2019-01-25 11:39:31 +01:00
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use bitmasks
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BEGIN_PROVIDER [ integer, N_int ]
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implicit none
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include 'utils/constants.include.F'
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BEGIN_DOC
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! Number of 64-bit integers needed to represent determinants as binary strings
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END_DOC
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N_int = (mo_num-1)/bit_kind_size + 1
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call write_int(6,N_int, 'N_int')
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if (N_int > N_int_max) then
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stop 'N_int > N_int_max'
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endif
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2019-07-02 10:20:20 +02:00
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2019-01-25 11:39:31 +01:00
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int) ]
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implicit none
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BEGIN_DOC
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! Bitmask to include all possible MOs
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END_DOC
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2019-07-02 10:20:20 +02:00
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2019-01-25 11:39:31 +01:00
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integer :: i,j,k
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k=0
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do j=1,N_int
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full_ijkl_bitmask(j) = 0_bit_kind
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do i=0,bit_kind_size-1
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k=k+1
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if (mo_class(k) /= 'Deleted') then
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full_ijkl_bitmask(j) = ibset(full_ijkl_bitmask(j),i)
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endif
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if (k == mo_num) exit
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask_4, (N_int,4) ]
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implicit none
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2019-07-02 10:20:20 +02:00
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integer :: i
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2019-01-25 11:39:31 +01:00
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do i=1,N_int
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2019-07-02 10:20:20 +02:00
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full_ijkl_bitmask_4(i,1) = full_ijkl_bitmask(i)
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full_ijkl_bitmask_4(i,2) = full_ijkl_bitmask(i)
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full_ijkl_bitmask_4(i,3) = full_ijkl_bitmask(i)
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full_ijkl_bitmask_4(i,4) = full_ijkl_bitmask(i)
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2019-01-25 11:39:31 +01:00
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), core_inact_act_bitmask_4, (N_int,4) ]
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implicit none
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2019-07-02 10:20:20 +02:00
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integer :: i
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2019-01-25 11:39:31 +01:00
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do i=1,N_int
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2019-07-02 10:20:20 +02:00
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core_inact_act_bitmask_4(i,1) = reunion_of_core_inact_act_bitmask(i,1)
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core_inact_act_bitmask_4(i,2) = reunion_of_core_inact_act_bitmask(i,1)
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core_inact_act_bitmask_4(i,3) = reunion_of_core_inact_act_bitmask(i,1)
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core_inact_act_bitmask_4(i,4) = reunion_of_core_inact_act_bitmask(i,1)
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2019-01-25 11:39:31 +01:00
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask_4, (N_int,4) ]
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implicit none
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2019-07-02 10:20:20 +02:00
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integer :: i
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2019-01-25 11:39:31 +01:00
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do i=1,N_int
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2019-07-02 10:20:20 +02:00
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virt_bitmask_4(i,1) = virt_bitmask(i,1)
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virt_bitmask_4(i,2) = virt_bitmask(i,1)
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virt_bitmask_4(i,3) = virt_bitmask(i,1)
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virt_bitmask_4(i,4) = virt_bitmask(i,1)
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2019-01-25 11:39:31 +01:00
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), HF_bitmask, (N_int,2)]
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implicit none
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BEGIN_DOC
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! Hartree Fock bit mask
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END_DOC
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integer :: i,j,n
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integer :: occ(elec_alpha_num)
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2019-07-02 10:20:20 +02:00
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2019-01-25 11:39:31 +01:00
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HF_bitmask = 0_bit_kind
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do i=1,elec_alpha_num
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2019-07-02 10:20:20 +02:00
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occ(i) = i
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2019-01-25 11:39:31 +01:00
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enddo
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call list_to_bitstring( HF_bitmask(1,1), occ, elec_alpha_num, N_int)
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! elec_alpha_num <= elec_beta_num, so occ is already OK.
