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quantum_package/src/Bitmask/bitmasks.irp.f
Emmanuel Giner 82a29d5603 no vvv integrals is ok
2016-10-11 19:03:23 +02:00

664 lines
20 KiB
Fortran
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use bitmasks
BEGIN_PROVIDER [ integer, N_int ]
implicit none
BEGIN_DOC
! Number of 64-bit integers needed to represent determinants as binary strings
END_DOC
N_int = (mo_tot_num-1)/bit_kind_size + 1
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int) ]
implicit none
BEGIN_DOC
! Bitmask to include all possible MOs
END_DOC
integer :: i,j,n
n = mod(mo_tot_num-1,bit_kind_size)+1
full_ijkl_bitmask = 0_bit_kind
do i=1,N_int-1
full_ijkl_bitmask(i) = not(0_bit_kind)
enddo
do i=1,n
full_ijkl_bitmask(N_int) = ibset(full_ijkl_bitmask(N_int),i-1)
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask_4, (N_int,4) ]
implicit none
integer :: i
do i=1,N_int
full_ijkl_bitmask_4(i,1) = full_ijkl_bitmask(i)
full_ijkl_bitmask_4(i,2) = full_ijkl_bitmask(i)
full_ijkl_bitmask_4(i,3) = full_ijkl_bitmask(i)
full_ijkl_bitmask_4(i,4) = full_ijkl_bitmask(i)
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), core_inact_act_bitmask_4, (N_int,4) ]
implicit none
integer :: i
do i=1,N_int
core_inact_act_bitmask_4(i,1) = reunion_of_core_inact_act_bitmask(i,1)
core_inact_act_bitmask_4(i,2) = reunion_of_core_inact_act_bitmask(i,1)
core_inact_act_bitmask_4(i,3) = reunion_of_core_inact_act_bitmask(i,1)
core_inact_act_bitmask_4(i,4) = reunion_of_core_inact_act_bitmask(i,1)
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask_4, (N_int,4) ]
implicit none
integer :: i
do i=1,N_int
virt_bitmask_4(i,1) = virt_bitmask(i,1)
virt_bitmask_4(i,2) = virt_bitmask(i,1)
virt_bitmask_4(i,3) = virt_bitmask(i,1)
virt_bitmask_4(i,4) = virt_bitmask(i,1)
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), HF_bitmask, (N_int,2)]
implicit none
BEGIN_DOC
! Hartree Fock bit mask
END_DOC
integer :: i,j,n
integer :: occ(elec_alpha_num)
HF_bitmask = 0_bit_kind
do i=1,elec_alpha_num
occ(i) = i
enddo
call list_to_bitstring( HF_bitmask(1,1), occ, elec_alpha_num, N_int)
! elec_alpha_num <= elec_beta_num, so occ is already OK.
call list_to_bitstring( HF_bitmask(1,2), occ, elec_beta_num, N_int)
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), ref_bitmask, (N_int,2)]
implicit none
BEGIN_DOC
! Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
END_DOC
ref_bitmask = HF_bitmask
END_PROVIDER
BEGIN_PROVIDER [ integer, N_generators_bitmask ]
implicit none
BEGIN_DOC
! Number of bitmasks for generators
END_DOC
logical :: exists
PROVIDE ezfio_filename
call ezfio_has_bitmasks_N_mask_gen(exists)
if (exists) then
call ezfio_get_bitmasks_N_mask_gen(N_generators_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_generators_bitmask = 1
endif
ASSERT (N_generators_bitmask > 0)
END_PROVIDER
BEGIN_PROVIDER [ integer, N_generators_bitmask_restart ]
implicit none
BEGIN_DOC
! Number of bitmasks for generators
END_DOC
logical :: exists
PROVIDE ezfio_filename
call ezfio_has_bitmasks_N_mask_gen(exists)
if (exists) then
call ezfio_get_bitmasks_N_mask_gen(N_generators_bitmask_restart)
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_generators_bitmask_restart = 1
endif
ASSERT (N_generators_bitmask_restart > 0)
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask_restart, (N_int,2,6,N_generators_bitmask_restart) ]
implicit none
BEGIN_DOC
! 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
call ezfio_has_bitmasks_generators(exists)
if (exists) then
call ezfio_get_bitmasks_generators(generators_bitmask_restart)
else
integer :: k, ispin
do k=1,N_generators_bitmask
do ispin=1,2
do i=1,N_int
generators_bitmask_restart(i,ispin,s_hole ,k) = full_ijkl_bitmask(i)
generators_bitmask_restart(i,ispin,s_part ,k) = full_ijkl_bitmask(i)
generators_bitmask_restart(i,ispin,d_hole1,k) = full_ijkl_bitmask(i)
generators_bitmask_restart(i,ispin,d_part1,k) = full_ijkl_bitmask(i)
generators_bitmask_restart(i,ispin,d_hole2,k) = full_ijkl_bitmask(i)
generators_bitmask_restart(i,ispin,d_part2,k) = full_ijkl_bitmask(i)
enddo
enddo
enddo
endif
integer :: i
do k=1,N_generators_bitmask
do ispin=1,2
do i=1,N_int
generators_bitmask_restart(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,s_hole,k) )
generators_bitmask_restart(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,s_part,k) )
generators_bitmask_restart(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_hole1,k) )
generators_bitmask_restart(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_part1,k) )
generators_bitmask_restart(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_hole2,k) )
generators_bitmask_restart(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_part2,k) )
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_bitmask) ]
implicit none
BEGIN_DOC
! 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
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
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, N_cas_bitmask ]
implicit none
BEGIN_DOC
! Number of bitmasks for CAS
END_DOC
logical :: exists
PROVIDE ezfio_filename
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
endif
ASSERT (N_cas_bitmask > 0)
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
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
call ezfio_has_bitmasks_cas(exists)
if (exists) then
print*,'---------------------'
print*,'CAS BITMASK RESTART'
call ezfio_get_bitmasks_cas(cas_bitmask)
print*,'---------------------'
else
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
endif
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
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), inact_bitmask, (N_int,2) ]
&BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask, (N_int,2) ]
&BEGIN_PROVIDER [ integer, n_inact_orb ]
&BEGIN_PROVIDER [ integer, n_virt_orb ]
implicit none
BEGIN_DOC
! inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
! in post CAS methods
! n_inact_orb : Number of inactive orbitals
! virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
! in post CAS methods
! n_virt_orb : Number of virtual orbitals
END_DOC
logical :: exists
integer :: j,i
integer :: i_hole,i_part,i_gen
n_inact_orb = 0
n_virt_orb = 0
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
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 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
print*,'n_core_orb = ',n_core_orb
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
print*,'n_act_orb = ',n_act_orb
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
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