From bfe2f78b66cc6d4974ee864014e6080c4e423f21 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Wed, 8 May 2019 09:10:46 +0200 Subject: [PATCH] add lib directory --- input/basis | 60 ++++++++++++++++++++++++--------------------- input/methods | 10 ++++---- input/molecule | 4 +-- src/QuAcK/QuAcK.f90 | 2 +- 4 files changed, 40 insertions(+), 36 deletions(-) diff --git a/input/basis b/input/basis index e220e53..9c24319 100644 --- a/input/basis +++ b/input/basis @@ -1,29 +1,33 @@ -1 6 -S 8 1.00 - 2940.0000000 0.0006800 - 441.2000000 0.0052360 - 100.5000000 0.0266060 - 28.4300000 0.0999930 - 9.1690000 0.2697020 - 3.1960000 0.4514690 - 1.1590000 0.2950740 - 0.1811000 0.0125870 -S 8 1.00 - 2940.0000000 -0.0001230 - 441.2000000 -0.0009660 - 100.5000000 -0.0048310 - 28.4300000 -0.0193140 - 9.1690000 -0.0532800 - 3.1960000 -0.1207230 - 1.1590000 -0.1334350 - 0.1811000 0.5307670 +1 16 S 1 1.00 - 0.0589000 1.0000000 -P 3 1.00 - 3.6190000 0.0291110 - 0.7110000 0.1693650 - 0.1951000 0.5134580 -P 1 1.00 - 0.0601800 1.0000000 -D 1 1.00 - 0.2380000 1.0000000 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 +S 1 1.00 + 1.0000000 1.0000000 diff --git a/input/methods b/input/methods index d84e3d1..ca18179 100644 --- a/input/methods +++ b/input/methods @@ -1,14 +1,14 @@ # RHF UHF MOM - T F T + T F F # MP2 MP3 MP2-F12 - F F F + T F F # CCD CCSD CCSD(T) F F F # CIS TDHF ADC - F F F + T T F # GF2 GF3 - F F + T F # G0W0 evGW qsGW - F F F + T T F # MCMP2 F diff --git a/input/molecule b/input/molecule index 6a6f6d1..41e84ba 100644 --- a/input/molecule +++ b/input/molecule @@ -1,4 +1,4 @@ # nAt nEla nElb nCore nRyd - 1 2 2 0 0 + 1 1 1 0 0 # Znuc x y z - Be 0.0 0.0 0.0 + X 0.0 0.0 0.0 diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90 index 3bfdb7d..310f82c 100644 --- a/src/QuAcK/QuAcK.f90 +++ b/src/QuAcK/QuAcK.f90 @@ -90,7 +90,7 @@ program QuAcK ! Spherium calculation? - doSph = .false. + doSph = .true. call cpu_time(start_QuAcK)