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call list_to_bitstring( HF_bitmask(1,2), occ, elec_beta_num, N_int)
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2019-07-02 10:20:20 +02:00
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2019-01-25 11:39:31 +01:00
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), ref_bitmask, (N_int,2)]
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2019-07-02 10:20:20 +02:00
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implicit none
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BEGIN_DOC
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! Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
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END_DOC
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ref_bitmask = HF_bitmask
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2019-01-25 11:39:31 +01:00
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END_PROVIDER
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BEGIN_PROVIDER [ integer, N_generators_bitmask ]
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2019-07-02 10:20:20 +02:00
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implicit none
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BEGIN_DOC
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! Number of bitmasks for generators
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END_DOC
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logical :: exists
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PROVIDE ezfio_filename N_int
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if (mpi_master) then
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call ezfio_has_bitmasks_N_mask_gen(exists)
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if (exists) then
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call ezfio_get_bitmasks_N_mask_gen(N_generators_bitmask)
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integer :: N_int_check
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integer :: bit_kind_check
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call ezfio_get_bitmasks_bit_kind(bit_kind_check)
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if (bit_kind_check /= bit_kind) then
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print *, bit_kind_check, bit_kind
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print *, 'Error: bit_kind is not correct in EZFIO file'
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endif
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call ezfio_get_bitmasks_N_int(N_int_check)
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if (N_int_check /= N_int) then
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print *, N_int_check, N_int
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print *, 'Error: N_int is not correct in EZFIO file'
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endif
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else
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N_generators_bitmask = 1
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2019-01-25 11:39:31 +01:00
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endif
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2019-07-02 10:20:20 +02:00
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ASSERT (N_generators_bitmask > 0)
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call write_int(6,N_generators_bitmask,'N_generators_bitmask')
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2019-01-25 11:39:31 +01:00
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endif
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IRP_IF MPI_DEBUG
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2019-07-02 10:20:20 +02:00
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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2019-01-25 11:39:31 +01:00
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IRP_ENDIF
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IRP_IF MPI
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2019-07-02 10:20:20 +02:00
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST( N_generators_bitmask, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read N_generators_bitmask with MPI'
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endif
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2019-01-25 11:39:31 +01:00
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IRP_ENDIF
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2019-07-02 10:20:20 +02:00
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2019-01-25 11:39:31 +01:00
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END_PROVIDER
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BEGIN_PROVIDER [ integer, N_generators_bitmask_restart ]
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2019-07-02 10:20:20 +02:00
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implicit none
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BEGIN_DOC
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! Number of bitmasks for generators
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END_DOC
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logical :: exists
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PROVIDE ezfio_filename N_int
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if (mpi_master) then
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call ezfio_has_bitmasks_N_mask_gen(exists)
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if (exists) then
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call ezfio_get_bitmasks_N_mask_gen(N_generators_bitmask_restart)
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integer :: N_int_check
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integer :: bit_kind_check
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call ezfio_get_bitmasks_bit_kind(bit_kind_check)
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if (bit_kind_check /= bit_kind) then
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print *, bit_kind_check, bit_kind
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print *, 'Error: bit_kind is not correct in EZFIO file'
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endif
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call ezfio_get_bitmasks_N_int(N_int_check)
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if (N_int_check /= N_int) then
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print *, N_int_check, N_int
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print *, 'Error: N_int is not correct in EZFIO file'
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endif
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else
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N_generators_bitmask_restart = 1
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2019-01-25 11:39:31 +01:00
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endif
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2019-07-02 10:20:20 +02:00
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ASSERT (N_generators_bitmask_restart > 0)
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call write_int(6,N_generators_bitmask_restart,'N_generators_bitmask_restart')
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2019-01-25 11:39:31 +01:00
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endif
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IRP_IF MPI_DEBUG
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2019-07-02 10:20:20 +02:00
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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2019-01-25 11:39:31 +01:00
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IRP_ENDIF
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2019-07-02 10:20:20 +02:00
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST( N_generators_bitmask_restart, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read N_generators_bitmask_restart with MPI'
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endif
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IRP_ENDIF
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2019-01-25 11:39:31 +01:00
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask_restart, (N_int,2,6,N_generators_bitmask_restart) ]
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2019-07-02 10:20:20 +02:00
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implicit none
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BEGIN_DOC
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! Bitmasks for generator determinants.
