740 lines
22 KiB
Fortran
740 lines
22 KiB
Fortran
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_tot_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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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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integer :: i,j,n
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n = mod(mo_tot_num-1,bit_kind_size)+1
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full_ijkl_bitmask = 0_bit_kind
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do i=1,N_int-1
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full_ijkl_bitmask(i) = not(0_bit_kind)
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enddo
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do i=1,n
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full_ijkl_bitmask(N_int) = ibset(full_ijkl_bitmask(N_int),i-1)
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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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integer :: i
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do i=1,N_int
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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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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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integer :: i
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do i=1,N_int
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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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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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integer :: i
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do i=1,N_int
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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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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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HF_bitmask = 0_bit_kind
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do i=1,elec_alpha_num
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occ(i) = i
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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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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), ref_bitmask, (N_int,2)]
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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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END_PROVIDER
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BEGIN_PROVIDER [ integer, N_generators_bitmask ]
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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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endif
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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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endif
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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, 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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IRP_ENDIF
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END_PROVIDER
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BEGIN_PROVIDER [ integer, N_generators_bitmask_restart ]
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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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endif
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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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endif
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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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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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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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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) = 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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enddo
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enddo
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enddo
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endif
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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( 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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IRP_ENDIF
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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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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
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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)
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else
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integer :: k, ispin, i
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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(i,ispin,s_hole ,k) = full_ijkl_bitmask(i)
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generators_bitmask(i,ispin,s_part ,k) = full_ijkl_bitmask(i)
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generators_bitmask(i,ispin,d_hole1,k) = full_ijkl_bitmask(i)
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generators_bitmask(i,ispin,d_part1,k) = full_ijkl_bitmask(i)
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generators_bitmask(i,ispin,d_hole2,k) = full_ijkl_bitmask(i)
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generators_bitmask(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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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(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,s_hole,k) )
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generators_bitmask(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,s_part,k) )
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generators_bitmask(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_hole1,k) )
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generators_bitmask(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_part1,k) )
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generators_bitmask(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_hole2,k) )
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generators_bitmask(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_part2,k) )
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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
