From 7e633ed6da7653c533968ee31826c52b593083da Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Mon, 22 Apr 2024 15:35:15 +0200 Subject: [PATCH] CAP integrals --- int/CAP.dat | 16 ++++++++++++++++ mol/H2.xyz | 4 ++-- src/HF/cRHF.f90 | 3 +-- 3 files changed, 19 insertions(+), 4 deletions(-) create mode 100644 int/CAP.dat diff --git a/int/CAP.dat b/int/CAP.dat new file mode 100644 index 0000000..e8a0eda --- /dev/null +++ b/int/CAP.dat @@ -0,0 +1,16 @@ + 1 1 9.1642021581097924E-03 6.2961947849362709E-02 9.1642021581097941E-03 + 1 2 2.9798815568270971E-02 1.0031339688416364E-01 2.9798815568270971E-02 + 1 3 4.8078353659559226E-03 5.1255302523161485E-03 4.8078353659559234E-03 + 1 4 2.3003539814844435E-02 4.1290024754715535E-02 2.3003539814844435E-02 + 2 1 2.9798815568270971E-02 1.0031339688416364E-01 2.9798815568270971E-02 + 2 2 3.5629639141443131E-01 5.7428563627799001E-01 3.5629639141443131E-01 + 2 3 2.3003539814844435E-02 4.1290024754715576E-02 2.3003539814844435E-02 + 2 4 3.0301481386007040E-01 3.0301481386007040E-01 3.0301481386007040E-01 + 3 1 4.8078353659559226E-03 5.1255302523161485E-03 4.8078353659559234E-03 + 3 2 2.3003539814844435E-02 4.1290024754715576E-02 2.3003539814844435E-02 + 3 3 9.1642021581097924E-03 6.2961947849362682E-02 9.1642021581097941E-03 + 3 4 2.9798815568270971E-02 1.0031339688416376E-01 2.9798815568270971E-02 + 4 1 2.3003539814844435E-02 4.1290024754715535E-02 2.3003539814844435E-02 + 4 2 3.0301481386007040E-01 3.0301481386007040E-01 3.0301481386007040E-01 + 4 3 2.9798815568270971E-02 1.0031339688416376E-01 2.9798815568270971E-02 + 4 4 3.5629639141443131E-01 5.7428563627799034E-01 3.5629639141443131E-01 diff --git a/mol/H2.xyz b/mol/H2.xyz index f84359f..8c244ab 100644 --- a/mol/H2.xyz +++ b/mol/H2.xyz @@ -1,4 +1,4 @@ 2 -H 0.0000 0.0000 0.0000 -H 0.0000 0.0000 0.7430 +H 0.0000 0.0000 -0.37500000 +H 0.0000 0.0000 0.37500000 diff --git a/src/HF/cRHF.f90 b/src/HF/cRHF.f90 index 578b840..3eecd1d 100644 --- a/src/HF/cRHF.f90 +++ b/src/HF/cRHF.f90 @@ -53,8 +53,7 @@ subroutine cRHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,r double precision,allocatable :: F(:,:) double precision,allocatable :: Fp(:,:) - complex,allocatable :: W(:,:) - complex, + complex*16,allocatable :: W(:,:) ! Output variables