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! (N_int, alpha/beta, hole/particle, generator).
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!
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! 3rd index is :
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!
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! * 1 : hole for single exc
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!
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! * 2 : particle for single exc
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!
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! * 3 : hole for 1st exc of double
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!
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! * 4 : particle for 1st exc of double
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!
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! * 5 : hole for 2nd exc of double
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!
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! * 6 : particle for 2nd exc of double
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!
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END_DOC
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logical :: exists
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PROVIDE ezfio_filename full_ijkl_bitmask N_generators_bitmask N_int
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PROVIDE generators_bitmask_restart
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if (mpi_master) then
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call ezfio_has_bitmasks_generators(exists)
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if (exists) then
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call ezfio_get_bitmasks_generators(generators_bitmask_restart)
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else
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integer :: k, ispin
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do k=1,N_generators_bitmask
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do ispin=1,2
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do i=1,N_int
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generators_bitmask_restart(i,ispin,s_hole ,k) = full_ijkl_bitmask(i)
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generators_bitmask_restart(i,ispin,s_part ,k) = full_ijkl_bitmask(i)
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generators_bitmask_restart(i,ispin,d_hole1,k) = full_ijkl_bitmask(i)
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generators_bitmask_restart(i,ispin,d_part1,k) = full_ijkl_bitmask(i)
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generators_bitmask_restart(i,ispin,d_hole2,k) = full_ijkl_bitmask(i)
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generators_bitmask_restart(i,ispin,d_part2,k) = full_ijkl_bitmask(i)
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enddo
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enddo
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enddo
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endif
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integer :: i
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2019-01-25 11:39:31 +01:00
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do k=1,N_generators_bitmask
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do ispin=1,2
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do i=1,N_int
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2019-07-02 10:20:20 +02:00
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generators_bitmask_restart(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,s_hole,k) )
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generators_bitmask_restart(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,s_part,k) )
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generators_bitmask_restart(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_hole1,k) )
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generators_bitmask_restart(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_part1,k) )
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generators_bitmask_restart(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_hole2,k) )
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generators_bitmask_restart(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_part2,k) )
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2019-01-25 11:39:31 +01:00
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enddo
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enddo
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enddo
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endif
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IRP_IF MPI_DEBUG
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2019-07-02 10:20:20 +02:00
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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2019-01-25 11:39:31 +01:00
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IRP_ENDIF
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IRP_IF MPI
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2019-07-02 10:20:20 +02:00
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST( generators_bitmask_restart, N_int*2*6*N_generators_bitmask_restart, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read generators_bitmask_restart with MPI'
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endif
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2019-01-25 11:39:31 +01:00
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IRP_ENDIF
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2019-07-02 10:20:20 +02:00
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2019-01-25 11:39:31 +01:00
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_bitmask) ]
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2019-07-02 10:20:20 +02:00
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implicit none
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BEGIN_DOC
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! Bitmasks for generator determinants.
|
|
|
|
|
! (N_int, alpha/beta, hole/particle, generator).
|
|
|
|
|
!
|
|
|
|
|
! 3rd index is :
|
|
|
|
|
!
|
|
|
|
|
! * 1 : hole for single exc
|
|
|
|
|
!
|
|
|
|
|
! * 2 : particle for single exc
|
|
|
|
|
!
|
|
|
|
|
! * 3 : hole for 1st exc of double
|
|
|
|
|
!
|
|
|
|
|
! * 4 : particle for 1st exc of double
|
|
|
|
|
!
|
|
|
|
|
! * 5 : hole for 2nd exc of double
|
|
|
|
|
!
