From b69b89d558b12252a001d16aca5ac0d47227f4db Mon Sep 17 00:00:00 2001 From: Ravindra Shinde Date: Fri, 5 Mar 2021 08:45:35 +0100 Subject: [PATCH] uploading trial_output for demonstration --- src/test-champ.out | 32 ++- src/trial_output | 543 ++++++++++++++++++++++++++++++++++++++++++--- 2 files changed, 548 insertions(+), 27 deletions(-) diff --git a/src/test-champ.out b/src/test-champ.out index 5cc3277..48341c0 100644 --- a/src/test-champ.out +++ b/src/test-champ.out @@ -1,6 +1,6 @@ title A Sample QMC input file parsed by libfdf interfaced to CHAMP pool ./pool -molecule caffein.xyz +molecule caffeine.xyz pseudopot default.psp # default value basis BFD-T-normf0.bas determinants TZ_1M_500.det @@ -32,3 +32,33 @@ etrial -408.1744362 eV # above item originally: etrial -15.00000000 Ha excess_charge 0 # default value multiplicity 1 # default value +%block molecule +%block molecule + 24 + molecule 1,3,7-Trimethylpurine-2,6-dione + N 1.5808 0.7027 -0.2279 + C 1.7062 -0.7374 -0.2126 + N 0.5340 -1.5671 -0.3503 + C 0.3231 1.3600 0.0274 + C -0.8123 0.4553 0.0817 + C -0.6967 -0.9322 -0.0662 + N -2.1886 0.6990 0.2783 + C -2.8512 -0.5205 0.2532 + N -1.9537 -1.5188 0.0426 + C 0.6568 -3.0274 -0.1675 + O 2.8136 -1.2558 -0.1693 + O 0.2849 2.5744 0.1591 + C -2.8096 2.0031 0.5032 + C 2.8301 1.5004 -0.1968 + H -3.9271 -0.6787 0.3762 + H 1.4823 -3.4046 -0.7865 + H -0.2708 -3.5204 -0.4868 + H 0.8567 -3.2990 0.8788 + H -2.4123 2.7478 -0.2017 + H -2.6042 2.3621 1.5221 + H -3.8973 1.9344 0.3695 + H 3.5959 1.0333 -0.8314 + H 3.2249 1.5791 0.8255 + H 2.6431 2.5130 -0.5793 +%endblock molecule +#:defined? determinants T diff --git a/src/trial_output b/src/trial_output index bf6a7f1..99fd765 100644 --- a/src/trial_output +++ b/src/trial_output @@ -1,19 +1,13 @@ 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 :: - +pool directory location :: ./pool +filename molecule :: caffeine.xyz +filename pseuodpotential :: default.psp +filename basis :: BFD-T-normf0.bas +filename determinants :: TZ_1M_500.det +filename orbitals :: default.orb +filename jastrow :: default.jas +filename jastrow derivatives :: default.jasder optimize_wavefunction = T optimize_ci = F optimize_jastrow = T @@ -40,11 +34,16 @@ DMC tau = 0.04000000 Energy CutOff in eV -408.17443624 ------------------------------------------------------ +Excess charges = 0 +multiplicity = 1 + + ------------------------------------------------------ + Coordinates from Molecule load construct: ------------------------------------------------------ beginning of external file coordinates block Number of atoms = 24 - Coordinates from Molecule block: External file + Coordinates from Molecule block: N 1.580800 0.702700 -0.227900 C 1.706200 -0.737400 -0.212600 N 0.534000 -1.567100 -0.350300 @@ -73,23 +72,515 @@ Energy CutOff in eV -408.17443624 ------------------------------------------------------ ------------------------------------------------------ + ------------------------------------------------------ ------------------------------------------------------ Determinants Block ------------------------------------------------------ - Beginning of external file determinant block - printing label - determinants - - - - pline obtained T -write after read1 22 11 -write after read2 500 1 + Reading the determinants block from an external file 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 -0.01708331 -0.01672443 -0.01672443 0.01667840 0.01667839 -0.01582776 -0.01582776 0.01558747 0.01558745 -0.01526014 -0.01526012 -0.01524071 -0.01524071 0.01483022 0.01483020 -0.01461741 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