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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00

minor modiff in bitmasks.irp.f

This commit is contained in:
Manu 2015-07-13 14:55:06 +02:00
parent 12e81de1c7
commit cc89da9db3

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@ -97,6 +97,53 @@ BEGIN_PROVIDER [ integer, N_generators_bitmask ]
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask_restart, (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_restart)
else
integer :: k, ispin
do k=1,N_generators_bitmask
do ispin=1,2
generators_bitmask_restart(:,ispin,s_hole ,k) = full_ijkl_bitmask(:,d_hole1)
generators_bitmask_restart(:,ispin,s_part ,k) = full_ijkl_bitmask(:,d_part1)
generators_bitmask_restart(:,ispin,d_hole1,k) = full_ijkl_bitmask(:,d_hole1)
generators_bitmask_restart(:,ispin,d_part1,k) = full_ijkl_bitmask(:,d_part1)
generators_bitmask_restart(:,ispin,d_hole2,k) = full_ijkl_bitmask(:,d_hole2)
generators_bitmask_restart(:,ispin,d_part2,k) = full_ijkl_bitmask(:,d_part2)
enddo
enddo
endif
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_bitmask) ]
implicit none
BEGIN_DOC
@ -176,38 +223,141 @@ BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
! Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
END_DOC
logical :: exists
integer :: i
integer :: i,i_part,i_gen,j
PROVIDE ezfio_filename
call ezfio_has_bitmasks_cas(exists)
if (exists) then
call ezfio_get_bitmasks_cas(cas_bitmask)
else
if(N_generators_bitmask == 1)then
do i=1,N_cas_bitmask
cas_bitmask(:,:,i) = iand(not(HF_bitmask(:,:)),full_ijkl_bitmask(:,:))
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(i,1,i_part,i_gen)
cas_bitmask(i,2,j) = generators_bitmask(i,2,i_part,i_gen)
enddo
enddo
endif
endif
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
! Bitmasks for the inactive orbitals that are excited in post CAS method
END_DOC
logical :: exists
integer :: j
integer :: j,i
integer :: i_hole,i_part,i_gen
PROVIDE ezfio_filename
do j = 1, N_int
inact_bitmask(j,1) = xor(generators_bitmask(j,1,1,1),cas_bitmask(j,1,1))
inact_bitmask(j,2) = xor(generators_bitmask(j,2,1,1),cas_bitmask(j,2,1))
virt_bitmask(j,1) = xor(generators_bitmask(j,1,2,1),cas_bitmask(j,1,1))
virt_bitmask(j,2) = xor(generators_bitmask(j,2,2,1),cas_bitmask(j,2,1))
enddo
!do j = 1, N_int
! inact_bitmask(j,1) = xor(generators_bitmask(j,1,1,1),cas_bitmask(j,1,1))
! inact_bitmask(j,2) = xor(generators_bitmask(j,2,1,1),cas_bitmask(j,2,1))
! virt_bitmask(j,1) = xor(generators_bitmask(j,1,2,1),cas_bitmask(j,1,1))
! virt_bitmask(j,2) = xor(generators_bitmask(j,2,2,1),cas_bitmask(j,2,1))
!enddo
n_inact_orb = 0
n_virt_orb = 0
if(N_generators_bitmask == 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(i,1,i_hole,i_gen)
inact_bitmask(i,2) = generators_bitmask(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(i,1,i_part,i_gen)
virt_bitmask(i,2) = generators_bitmask(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)]
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)
do i = 1, n_inact_orb
list_inact(i) = occ_inact(i)
enddo
occ_inact = 0
call bitstring_to_list(virt_bitmask(1,1), occ_inact(1), itest, N_int)
ASSERT(itest==n_virt_orb)
do i = 1, n_virt_orb
list_virt(i) = occ_inact(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)]
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))
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), core_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
core_bitmask(i,1) = iand(ref_bitmask(i,1),reunion_of_bitmask(i,1))
core_bitmask(i,2) = iand(ref_bitmask(i,2),reunion_of_bitmask(i,2))
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, i_bitmask_gen ]
implicit none
BEGIN_DOC
@ -217,3 +367,14 @@ BEGIN_PROVIDER [ integer, i_bitmask_gen ]
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