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST( generators_bitmask, N_int*2*6*N_generators_bitmask, 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 with MPI'
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endif
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IRP_ENDIF
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END_PROVIDER
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BEGIN_PROVIDER [ integer, N_cas_bitmask ]
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implicit none
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BEGIN_DOC
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! Number of bitmasks for CAS
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END_DOC
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logical :: exists
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PROVIDE ezfio_filename
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PROVIDE N_cas_bitmask N_int
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if (mpi_master) then
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call ezfio_has_bitmasks_N_mask_cas(exists)
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if (exists) then
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call ezfio_get_bitmasks_N_mask_cas(N_cas_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_cas_bitmask = 1
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endif
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call write_int(6,N_cas_bitmask,'N_cas_bitmask')
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endif
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ASSERT (N_cas_bitmask > 0)
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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_cas_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_cas_bitmask with MPI'
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endif
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IRP_ENDIF
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
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implicit none
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BEGIN_DOC
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! Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
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END_DOC
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logical :: exists
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integer :: i,i_part,i_gen,j,k
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PROVIDE ezfio_filename generators_bitmask_restart full_ijkl_bitmask
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PROVIDE n_generators_bitmask HF_bitmask
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if (mpi_master) then
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call ezfio_has_bitmasks_cas(exists)
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if (exists) then
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call ezfio_get_bitmasks_cas(cas_bitmask)
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else
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if(N_generators_bitmask == 1)then
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do j=1, N_cas_bitmask
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do i=1, N_int
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cas_bitmask(i,1,j) = iand(not(HF_bitmask(i,1)),full_ijkl_bitmask(i))
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cas_bitmask(i,2,j) = iand(not(HF_bitmask(i,2)),full_ijkl_bitmask(i))
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enddo
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enddo
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else
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i_part = 2
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i_gen = 1
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do j=1, N_cas_bitmask
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do i=1, N_int
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cas_bitmask(i,1,j) = generators_bitmask_restart(i,1,i_part,i_gen)
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cas_bitmask(i,2,j) = generators_bitmask_restart(i,2,i_part,i_gen)
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enddo
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enddo
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endif
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endif
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do i=1,N_cas_bitmask
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do j = 1, N_cas_bitmask
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do k=1,N_int
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cas_bitmask(k,j,i) = iand(cas_bitmask(k,j,i),full_ijkl_bitmask(k))
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enddo
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enddo
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enddo
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write(*,*) 'Read CAS bitmask'
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endif
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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( cas_bitmask, N_int*2*N_cas_bitmask, 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 cas_bitmask with MPI'
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endif
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IRP_ENDIF
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), inact_bitmask, (N_int,2) ]
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&BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask, (N_int,2) ]
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&BEGIN_PROVIDER [ integer, n_inact_orb ]
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&BEGIN_PROVIDER [ integer, n_virt_orb ]
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implicit none
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BEGIN_DOC
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! inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
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! in post CAS methods
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! n_inact_orb : Number of inactive orbitals
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! virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
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! in post CAS methods
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! n_virt_orb : Number of virtual orbitals
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END_DOC
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logical :: exists
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integer :: j,i
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integer :: i_hole,i_part,i_gen
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n_inact_orb = 0
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n_virt_orb = 0
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if(N_generators_bitmask_restart == 1)then
|
|
