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qp2/src/determinants/determinants_bitmasks.irp.f
2019-01-25 11:39:31 +01:00

61 lines
1.6 KiB
Fortran

use bitmasks
integer, parameter :: hole_ = 1
integer, parameter :: particle_ = 2
integer, parameter :: hole2_ = 3
integer, parameter :: particle2_= 4
BEGIN_PROVIDER [ integer, N_single_exc_bitmasks ]
implicit none
BEGIN_DOC
! Number of single excitation bitmasks
END_DOC
N_single_exc_bitmasks = 1
!TODO : Read from input!
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), single_exc_bitmask, (N_int, 2, N_single_exc_bitmasks) ]
implicit none
BEGIN_DOC
! single_exc_bitmask(:,1,i) is the bitmask for holes
!
! single_exc_bitmask(:,2,i) is the bitmask for particles
!
! for a given couple of hole/particle excitations i.
END_DOC
single_exc_bitmask(:,hole_,1) = HF_bitmask(:,1)
single_exc_bitmask(:,particle_,1) = not(HF_bitmask(:,2))
END_PROVIDER
BEGIN_PROVIDER [ integer, N_double_exc_bitmasks ]
implicit none
BEGIN_DOC
! Number of double excitation bitmasks
END_DOC
N_double_exc_bitmasks = 1
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), double_exc_bitmask, (N_int, 4, N_double_exc_bitmasks) ]
implicit none
BEGIN_DOC
! double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1
!
! double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1
!
! double_exc_bitmask(:,3,i) is the bitmask for holes of excitation 2
!
! double_exc_bitmask(:,4,i) is the bitmask for particles of excitation 2
!
! for a given couple of hole/particle excitations i.
END_DOC
double_exc_bitmask(:,hole_,1) = HF_bitmask(:,1)
double_exc_bitmask(:,particle_,1) = not(HF_bitmask(:,2))
double_exc_bitmask(:,hole2_,1) = HF_bitmask(:,1)
double_exc_bitmask(:,particle2_,1) = not(HF_bitmask(:,2))
END_PROVIDER