [ integer, ormas_max_n_orb ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! number of orbitals in each ormas space
|
||||
END_DOC
|
||||
ormas_n_orb = 0
|
||||
ormas_n_orb(ormas_n_space) = mo_num + 1 - ormas_mstart(ormas_n_space)
|
||||
do i = ormas_n_space-1, 1, -1
|
||||
ormas_n_orb(i) = ormas_mstart(i+1) - ormas_mstart(i)
|
||||
ASSERT (ormas_n_orb(i).ge.1)
|
||||
enddo
|
||||
ormas_max_n_orb = max(ormas_n_orb)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, ormas_list_orb, (ormas_max_n_orb, ormas_n_space) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! list of orbitals in each ormas space
|
||||
END_DOC
|
||||
ormas_list_orb = 0
|
||||
i = 1
|
||||
do j = 1, ormas_n_space
|
||||
do k = 1, ormas_n_orb(j)
|
||||
ormas_list_orb(k,j) = i
|
||||
i += 1
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), ormas_bitmask, (N_int, ormas_n_space) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! bitmask for each ormas space
|
||||
END_DOC
|
||||
ormas_bitmask = 0_bit_kind
|
||||
do j = 1, ormas_n_space
|
||||
call list_to_bitstring(ormas_bitmask(1,j), ormas_list_orb(:,j), ormas_n_orb(j), N_int)
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
subroutine ormas_occ(key_in, occupancies)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! number of electrons in each ormas space
|
||||
END_DOC
|
||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||
integer, intent(out) :: occupancies(ormas_n_space)
|
||||
integer :: i,ispin,ispace
|
||||
|
||||
occupancies = 0
|
||||
! TODO: get start/end of each space within N_int
|
||||
do ispace=1,ormas_n_space
|
||||
do ispin=1,2
|
||||
do i=1,N_int
|
||||
occupancies(ispace) += popcnt(iand(ormas_bitmask(i,ispace),key_in(i,ispin)))
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
logical function det_allowed_ormas(key_in)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! return true if det has allowable ormas occupations
|
||||
END_DOC
|
||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||
integer :: i,ispin,ispace,occ
|
||||
|
||||
det_allowed_ormas = .True.
|
||||
if (ormas_n_space.eq.1) return
|
||||
det_allowed_ormas = .False.
|
||||
! TODO: get start/end of each space within N_int
|
||||
do ispace=1,ormas_n_space
|
||||
occ = 0
|
||||
do ispin=1,2
|
||||
do i=1,N_int
|
||||
occ += popcnt(iand(ormas_bitmask(i,ispace),key_in(i,ispin)))
|
||||
enddo
|
||||
enddo
|
||||
if ((occ.lt.ormas_min_e(ispace)).or.(occ.gt.ormas_max_e(ispace)) return
|
||||
enddo
|
||||
det_allowed_ormas = .True.
|
||||
end
|
||||
|
@ -595,6 +595,11 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
||||
if( val == 0d0) cycle
|
||||
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
|
||||
|
||||
if (do_ormas) then
|
||||
logical, external :: det_allowed_ormas
|
||||
if (.not.det_allowed_ormas(det)) cycle
|
||||
endif
|
||||
|
||||
if (do_only_cas) then
|
||||
integer, external :: number_of_holes, number_of_particles
|
||||
if (number_of_particles(det)>0) then
|
||||
|
@ -785,6 +785,11 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
||||
|
||||
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
|
||||
|
||||
if (do_ormas) then
|
||||
logical, external :: det_allowed_ormas
|
||||
if (.not.det_allowed_ormas(det)) cycle
|
||||
endif
|
||||
|
||||
if(do_only_cas) then
|
||||
if( number_of_particles(det) > 0 ) cycle
|
||||
if( number_of_holes(det) > 0 ) cycle
|
||||
|
Loading…
Reference in New Issue
Block a user