Fixes Player Class Implementation

2022-06-01 20:03:58 -03:00
parent 44cb4268ef
commit e54b3e55fa
10 changed files with 94 additions and 145 deletions
--- a/control.yml.exemple
+++ b/control.yml.exemple
@@ -0,0 +1,23 @@
+diceplayer:
+    maxcyc: 3
+    opt: no
+    nprocs: 4
+    qmprog: 'g16'
+    lps: no
+    ghosts: no
+    altsteps: 20000
+
+dice:
+    ncores: 3
+    nmol: [1, 50]
+    dens: 0.75
+    nstep: [2000, 3000]
+    isave: 1000
+    ljname: 'phb.ljc'
+    outname: 'phb'
+    randominit: 'always'
+
+gaussian:
+    qmprog: 'g16'
+    level: 'MP2/aug-cc-pVDZ'
+    keywords: 'freq'