|
|
|
|
|
! * 6 : particle for 2nd exc of double
|
|
|
|
|
!
|
|
|
|
|
END_DOC
|
|
|
|
|
logical :: exists
|
|
|
|
|
PROVIDE ezfio_filename full_ijkl_bitmask N_generators_bitmask
|
|
|
|
|
|
|
|
|
|
if (mpi_master) then
|
|
|
|
|
call ezfio_has_bitmasks_generators(exists)
|
|
|
|
|
if (exists) then
|
|
|
|
|
call ezfio_get_bitmasks_generators(generators_bitmask)
|
|
|
|
|
else
|
|
|
|
|
integer :: k, ispin, i
|
|
|
|
|
do k=1,N_generators_bitmask
|
|
|
|
|
do ispin=1,2
|
|
|
|
|
do i=1,N_int
|
|
|
|
|
generators_bitmask(i,ispin,s_hole ,k) = full_ijkl_bitmask(i)
|
|
|
|
|
generators_bitmask(i,ispin,s_part ,k) = full_ijkl_bitmask(i)
|
|
|
|
|
generators_bitmask(i,ispin,d_hole1,k) = full_ijkl_bitmask(i)
|
|
|
|
|
generators_bitmask(i,ispin,d_part1,k) = full_ijkl_bitmask(i)
|
|
|
|
|
generators_bitmask(i,ispin,d_hole2,k) = full_ijkl_bitmask(i)
|
|
|
|
|
generators_bitmask(i,ispin,d_part2,k) = full_ijkl_bitmask(i)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
endif
|
|
|
|
|
|
|
|
|
|
do k=1,N_generators_bitmask
|
|
|
|
|
do ispin=1,2
|
|
|
|
|
do i=1,N_int
|
|
|
|
|
generators_bitmask(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,s_hole,k) )
|
|
|
|
|
generators_bitmask(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,s_part,k) )
|
|
|
|
|
generators_bitmask(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_hole1,k) )
|
|
|
|
|
generators_bitmask(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_part1,k) )
|
|
|
|
|
generators_bitmask(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_hole2,k) )
|
|
|
|
|
generators_bitmask(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_part2,k) )
|
|
|
|
|
enddo
|
2019-01-25 11:39:31 +01:00
|
|
|
enddo
|
2019-07-02 10:20:20 +02:00
|
|
|
enddo
|
|
|
|
|
endif
|
2019-01-25 11:39:31 +01:00
|
|
|
IRP_IF MPI_DEBUG
|
2019-07-02 10:20:20 +02:00
|
|
|
print *, irp_here, mpi_rank
|
|
|
|
|
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
2019-01-25 11:39:31 +01:00
|
|
|
IRP_ENDIF
|
|
|
|
|
IRP_IF MPI
|
2019-07-02 10:20:20 +02:00
|
|
|
include 'mpif.h'
|
|
|
|
|
integer :: ierr
|
|
|
|
|
call MPI_BCAST( generators_bitmask, N_int*2*6*N_generators_bitmask, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr)
|
|
|
|
|
if (ierr /= MPI_SUCCESS) then
|
|
|
|
|
stop 'Unable to read generators_bitmask with MPI'
|
|
|
|
|
endif
|
2019-01-25 11:39:31 +01:00
|
|
|
IRP_ENDIF
|
2019-07-02 10:20:20 +02:00
|
|
|
|
2019-01-25 11:39:31 +01:00
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, N_cas_bitmask ]
|
2019-07-02 10:20:20 +02:00
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! Number of bitmasks for CAS
|
|
|
|
|
END_DOC
|
|
|
|
|
logical :: exists
|
|
|
|
|
PROVIDE ezfio_filename
|
|
|
|
|
PROVIDE N_cas_bitmask N_int
|
|
|
|
|
if (mpi_master) then
|
|
|
|
|
call ezfio_has_bitmasks_N_mask_cas(exists)
|
|
|
|
|
if (exists) then
|
|
|
|
|
call ezfio_get_bitmasks_N_mask_cas(N_cas_bitmask)
|
|
|
|
|
