mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 12:56:14 +01:00
Corrected libint bug
This commit is contained in:
parent
177bcb0854
commit
b4b8a01be3
@ -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
|
||||||
|
@ -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
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user