From b69b89d558b12252a001d16aca5ac0d47227f4db Mon Sep 17 00:00:00 2001
From: Ravindra Shinde <neelravi@gmail.com>
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 -0.01451315 -0.01451313 -0.01449617 -0.01449617 -0.01447797 -0.01447797 0.01444820 0.01444820 -0.01432943 -0.01384231 -0.01384231 -0.01326264 -0.01326263 -0.01311998 -0.01284916 -0.01284916 0.01258625 0.01258624 -0.01223146 -0.01223146 0.01221376 0.01221373 0.01220310 0.01220309 0.01209034 0.01209033 -0.01192744 -0.01192744 0.01185447 -0.01182557 -0.01182557 0.01082424 0.01082424 0.01072964 0.01072963 0.01071693 0.01071690 -0.01067063 -0.01067063 -0.01062319 -0.01014574 -0.01010592 -0.01010592 -0.01003458 -0.01003457 -0.01002149 -0.01002148 0.01000635 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total number of electrons 22
number of alpha electrons 11
number of beta electrons 11
-number of integers: 2 integers
- list: 1919251557 1634625901 544437358 540028981 774900273 842478649 925906997 774909216 926038320 959788340 774909216
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+ Determinant File read successfully
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