integer :: N_int_check
|
|
|
|
|
integer :: bit_kind_check
|
|
|
|
|
call ezfio_get_bitmasks_bit_kind(bit_kind_check)
|
|
|
|
|
if (bit_kind_check /= bit_kind) then
|
|
|
|
|
print *, bit_kind_check, bit_kind
|
|
|
|
|
print *, 'Error: bit_kind is not correct in EZFIO file'
|
|
|
|
|
endif
|
|
|
|
|
call ezfio_get_bitmasks_N_int(N_int_check)
|
|
|
|
|
if (N_int_check /= N_int) then
|
|
|
|
|
print *, N_int_check, N_int
|
|
|
|
|
print *, 'Error: N_int is not correct in EZFIO file'
|
|
|
|
|
endif
|
|
|
|
|
else
|
|
|
|
|
N_cas_bitmask = 1
|
2019-01-25 11:39:31 +01:00
|
|
|
endif
|
2019-07-02 10:20:20 +02:00
|
|
|
call write_int(6,N_cas_bitmask,'N_cas_bitmask')
|
2019-01-25 11:39:31 +01:00
|
|
|
endif
|
2019-07-02 10:20:20 +02:00
|
|
|
ASSERT (N_cas_bitmask > 0)
|
2019-01-25 11:39:31 +01:00
|
|
|
IRP_IF MPI_DEBUG
|
2019-07-02 10:20:20 +02:00
|
|
|
print *, irp_here, mpi_rank
|
|
|
|
|
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
2019-01-25 11:39:31 +01:00
|
|
|
IRP_ENDIF
|
|
|
|
|
IRP_IF MPI
|
2019-07-02 10:20:20 +02:00
|
|
|
include 'mpif.h'
|
|
|
|
|
integer :: ierr
|
|
|
|
|
call MPI_BCAST( N_cas_bitmask, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
|
|
|
|
if (ierr /= MPI_SUCCESS) then
|
|
|
|
|
stop 'Unable to read N_cas_bitmask with MPI'
|
|
|
|
|
endif
|
2019-01-25 11:39:31 +01:00
|
|
|
IRP_ENDIF
|
2019-07-02 10:20:20 +02:00
|
|
|
|
2019-01-25 11:39:31 +01:00
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
|
2019-07-02 10:20:20 +02:00
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
|
|
|
|
|
END_DOC
|
|
|
|
|
logical :: exists
|
|
|
|
|
integer :: i,i_part,i_gen,j,k
|
|
|
|
|
PROVIDE ezfio_filename generators_bitmask_restart full_ijkl_bitmask
|
|
|
|
|
PROVIDE n_generators_bitmask HF_bitmask
|
|
|
|
|
|
|
|
|
|
if (mpi_master) then
|
|
|
|
|
call ezfio_has_bitmasks_cas(exists)
|
|
|
|
|
if (exists) then
|
|
|
|
|
call ezfio_get_bitmasks_cas(cas_bitmask)
|
2019-01-25 11:39:31 +01:00
|
|
|
else
|
2019-07-02 10:20:20 +02:00
|
|
|
if(N_generators_bitmask == 1)then
|
|
|
|
|
do j=1, N_cas_bitmask
|
|
|
|
|
do i=1, N_int
|
|
|
|
|
cas_bitmask(i,1,j) = iand(not(HF_bitmask(i,1)),full_ijkl_bitmask(i))
|
|
|
|
|
cas_bitmask(i,2,j) = iand(not(HF_bitmask(i,2)),full_ijkl_bitmask(i))
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
else
|
|
|
|
|
i_part = 2
|
|
|
|
|
i_gen = 1
|
|
|
|
|
do j=1, N_cas_bitmask
|
|
|
|
|
do i=1, N_int
|
|
|
|
|
cas_bitmask(i,1,j) = generators_bitmask_restart(i,1,i_part,i_gen)
|
|
|
|
|
cas_bitmask(i,2,j) = generators_bitmask_restart(i,2,i_part,i_gen)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
endif
|
2019-01-25 11:39:31 +01:00
|
|
|
endif
|
2019-07-02 10:20:20 +02:00
|
|
|
do i=1,N_cas_bitmask
|
|
|
|
|
do j = 1, N_cas_bitmask
|
|
|
|
|
do k=1,N_int
|
|
|
|
|
cas_bitmask(k,j,i) = iand(cas_bitmask(k,j,i),full_ijkl_bitmask(k))
|
|
|
|
|
enddo
|
2019-01-25 11:39:31 +01:00
|
|
|
enddo
|
|
|
|
|
enddo
|
2019-07-02 10:20:20 +02:00
