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Introduced generators_bitmask in EZFIO

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This commit is contained in:
Anthony Scemama 2014-05-24 11:01:28 +02:00
parent 1caa90b2ae
commit d5bbe35bff
5 changed files with 77 additions and 16 deletions
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6
src/Bitmask/README.rst
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@ -57,9 +57,15 @@ Documentation
`full_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L12>`_
Bitmask to include all possible MOs
`generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L91>`_
Bitmasks for generator determinants. (N_int, alpha/beta, hole/particle, generator)
`hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L32>`_
Hartree Fock bit mask
`n_generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L58>`_
Number of bitmasks for generators
`n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L3>`_
Number of 64-bit integers needed to represent determinants as binary strings

8
src/Bitmask/bitmasks.ezfio_config Normal file
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@ -0,0 +1,8 @@
bitmasks
N_int integer
bit_kind integer
N_mask_gen integer
generators integer (bitmasks_N_int*bitmasks_bit_kind/4,2,2,bitmasks_N_mask_gen)
N_mask_ref integer
reference integer (bitmasks_N_int*bitmasks_bit_kind/4,2,2,bitmasks_N_mask_ref)

53
src/Bitmask/bitmasks.irp.f
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@ -55,4 +55,57 @@ BEGIN_PROVIDER [ integer(bit_kind), ref_bitmask, (N_int,2)]
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
call ezfio_set_bitmasks_N_int(N_int)
call ezfio_set_bitmasks_bit_kind(bit_kind)
call ezfio_set_bitmasks_N_mask_gen(N_generators_bitmask)
endif
ASSERT (N_generators_bitmask > 0)
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,2,N_generators_bitmask) ]
implicit none
BEGIN_DOC
! Bitmasks for generator determinants. (N_int, alpha/beta, hole/particle, generator)
END_DOC
logical :: exists
PROVIDE ezfio_filename
call ezfio_has_bitmasks_generators(exists)
if (exists) then
call ezfio_get_bitmasks_generators(generators_bitmask)
else
generators_bitmask(:,:,1,1) = HF_bitmask
generators_bitmask(:,1,2,1) = iand(not(HF_bitmask(:,1)),full_ijkl_bitmask(:,1))
generators_bitmask(:,2,2,1) = iand(not(HF_bitmask(:,2)),full_ijkl_bitmask(:,2))
call ezfio_set_bitmasks_generators(generators_bitmask)
endif
ASSERT (N_generators_bitmask > 0)
END_PROVIDER

23
src/CISD/H_apply.irp.f
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@ -49,19 +49,16 @@ subroutine H_apply_cisd
integer(bit_kind) :: hole_mask(N_int,2)
integer(bit_kind) :: particle_mask(N_int,2)
hole_mask(:,1) = HF_bitmask(:,1)
hole_mask(:,2) = HF_bitmask(:,2)
particle_mask(:,1) = iand(not(HF_bitmask(:,1)),full_ijkl_bitmask(:,1))
particle_mask(:,2) = iand(not(HF_bitmask(:,2)),full_ijkl_bitmask(:,2))
PROVIDE N_det_generators
call H_apply_cisd_OpenMP_monoexc(HF_bitmask, &
hole_mask, particle_mask)
call H_apply_cisd_OpenMP_diexc(HF_bitmask, &
hole_mask, particle_mask, &
hole_mask, particle_mask )
ASSERT (N_det_generators == 1)
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map
call H_apply_cisd_OpenMP_monoexc(HF_bitmask, &
generators_bitmask(:,:,1,1), generators_bitmask(:,:,2,1))
call H_apply_cisd_OpenMP_diexc(HF_bitmask, &
generators_bitmask(:,:,1,1), generators_bitmask(:,:,2,1), &
generators_bitmask(:,:,1,1), generators_bitmask(:,:,2,1) )
call copy_h_apply_buffer_to_wf
end

3
src/CISD/README.rst
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@ -50,8 +50,5 @@ Documentation
`repeat_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/SC2.irp.f#L143>`_
Undocumented
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/cisd_sc2.irp.f#L1>`_
Undocumented