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Code Issues Releases Wiki Activity

Corrected libint bug

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This commit is contained in:
Anthony Scemama 2016-04-06 21:23:26 +02:00
parent 177bcb0854
commit b4b8a01be3
2 changed files with 3 additions and 5 deletions
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6
ocaml/Basis.ml
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@ -60,10 +60,8 @@ let to_string_gamess =
to_string_general ~fmt:Gto.Gamess ~atom_sep:"" to_string_general ~fmt:Gto.Gamess ~atom_sep:""
let to_string_gaussian b = let to_string_gaussian b =
String.concat ~sep:"\n" [ "****" ; String.concat ~sep:"\n"
to_string_general ~fmt:Gto.Gaussian ~atom_sep:"****" b ; [ to_string_general ~fmt:Gto.Gaussian ~atom_sep:"****" b ; "****" ]
"****"
]
let to_string ?(fmt=Gto.Gamess) = let to_string ?(fmt=Gto.Gamess) =
match fmt with match fmt with

2
plugins/Hartree_Fock/debug_libint.irp.f
View File

@ -87,6 +87,7 @@
ref = ao_bielec_integral(bf1,bf2,bf3,bf4) ref = ao_bielec_integral(bf1,bf2,bf3,bf4)
if ( (ABS(ABS(ref) - ABS(libint)) >= 1.e-6) ) THEN
print*, bf1,bf2,bf3,bf4 print*, bf1,bf2,bf3,bf4
print*,"r", ref print*,"r", ref
print*,"l", libint print*,"l", libint
@ -94,7 +95,6 @@
print*,"l/r", libint/ref print*,"l/r", libint/ref
print*,"n", norm print*,"n", norm
if ( (ABS(ABS(ref) - ABS(libint)) >= 1.e-6) ) THEN
call exit(1) call exit(1)
end if end if