|
|
|
write(*,*) 'Read CAS bitmask'
|
|
|
|
|
endif
|
2019-01-25 11:39:31 +01:00
|
|
|
IRP_IF MPI_DEBUG
|
2019-07-02 10:20:20 +02:00
|
|
|
print *, irp_here, mpi_rank
|
|
|
|
|
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
2019-01-25 11:39:31 +01:00
|
|
|
IRP_ENDIF
|
|
|
|
|
IRP_IF MPI
|
2019-07-02 10:20:20 +02:00
|
|
|
include 'mpif.h'
|
|
|
|
|
integer :: ierr
|
|
|
|
|
call MPI_BCAST( cas_bitmask, N_int*2*N_cas_bitmask, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr)
|
|
|
|
|
if (ierr /= MPI_SUCCESS) then
|
|
|
|
|
stop 'Unable to read cas_bitmask with MPI'
|
|
|
|
|
endif
|
2019-01-25 11:39:31 +01:00
|
|
|
IRP_ENDIF
|
2019-07-02 10:20:20 +02:00
|
|
|
|
|
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_core_inact_bitmask, (N_int,2)]
|
|
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! Reunion of the core and inactive and virtual bitmasks
|
|
|
|
|
END_DOC
|
|
|
|
|
integer :: i
|
|
|
|
|
do i = 1, N_int
|
|
|
|
|
reunion_of_core_inact_bitmask(i,1) = ior(core_bitmask(i,1),inact_bitmask(i,1))
|
|
|
|
|
reunion_of_core_inact_bitmask(i,2) = ior(core_bitmask(i,2),inact_bitmask(i,2))
|
|
|
|
|
enddo
|
|
|
|
|
END_PROVIDER
|
2019-01-25 11:39:31 +01:00
|
|
|
|
|
|
|
|
|
2019-07-02 10:20:20 +02:00
|
|
|
BEGIN_PROVIDER [integer(bit_kind), reunion_of_inact_act_bitmask, (N_int,2)]
|
|
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! Reunion of the inactive and active bitmasks
|
|
|
|
|
END_DOC
|
|
|
|
|
integer :: i,j
|
|
|
|
|
|
|
|
|
|
do i = 1, N_int
|
|
|
|
|
reunion_of_inact_act_bitmask(i,1) = ior(inact_bitmask(i,1),act_bitmask(i,1))
|
|
|
|
|
reunion_of_inact_act_bitmask(i,2) = ior(inact_bitmask(i,2),act_bitmask(i,2))
|
|
|
|
|
enddo
|
2019-01-25 11:39:31 +01:00
|
|
|
END_PROVIDER
|
|
|
|
|
|
2019-07-02 10:20:20 +02:00
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [integer(bit_kind), reunion_of_core_inact_act_bitmask, (N_int,2)]
|
|
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! Reunion of the core, inactive and active bitmasks
|
|
|
|
|
END_DOC
|
|
|
|
|
integer :: i,j
|
|
|
|
|
|
|
|
|
|
do i = 1, N_int
|
|
|
|
|
reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),act_bitmask(i,1))
|
|
|
|
|
reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),act_bitmask(i,2))
|
|
|
|
|
enddo
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_bitmask, (N_int,2)]
|
|
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! Reunion of the inactive, active and virtual bitmasks
|
|
|
|
|
END_DOC
|
|
|
|
|
integer :: i,j
|
|
|
|
|
do i = 1, N_int
|
|
|
|
|
reunion_of_bitmask(i,1) = ior(ior(cas_bitmask(i,1,1),inact_bitmask(i,1)),virt_bitmask(i,1))
|
|
|
|
|
reunion_of_bitmask(i,2) = ior(ior(cas_bitmask(i,2,1),inact_bitmask(i,2)),virt_bitmask(i,2))
|
|
|
|
|
enddo
|
|
|
|
|
END_PROVIDER
|
2019-01-25 11:39:31 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), inact_virt_bitmask, (N_int,2)]
|
|
|
|
|
