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added comments for s2

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This commit is contained in:
Kevin Gasperich 2020-08-07 19:12:44 -05:00
parent c290454b10
commit 9f1f8c1c93
1 changed files with 2 additions and 1 deletions
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src/determinants/s2.irp.f
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@ -7,6 +7,7 @@ double precision function diag_S_mat_elem(key_i,Nint)
integer(bit_kind), intent(in) :: key_i(Nint,2) integer(bit_kind), intent(in) :: key_i(Nint,2)
BEGIN_DOC BEGIN_DOC
! Returns <i|S^2|i> ! Returns <i|S^2|i>
! returns <i|S_+ S_-|i> = <i|S^2|i> - S_z*(S_z-1)
END_DOC END_DOC
integer :: nup, i integer :: nup, i
integer(bit_kind) :: xorvec(N_int_max) integer(bit_kind) :: xorvec(N_int_max)
@ -33,7 +34,7 @@ subroutine get_s2(key_i,key_j,Nint,s2)
implicit none implicit none
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
! Returns $\langle S^2 \rangle - S_z^2 S_z$ ! Returns $\langle S^2 \rangle - (S_z^2-S_z)$
END_DOC END_DOC
integer, intent(in) :: Nint integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2) integer(bit_kind), intent(in) :: key_i(Nint,2)