From 4a5806a6420c9639d53aede3438eeec3412911d8 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 26 Aug 2019 23:12:31 +0200 Subject: [PATCH] Comments --- src/bitmask/bitmask_cas_routines.irp.f | 41 +++++++++++++++----------- 1 file changed, 24 insertions(+), 17 deletions(-) diff --git a/src/bitmask/bitmask_cas_routines.irp.f b/src/bitmask/bitmask_cas_routines.irp.f index 568005b3..c0c8cd11 100644 --- a/src/bitmask/bitmask_cas_routines.irp.f +++ b/src/bitmask/bitmask_cas_routines.irp.f @@ -2,6 +2,29 @@ use bitmasks integer function number_of_holes(key_in) BEGIN_DOC ! Function that returns the number of holes in the inact space + ! +! popcnt( +! xor( +! iand( +! reunion_of_core_inact_bitmask(1,1), +! xor( +! key_in(1,1), +! iand( +! key_in(1,1), +! cas_bitmask(1,1,1)) +! ) +! ), +! reunion_of_core_inact_bitmask(1,1)) ) +! +! (key_in && cas_bitmask) +! +---------------------+ +! electrons in cas xor key_in +! +---------------------------------+ +! electrons outside of cas && reunion_of_core_inact_bitmask +! +------------------------------------------------------------------+ +! electrons in the core/inact space xor reunion_of_core_inact_bitmask +! +---------------------------------------------------------------------------------+ +! holes END_DOC implicit none integer(bit_kind), intent(in) :: key_in(N_int,2) @@ -78,22 +101,6 @@ integer function number_of_holes(key_in) + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) )& + popcnt( xor( iand(reunion_of_core_inact_bitmask(7,1), xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1)))), reunion_of_core_inact_bitmask(7,1)) )& + popcnt( xor( iand(reunion_of_core_inact_bitmask(7,2), xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1)))), reunion_of_core_inact_bitmask(7,2)) ) - else if(N_int == 8)then - number_of_holes = number_of_holes & - + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )& - + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )& - + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )& - + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )& - + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )& - + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )& - + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )& - + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )& - + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) )& - + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) )& - + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) )& - + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) )& - + popcnt( xor( iand(reunion_of_core_inact_bitmask(8,1), xor(key_in(8,1),iand(key_in(8,1),cas_bitmask(8,1,1)))), reunion_of_core_inact_bitmask(8,1)) )& - + popcnt( xor( iand(reunion_of_core_inact_bitmask(8,2), xor(key_in(8,2),iand(key_in(8,2),cas_bitmask(8,2,1)))), reunion_of_core_inact_bitmask(8,2)) ) else do i = 1, N_int number_of_holes = number_of_holes & @@ -108,7 +115,7 @@ integer function number_of_holes(key_in) ) & ) & ), reunion_of_core_inact_bitmask(i,1)) ) & - + popcnt( xor( iand(reunion_of_core_inact_bitmask(i,1), xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,1,1)))), reunion_of_core_inact_bitmask(i,1)) ) + + popcnt( xor( iand(reunion_of_core_inact_bitmask(i,2), xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1)))), reunion_of_core_inact_bitmask(i,2)) ) enddo endif end