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bug in H_apply

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This commit is contained in:
Yann Garniron 2015-12-17 23:32:30 +01:00
parent 27748e81d5
commit 9ae198d845
2 changed files with 6 additions and 6 deletions
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4
config/gfortran.cfg
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@ -10,7 +10,7 @@
# #
# #
[COMMON] [COMMON]
FC : gfortran -g -ffree-line-length-none -I . -static-libgcc FC : gfortran -mavx -g -ffree-line-length-none -I . -static-libgcc
LAPACK_LIB : -llapack -lblas LAPACK_LIB : -llapack -lblas
IRPF90 : irpf90 IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 IRPF90_FLAGS : --ninja --align=32
@ -22,7 +22,7 @@ IRPF90_FLAGS : --ninja --align=32
# 0 : Deactivate # 0 : Deactivate
# #
[OPTION] [OPTION]
MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 1 ; Enable cache_compile.py CACHE : 1 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags OPENMP : 1 ; Append OpenMP flags

8
src/Determinants/H_apply.template.f
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@ -108,13 +108,13 @@ subroutine $subroutine_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2,
p1_mask(:,:) = 0_bit_kind p1_mask(:,:) = 0_bit_kind
p2_mask(:,:) = 0_bit_kind p2_mask(:,:) = 0_bit_kind
p1_mask(ishft(fh1,-bit_kind_shift) + 1, fs1) = ishft(1,iand(fh1-1,bit_kind_size-1)) p1_mask(ishft(fh1-1,-bit_kind_shift) + 1, fs1) = ishft(1_8,iand(fh1-1,bit_kind_size-1))
p2_mask(ishft(fh2,-bit_kind_shift) + 1, fs2) = ishft(1,iand(fh2-1,bit_kind_size-1)) p2_mask(ishft(fh2-1,-bit_kind_shift) + 1, fs2) = ishft(1_8,iand(fh2-1,bit_kind_size-1))
key_mask(:,:) = key_in(:,:) key_mask(:,:) = key_in(:,:)
key_mask(ishft(fh1,-bit_kind_shift) + 1, fs1) -= ishft(1,iand(fh1-1,bit_kind_size-1)) key_mask(ishft(fh1-1,-bit_kind_shift) + 1, fs1) -= ishft(1_8,iand(fh1-1,bit_kind_size-1))
key_mask(ishft(fh2,-bit_kind_shift) + 1, fs2) -= ishft(1,iand(fh2-1,bit_kind_size-1)) key_mask(ishft(fh2-1,-bit_kind_shift) + 1, fs2) -= ishft(1_8,iand(fh2-1,bit_kind_size-1))
call $subroutine_diexcOrg(key_in, key_mask, p1_mask, particl_1, p2_mask, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters ) call $subroutine_diexcOrg(key_in, key_mask, p1_mask, particl_1, p2_mask, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters )
end subroutine end subroutine