calculates the probability of drawing a given double excitation parametrised by the excitation matrix ex
GAS_PCHB_DoublesSpinOrbFastWeightedExcGenerator_t
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
class(GAS_PCHB_DoublesSpinOrbFastWeightedExcGenerator_t), | intent(inout) | :: | this | |||
integer, | intent(in) | :: | nI(nel) | |||
integer(kind=n_int), | intent(in) | :: | ilutI(0:NIfTot) | |||
integer, | intent(in) | :: | ex(2,maxExcit) |
excitation matrix |
||
integer, | intent(in) | :: | ic |
excitation matrix |
||
integer, | intent(in) | :: | ClassCount2(ScratchSize) | |||
integer, | intent(in) | :: | ClassCountUnocc2(ScratchSize) |
real(dp) function GAS_doubles_PCHB_spinorb_get_pgen(this, nI, ilutI, ex, ic, ClassCount2, ClassCountUnocc2) result(pgen)
!! calculates the probability of drawing a given double excitation
!! parametrised by the excitation matrix ex
class(GAS_PCHB_DoublesSpinOrbFastWeightedExcGenerator_t), intent(inout) :: this
integer, intent(in) :: nI(nel)
integer(n_int), intent(in) :: ilutI(0:NIfTot)
integer, intent(in) :: ex(2, maxExcit), ic
!! excitation matrix
integer, intent(in) :: ClassCount2(ScratchSize), ClassCountUnocc2(ScratchSize)
integer :: i_sg, IJ, AB
character(*), parameter :: this_routine = 'GAS_doubles_PCHB_spinorb_get_pgen'
#ifdef WARNING_WORKAROUND_
associate(ilutI => ilutI); end associate
associate(ClassCount2 => ClassCount2); end associate
associate(ClassCountUnocc2 => ClassCountUnocc2); end associate
#endif
#ifdef DEBUG_
block
use util_mod, only: stop_all
use constants, only: stderr
if (.not. (ic == 2)) then
write(stderr, *) ""
write(stderr, *) "Assertion ic == 2"
write(stderr, *) "failed in /scratch/jenkins/jobs/existing_branch_doc/workspace/build_config/gfortran-doc/src/gasci_pch&
&b_doubles_spinorb_fastweighted.fpp:259"
call stop_all (this_routine, "Assert fail: ic == 2")
end if
end block
#endif
IJ = fuseIndex(ex(1, 1), ex(1, 2))
AB = fuseIndex(ex(2, 1), ex(2, 2))
i_sg = this%indexer%idx_nI(nI)
pgen = this%particle_selector%get_pgen(nI, i_sg, ex(1, 1), ex(1, 2))
pgen = pgen * this%AB_sampler%get_prob(IJ, i_sg, AB)
end function GAS_doubles_PCHB_spinorb_get_pgen