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This commit is contained in:
Anthony Scemama 2017-10-30 12:26:23 +01:00
parent 301b459f1b
commit c179484238
3 changed files with 1 additions and 14 deletions
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2
config/ifort.cfg
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@ -7,7 +7,7 @@
#
[COMMON]
FC : ifort
LAPACK_LIB : -mkl=sequential
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32

12
src/Bitmask/bitmask_cas_routines.irp.f
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@ -13,22 +13,11 @@ integer function number_of_holes(key_in)
+ 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)) )
else if(N_int == 2)then
integer(bit_kind) :: det_tmp(N_int,2)
! det_tmp(:,:) = 0_bit_kind
! det_tmp(1,1) = 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)
! det_tmp(1,2) = reunion_of_core_inact_bitmask(1,1)
!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(1,1)
! call debug_det(key_in,N_int)
! call debug_det(inact_bitmask, N_int)
! call debug_det(core_bitmask, N_int)
! call debug_det(det_tmp, N_int)
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)) )
! print*, number_of_holes
! pause
else if(N_int == 3)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)) )&
@ -523,7 +512,6 @@ logical function is_a_1p(key_in)
integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: number_of_particles, number_of_holes
is_a_1p = .False.
print*,number_of_holes(key_in), number_of_particles(key_in)
if(number_of_holes(key_in).eq.0 .and. number_of_particles(key_in).eq.1)then
is_a_1p = .True.
endif

1
src/Determinants/occ_pattern.irp.f
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@ -244,7 +244,6 @@ end
END_PROVIDER
subroutine make_s2_eigenfunction
return
implicit none
integer :: i,j,k
integer :: smax, s