do j = 1, N_int
|
|
inact_bitmask(j,1) = xor(generators_bitmask_restart(j,1,1,1),cas_bitmask(j,1,1))
|
|
inact_bitmask(j,2) = xor(generators_bitmask_restart(j,2,1,1),cas_bitmask(j,2,1))
|
|
virt_bitmask(j,1) = xor(generators_bitmask_restart(j,1,2,1),cas_bitmask(j,1,1))
|
|
virt_bitmask(j,2) = xor(generators_bitmask_restart(j,2,2,1),cas_bitmask(j,2,1))
|
|
n_inact_orb += popcnt(inact_bitmask(j,1))
|
|
n_virt_orb += popcnt(virt_bitmask(j,1))
|
|
enddo
|
|
else
|
|
i_hole = 1
|
|
i_gen = 1
|
|
do i = 1, N_int
|
|
inact_bitmask(i,1) = generators_bitmask_restart(i,1,i_hole,i_gen)
|
|
inact_bitmask(i,2) = generators_bitmask_restart(i,2,i_hole,i_gen)
|
|
n_inact_orb += popcnt(inact_bitmask(i,1))
|
|
enddo
|
|
i_part = 2
|
|
i_gen = 3
|
|
do i = 1, N_int
|
|
virt_bitmask(i,1) = generators_bitmask_restart(i,1,i_part,i_gen)
|
|
virt_bitmask(i,2) = generators_bitmask_restart(i,2,i_part,i_gen)
|
|
n_virt_orb += popcnt(virt_bitmask(i,1))
|
|
enddo
|
|
endif
|
|
call write_int(6,n_inact_orb, 'Number of inactive MOs')
|
|
call write_int(6,n_virt_orb, 'Number of virtual MOs')
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, list_inact, (n_inact_orb)]
|
|
&BEGIN_PROVIDER [ integer, list_virt, (n_virt_orb)]
|
|
&BEGIN_PROVIDER [ integer, list_inact_reverse, (mo_tot_num)]
|
|
&BEGIN_PROVIDER [ integer, list_virt_reverse, (mo_tot_num)]
|
|
BEGIN_DOC
|
|
! 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
|
|
END_DOC
|
|
implicit none
|
|
integer :: occ_inact(N_int*bit_kind_size)
|
|
integer :: itest,i
|
|
occ_inact = 0
|
|
call bitstring_to_list(inact_bitmask(1,1), occ_inact(1), itest, N_int)
|
|
ASSERT(itest==n_inact_orb)
|
|
list_inact_reverse = 0
|
|
do i = 1, n_inact_orb
|
|
list_inact(i) = occ_inact(i)
|
|
list_inact_reverse(occ_inact(i)) = i
|
|
enddo
|
|
|
|
|
|
occ_inact = 0
|
|
call bitstring_to_list(virt_bitmask(1,1), occ_inact(1), itest, N_int)
|
|
ASSERT(itest==n_virt_orb)
|
|
list_virt_reverse = 0
|
|
do i = 1, n_virt_orb
|
|
list_virt(i) = occ_inact(i)
|
|
list_virt_reverse(occ_inact(i)) = i
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, list_core_inact, (n_core_inact_orb)]
|
|
&BEGIN_PROVIDER [ integer, list_core_inact_reverse, (mo_tot_num)]
|
|
|
|
implicit none
|
|
integer :: occ_inact(N_int*bit_kind_size)
|
|
integer :: itest,i
|
|
occ_inact = 0
|
|
|
|
call bitstring_to_list(reunion_of_core_inact_bitmask(1,1), occ_inact(1), itest, N_int)
|
|
|
|
list_core_inact_reverse = 0
|
|
do i = 1, n_core_inact_orb
|
|
list_core_inact(i) = occ_inact(i)
|
|
list_core_inact_reverse(occ_inact(i)) = i
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer, n_core_inact_orb ]
|
|
implicit none
|
|
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(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
|
|
|
|
|
|
BEGIN_PROVIDER [integer(bit_kind), reunion_of_core_inact_act_bitmask, (N_int,2)]
|
|
&BEGIN_PROVIDER [ integer, n_core_inact_act_orb ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Reunion of the core, inactive and active bitmasks
|
|
END_DOC
|
|
integer :: i,j
|
|
|
|
n_core_inact_act_orb = 0
|
|
do i = 1, N_int
|
|
reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),cas_bitmask(i,1,1))
|
|
reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),cas_bitmask(i,1,1))
|
|
n_core_inact_act_orb +=popcnt(reunion_of_core_inact_act_bitmask(i,1))
|
|
enddo
|
|
END_PROVIDER
|
|
BEGIN_PROVIDER [ integer, list_core_inact_act, (n_core_inact_act_orb)]
|
|
&BEGIN_PROVIDER [ integer, list_core_inact_act_reverse, (mo_tot_num)]
|
|
implicit none
|
|
integer :: occ_inact(N_int*bit_kind_size)
|
|
integer :: itest,i
|
|
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(i) = occ_inact(i)
|
|
list_core_inact_act_reverse(occ_inact(i)) = i
|
|
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
|
|
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), inact_virt_bitmask, (N_int,2)]
|
|
&BEGIN_PROVIDER [ integer(bit_kind), core_inact_virt_bitmask, (N_int,2)]
|
|
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
|
|
|
|
BEGIN_PROVIDER [integer, list_core, (n_core_orb)]
|
|
&BEGIN_PROVIDER [integer, list_core_reverse, (mo_tot_num)]
|
|
BEGIN_DOC
|
|
! List of the core orbitals that are never excited in post CAS method
|
|
END_DOC
|
|
implicit none
|
|
integer :: occ_core(N_int*bit_kind_size)
|
|
integer :: itest,i
|
|
occ_core = 0
|
|
call bitstring_to_list(core_bitmask(1,1), occ_core(1), itest, N_int)
|
|
ASSERT(itest==n_core_orb)
|
|
list_core_reverse = 0
|
|
do i = 1, n_core_orb
|
|
list_core(i) = occ_core(i)
|
|
list_core_reverse(occ_core(i)) = i
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), core_bitmask, (N_int,2)]
|
|
&BEGIN_PROVIDER [ integer, n_core_orb]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Core + deleted orbitals bitmask
|
|
END_DOC
|
|
integer :: i,j
|
|
n_core_orb = 0
|
|
do i = 1, N_int
|
|
core_bitmask(i,1) = xor(full_ijkl_bitmask(i),ior(reunion_of_cas_inact_bitmask(i,1),virt_bitmask(i,1)))
|
|
core_bitmask(i,2) = xor(full_ijkl_bitmask(i),ior(reunion_of_cas_inact_bitmask(i,2),virt_bitmask(i,1)))
|
|
n_core_orb += popcnt(core_bitmask(i,1))
|
|
enddo
|
|
call write_int(6,n_core_orb,'Number of core MOs')
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, i_bitmask_gen ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Current bitmask for the generators
|
|
END_DOC
|
|
i_bitmask_gen = 1
|
|
END_PROVIDER
|
|
|
|
|
|
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, n_act_orb]
|
|
BEGIN_DOC
|
|
! number of active orbitals
|
|
END_DOC
|
|
implicit none
|
|
integer :: i,j
|
|
n_act_orb = 0
|
|
do i = 1, N_int
|
|
n_act_orb += popcnt(cas_bitmask(i,1,1))
|
|
enddo
|
|
call write_int(6,n_act_orb, 'Number of active MOs')
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [integer, list_act, (n_act_orb)]
|
|
&BEGIN_PROVIDER [integer, list_act_reverse, (mo_tot_num)]
|
|
BEGIN_DOC
|
|
! 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
|
|
implicit none
|
|
integer :: occ_act(N_int*bit_kind_size)
|
|
integer :: itest,i
|
|
occ_act = 0
|
|
call bitstring_to_list(cas_bitmask(1,1,1), occ_act(1), itest, N_int)
|
|
ASSERT(itest==n_act_orb)
|
|
list_act_reverse = 0
|
|
do i = 1, n_act_orb
|
|
list_act(i) = occ_act(i)
|
|
list_act_reverse(occ_act(i)) = i
|
|
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
|
|
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_cas_inact_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_cas_inact_bitmask(i,1) = ior(cas_bitmask(i,1,1),inact_bitmask(i,1))
|
|
reunion_of_cas_inact_bitmask(i,2) = ior(cas_bitmask(i,2,1),inact_bitmask(i,2))
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [integer, n_core_orb_allocate]
|
|
implicit none
|
|
n_core_orb_allocate = max(n_core_orb,1)
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [integer, n_inact_orb_allocate]
|
|
implicit none
|
|
n_inact_orb_allocate = max(n_inact_orb,1)
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [integer, n_virt_orb_allocate]
|
|
implicit none
|
|
n_virt_orb_allocate = max(n_virt_orb,1)
|
|
END_PROVIDER
|
|
|