calculates the probability of drawing a given double excitation parametrised by the excitation matrix ex
PropVec_PCHB_DoublesSpinOrbFastWeightExcGen_t
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(PropVec_PCHB_DoublesSpinOrbFastWeightExcGen_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 PropVec_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(PropVec_PCHB_DoublesSpinOrbFastWeightExcGen_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 = 'PropVec_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 /home/cicdadmin/fkfest-gh-runners/altest-runner-7/_work/NECI_autoforward/NECI_autoforward/s& &rc/property_vector_constraint/property_vector_pchb_doubles_spinorb_fastweighted.fpp:256" call stop_all (this_routine, "Assert fail: ic == 2") end if end block #endif IJ = fuse_symm_idx(ex(1, 1), ex(1, 2)) AB = fuse_symm_idx(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 PropVec_doubles_PCHB_spinorb_get_pgen