HideyoshiNakazone/DicePlayer
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Dice Player Translation, Initial work on Dice Processes

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This commit adds the functions responsible for creating Dice inputs and calling dice it self, the original functions were removed from the Dice.py file and added to SetGlobals' Internal and Dice classes

Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
This commit is contained in:
Vitor Hideyoshi
2021-11-05 16:06:31 +00:00
parent f5e4c7ba1f
commit 0d877e3dce
24 changed files with 700 additions and 3382 deletions
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51
run.log.backup
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@@ -2,10 +2,10 @@
############# Welcome to DICEPLAYER version 1.0 #############
##########################################################################################
Your python version is 3.8.12 (default, Oct 7 2021, 05:40:48)
[GCC 11.1.0]
Your python version is 3.6.9 (default, Jan 26 2021, 15:33:00)
[GCC 8.4.0]
Program started on Sunday, 24 Oct 2021 at 00:44:02
Program started on Friday, 05 Nov 2021 at 04:35:58
Environment variables:
OMP_STACKSIZE = Not set
@@ -21,9 +21,9 @@ ghosts = no
lps = no
maxcyc = 3
maxstep = 0.3
nprocs = 2
nprocs = 4
opt = no
qmprog = g09
qmprog = g16
readhessian = no
switchcyc = 3
tol_factor = 1.2
@@ -35,9 +35,10 @@ vdwforces = no
combrule = *
dens = 0.75
init = yes
isave = 1000
ljname = phb.pot
ncores = 1
ncores = 3
nmol = 1 100
nstep = 40000 60000 50000
outname = phb
@@ -45,6 +46,7 @@ press = 1.0
progname = dice
temp = 300.0
title = Diceplayer run
upbuf = 360
------------------------------------------------------------------------------------------
GAUSSIAN variables being used in this run:
@@ -53,9 +55,15 @@ title = Diceplayer run
chgmult = 0 1
level = MP2/aug-cc-pVTZ
pop = chelpg
qmprog = g09
qmprog = g16
==========================================================================================
Program dice found at /usr/local/bin/dice
Program g16 found at /usr/local/g16/g16
Program formchk found at /usr/local/g16/formchk
==========================================================================================
Potential parameters from file phb.pot:
------------------------------------------------------------------------------------------
@@ -123,7 +131,7 @@ Lbl AN X Y Z Charge Epsilon Sigma Mass
==========================================================================================
Molecule type 1:
Molecule type 1 - PHENOL:
Center of mass = ( -0.0000 , 0.0000 , 0.0000 )
Moments of inertia = 3.144054E+02 2.801666E+03 3.027366E+03
@@ -138,18 +146,18 @@ Molecule type 1:
Translating and rotating molecule to standard orientation... Done
New values:
Center of mass = ( -0.0000 , 0.0000 , 0.0000 )
Center of mass = ( -0.0000 , -0.0000 , -0.0000 )
Moments of inertia = 3.144054E+02 2.801666E+03 3.027366E+03
Major principal axis = ( 1.000000 , 0.000000 , 0.000000 )
Inter principal axis = ( -0.000000 , 1.000000 , -0.000000 )
Minor principal axis = ( -0.000000 , 0.000000 , 1.000000 )
Minor principal axis = ( 0.000000 , 0.000000 , 1.000000 )
Characteristic lengths = ( 11.97 , 5.27 , 2.99 )
Total mass = 226.28 au
Total charge = -0.0000 e
Dipole moment = ( 9.8432 , 0.6168 , 0.8120 ) Total = 9.8959 Debye
Molecule type 2:
Molecule type 2 - PLACEHOLDER:
Center of mass = ( 1.6067 , -1.0929 , 0.0026 )
Moments of inertia = 1.205279E+02 2.859254E+02 4.033761E+02
@@ -164,14 +172,21 @@ Molecule type 2:
Translating and rotating molecule to standard orientation... Done
New values:
Center of mass = ( 1.6067 , -1.0929 , 0.0026 )
Moments of inertia = 1.561638E+02 6.739391E+02 8.270247E+02
Major principal axis = ( 0.899747 , -0.436411 , 0.000541 )
Inter principal axis = ( 0.436411 , 0.899747 , -0.001219 )
Minor principal axis = ( 0.000045 , 0.001333 , 0.999999 )
Characteristic lengths = ( 5.67 , 5.05 , 1.51 )
Center of mass = ( 0.0000 , -0.0000 , 0.0000 )
Moments of inertia = 1.205279E+02 2.859254E+02 4.033761E+02
Major principal axis = ( -1.000000 , 0.000000 , 0.000000 )
Inter principal axis = ( 0.000000 , 1.000000 , 0.000000 )
Minor principal axis = ( 0.000000 , 0.000000 , 1.000000 )
Characteristic lengths = ( 5.67 , 5.13 , 1.51 )
Total mass = 112.20 au
Total charge = -0.0000 e
Dipole moment = ( 1.8148 , 1.4689 , -0.0016 ) Total = 2.3347 Debye
Dipole moment = ( 1.7575 , 1.5369 , -0.0000 ) Total = 2.3347 Debye
==========================================================================================
Starting the iterative process.
------------------------------------------------------------------------------------------
Step # 1
------------------------------------------------------------------------------------------