diff --git a/config/ifort.cfg b/config/ifort.cfg index 4240b063..843e887b 100644 --- a/config/ifort.cfg +++ b/config/ifort.cfg @@ -7,7 +7,7 @@ # [COMMON] FC : ifort -LAPACK_LIB : -mkl=sequential +LAPACK_LIB : -mkl=parallel IRPF90 : irpf90 IRPF90_FLAGS : --ninja --align=32 diff --git a/src/Bitmask/bitmask_cas_routines.irp.f b/src/Bitmask/bitmask_cas_routines.irp.f index 6682700f..87a02d10 100644 --- a/src/Bitmask/bitmask_cas_routines.irp.f +++ b/src/Bitmask/bitmask_cas_routines.irp.f @@ -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 diff --git a/src/Determinants/occ_pattern.irp.f b/src/Determinants/occ_pattern.irp.f index c5ed0fa9..b0f65d15 100644 --- a/src/Determinants/occ_pattern.irp.f +++ b/src/Determinants/occ_pattern.irp.f @@ -244,7 +244,6 @@ end END_PROVIDER subroutine make_s2_eigenfunction - return implicit none integer :: i,j,k integer :: smax, s