From 153fe069aabf07f4e041b331fbd6212c5afa3bb2 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Sat, 21 Sep 2019 08:53:29 +0200 Subject: [PATCH] qsGW fix bug --- examples/molecule.LiH | 8 +++--- input/basis | 62 ++++++++++++++++++++++++++----------------- input/methods | 2 +- input/molecule | 6 ++--- input/options | 4 +-- input/weight | 62 ++++++++++++++++++++++++++----------------- 6 files changed, 84 insertions(+), 60 deletions(-) diff --git a/examples/molecule.LiH b/examples/molecule.LiH index 16c7c93..f276bf5 100644 --- a/examples/molecule.LiH +++ b/examples/molecule.LiH @@ -1,5 +1,5 @@ -# nAt nEl nCore nRyd - 2 4 0 0 +# nAt nEla nElb nCore nRyd + 2 2 2 0 0 # Znuc x y z - 3. 0. 0. 0.000 - 1. 0. 0. 3.015 + Li 0. 0. 0.000 + H 0. 0. 3.015 diff --git a/input/basis b/input/basis index b246175..c26740e 100644 --- a/input/basis +++ b/input/basis @@ -1,26 +1,38 @@ -1 3 +1 6 +S 8 1.00 + 1469.0000000 0.0007660 + 220.5000000 0.0058920 + 50.2600000 0.0296710 + 14.2400000 0.1091800 + 4.5810000 0.2827890 + 1.5800000 0.4531230 + 0.5640000 0.2747740 + 0.0734500 0.0097510 +S 8 1.00 + 1469.0000000 -0.0001200 + 220.5000000 -0.0009230 + 50.2600000 -0.0046890 + 14.2400000 -0.0176820 + 4.5810000 -0.0489020 + 1.5800000 -0.0960090 + 0.5640000 -0.1363800 + 0.0734500 0.5751020 +S 1 1.00 + 0.0280500 1.0000000 +P 3 1.00 + 1.5340000 0.0227840 + 0.2749000 0.1391070 + 0.0736200 0.5003750 +P 1 1.00 + 0.0240300 1.0000000 +D 1 1.00 + 0.1239000 1.0000000 +2 3 S 3 1.00 - 0.9910616896D+02 0.1543289673D+00 - 0.1805231239D+02 0.5353281423D+00 - 0.4885660238D+01 0.4446345422D+00 -S 3 1.00 - 0.3780455879D+01 -0.9996722919D-01 - 0.8784966449D+00 0.3995128261D+00 - 0.2857143744D+00 0.7001154689D+00 -P 3 1.00 - 0.3780455879D+01 0.1559162750D+00 - 0.8784966449D+00 0.6076837186D+00 - 0.2857143744D+00 0.3919573931D+00 -2 3 -S 3 1.00 - 0.9910616896D+02 0.1543289673D+00 - 0.1805231239D+02 0.5353281423D+00 - 0.4885660238D+01 0.4446345422D+00 -S 3 1.00 - 0.3780455879D+01 -0.9996722919D-01 - 0.8784966449D+00 0.3995128261D+00 - 0.2857143744D+00 0.7001154689D+00 -P 3 1.00 - 0.3780455879D+01 0.1559162750D+00 - 0.8784966449D+00 0.6076837186D+00 - 0.2857143744D+00 0.3919573931D+00 + 13.0100000 0.0196850 + 1.9620000 0.1379770 + 0.4446000 0.4781480 +S 1 1.00 + 0.1220000 1.0000000 +P 1 1.00 + 0.7270000 1.0000000 diff --git a/input/methods b/input/methods index 341e057..d324776 100644 --- a/input/methods +++ b/input/methods @@ -9,6 +9,6 @@ # GF2 GF3 F F # G0W0 evGW qsGW - T F F + T F T # MCMP2 F diff --git a/input/molecule b/input/molecule index ed08305..f276bf5 100644 --- a/input/molecule +++ b/input/molecule @@ -1,5 +1,5 @@ # nAt nEla nElb nCore nRyd - 2 7 7 0 0 + 2 2 2 0 0 # Znuc x y z - N 0. 0. 0. - N 0. 0. 2.7 + Li 0. 0. 0.000 + H 0. 0. 3.015 diff --git a/input/options b/input/options index 3a5193a..0373c08 100644 --- a/input/options +++ b/input/options @@ -1,5 +1,5 @@ # RHF: maxSCF thresh DIIS n_diis guess_type ortho_type - 64 0.0000001 T 2 2 1 + 64 0.0000001 T 2 1 1 # MP: # CC: maxSCF thresh DIIS n_diis @@ -9,6 +9,6 @@ # GF: maxSCF thresh DIIS n_diis renormalization 64 0.00001 T 10 3 # GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize - 64 0.00001 T 5 F F T F F F F + 128 0.00001 T 3 F F T F F F F # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/input/weight b/input/weight index b246175..c26740e 100644 --- a/input/weight +++ b/input/weight @@ -1,26 +1,38 @@ -1 3 +1 6 +S 8 1.00 + 1469.0000000 0.0007660 + 220.5000000 0.0058920 + 50.2600000 0.0296710 + 14.2400000 0.1091800 + 4.5810000 0.2827890 + 1.5800000 0.4531230 + 0.5640000 0.2747740 + 0.0734500 0.0097510 +S 8 1.00 + 1469.0000000 -0.0001200 + 220.5000000 -0.0009230 + 50.2600000 -0.0046890 + 14.2400000 -0.0176820 + 4.5810000 -0.0489020 + 1.5800000 -0.0960090 + 0.5640000 -0.1363800 + 0.0734500 0.5751020 +S 1 1.00 + 0.0280500 1.0000000 +P 3 1.00 + 1.5340000 0.0227840 + 0.2749000 0.1391070 + 0.0736200 0.5003750 +P 1 1.00 + 0.0240300 1.0000000 +D 1 1.00 + 0.1239000 1.0000000 +2 3 S 3 1.00 - 0.9910616896D+02 0.1543289673D+00 - 0.1805231239D+02 0.5353281423D+00 - 0.4885660238D+01 0.4446345422D+00 -S 3 1.00 - 0.3780455879D+01 -0.9996722919D-01 - 0.8784966449D+00 0.3995128261D+00 - 0.2857143744D+00 0.7001154689D+00 -P 3 1.00 - 0.3780455879D+01 0.1559162750D+00 - 0.8784966449D+00 0.6076837186D+00 - 0.2857143744D+00 0.3919573931D+00 -2 3 -S 3 1.00 - 0.9910616896D+02 0.1543289673D+00 - 0.1805231239D+02 0.5353281423D+00 - 0.4885660238D+01 0.4446345422D+00 -S 3 1.00 - 0.3780455879D+01 -0.9996722919D-01 - 0.8784966449D+00 0.3995128261D+00 - 0.2857143744D+00 0.7001154689D+00 -P 3 1.00 - 0.3780455879D+01 0.1559162750D+00 - 0.8784966449D+00 0.6076837186D+00 - 0.2857143744D+00 0.3919573931D+00 + 13.0100000 0.0196850 + 1.9620000 0.1379770 + 0.4446000 0.4781480 +S 1 1.00 + 0.1220000 1.0000000 +P 1 1.00 + 0.7270000 1.0000000