From 875abede88d668ea0527b871f4dba549fc4da574 Mon Sep 17 00:00:00 2001 From: Ravindra Shinde Date: Thu, 25 Feb 2021 15:45:19 +0100 Subject: [PATCH] trial output --- src/trial_output | 95 ++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 95 insertions(+) create mode 100644 src/trial_output diff --git a/src/trial_output b/src/trial_output new file mode 100644 index 0000000..bf6a7f1 --- /dev/null +++ b/src/trial_output @@ -0,0 +1,95 @@ +Title of the calculation :: +A Sample QMC input file parsed by libfdf interfaced to CHAMP +pool directory location :: +./pool +filename pseuodpotential :: +BFD +filename basis :: +BFD-T-normf0 +filename determinants :: + +filename orbitals :: + +filename jastrow :: + +filename jastrow derivatives :: + + optimize_wavefunction = T + optimize_ci = F + optimize_jastrow = T + optimize_orbitals = T + + ------------------------------------------------------ +NCore = 0 +Next Orb = 280 +no_active = 0 +nblk max = 0 +nopt_iter = 2 +sr_tau: 0.02500000 +sr_eps: 0.00100000 +sr_adiag: 0.01000000 +energy_tol: 0.00001000 + Optimization method sr_n + multiple_adiag: F +Debug: T + analytic laplacian from global.fdf pointer explained 1 + nspin1 from global.fdf 1 + nspin2 from global.fdf 1 + ifock from global.fdf 1 +DMC tau = 0.04000000 +Energy CutOff in eV -408.17443624 + + ------------------------------------------------------ + + ------------------------------------------------------ + beginning of external file coordinates block + Number of atoms = 24 + Coordinates from Molecule block: External file + N 1.580800 0.702700 -0.227900 + C 1.706200 -0.737400 -0.212600 + N 0.534000 -1.567100 -0.350300 + C 0.323100 1.360000 0.027400 + C -0.812300 0.455300 0.081700 + C -0.696700 -0.932200 -0.066200 + N -2.188600 0.699000 0.278300 + C -2.851200 -0.520500 0.253200 + N -1.953700 -1.518800 0.042600 + C 0.656800 -3.027400 -0.167500 + O 2.813600 -1.255800 -0.169300 + O 0.284900 2.574400 0.159100 + C -2.809600 2.003100 0.503200 + C 2.830100 1.500400 -0.196800 + H -3.927100 -0.678700 0.376200 + H 1.482300 -3.404600 -0.786500 + H -0.270800 -3.520400 -0.486800 + H 0.856700 -3.299000 0.878800 + H -2.412300 2.747800 -0.201700 + H -2.604200 2.362100 1.522100 + H -3.897300 1.934400 0.369500 + H 3.595900 1.033300 -0.831400 + H 3.224900 1.579100 0.825500 + H 2.643100 2.513000 -0.579300 + + ------------------------------------------------------ + ------------------------------------------------------ + + ------------------------------------------------------ + Determinants Block + ------------------------------------------------------ + Beginning of external file determinant block + printing label + determinants + + + + pline obtained T +write after read1 22 11 +write after read2 500 1 + 0.94725806 -0.09274559 -0.05238276 -0.05238264 -0.04867531 -0.04162750 -0.04054186 -0.04017050 -0.04017045 -0.02963522 -0.02749165 -0.02351945 0.02056895 0.02056894 -0.01996166 0.01987062 0.01987060 0.01869081 0.01869081 0.01732810 0.01732809 -0.01708331 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