&BEGIN_PROVIDER [ integer(bit_kind), core_inact_virt_bitmask, (N_int,2)]
|
2019-07-02 10:20:20 +02:00
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! Reunion of the inactive and virtual bitmasks
|
|
|
|
|
END_DOC
|
|
|
|
|
integer :: i,j
|
|
|
|
|
do i = 1, N_int
|
|
|
|
|
inact_virt_bitmask(i,1) = ior(inact_bitmask(i,1),virt_bitmask(i,1))
|
|
|
|
|
inact_virt_bitmask(i,2) = ior(inact_bitmask(i,2),virt_bitmask(i,2))
|
|
|
|
|
core_inact_virt_bitmask(i,1) = ior(core_bitmask(i,1),inact_virt_bitmask(i,1))
|
|
|
|
|
core_inact_virt_bitmask(i,2) = ior(core_bitmask(i,2),inact_virt_bitmask(i,2))
|
|
|
|
|
enddo
|
|
|
|
|
END_PROVIDER
|
2019-01-25 11:39:31 +01:00
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, i_bitmask_gen ]
|
2019-07-02 10:20:20 +02:00
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! Current bitmask for the generators
|
|
|
|
|
END_DOC
|
|
|
|
|
i_bitmask_gen = 1
|
2019-01-25 11:39:31 +01:00
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
|
2019-07-02 10:20:20 +02:00
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), unpaired_alpha_electrons, (N_int)]
|
|
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! Bitmask reprenting the unpaired alpha electrons in the HF_bitmask
|
|
|
|
|
END_DOC
|
|
|
|
|
integer :: i
|
|
|
|
|
unpaired_alpha_electrons = 0_bit_kind
|
|
|
|
|
do i = 1, N_int
|
|
|
|
|
unpaired_alpha_electrons(i) = xor(HF_bitmask(i,1),HF_bitmask(i,2))
|
|
|
|
|
enddo
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [integer(bit_kind), closed_shell_ref_bitmask, (N_int,2)]
|
|
|
|
|
implicit none
|
|
|
|
|
integer :: i,j
|
|
|
|
|
do i = 1, N_int
|
|
|
|
|
closed_shell_ref_bitmask(i,1) = ior(ref_bitmask(i,1),cas_bitmask(i,1,1))
|
|
|
|
|
closed_shell_ref_bitmask(i,2) = ior(ref_bitmask(i,2),cas_bitmask(i,2,1))
|
|
|
|
|
enddo
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
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BEGIN_PROVIDER [ integer(bit_kind), reunion_of_cas_inact_bitmask, (N_int,2)]
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implicit none
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BEGIN_DOC
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! Reunion of the inactive, active and virtual bitmasks
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END_DOC
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integer :: i,j
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do i = 1, N_int
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reunion_of_cas_inact_bitmask(i,1) = ior(act_bitmask(i,1),inact_bitmask(i,1))
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reunion_of_cas_inact_bitmask(i,2) = ior(act_bitmask(i,2),inact_bitmask(i,2))
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enddo
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END_PROVIDER
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2019-01-25 11:39:31 +01:00
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