PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 04:43:45 +01:00
Code Releases Activity

fixed stupid problem in pt_charges

Browse Source
This commit is contained in:
eginer 2023-04-03 14:32:25 +02:00
parent 504d46f693
commit 450a80e307
1 changed files with 15 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

18
src/nuclei/write_pt_charges.py
View File

@ -21,7 +21,7 @@ def mv_in_ezfio(ezfio,tmp):
os.system(cmdmv) os.system(cmdmv)
# Getting the EZFIO ##Getting the EZFIO
EZFIO=sys.argv[1] EZFIO=sys.argv[1]
EZFIO=EZFIO.replace("/", "") EZFIO=EZFIO.replace("/", "")
print(EZFIO) print(EZFIO)
@ -66,8 +66,20 @@ zip_in_ezfio(EZFIO,tmp)
tmp="pts_charge_coord" tmp="pts_charge_coord"
fcoord = open(tmp,'w') fcoord = open(tmp,'w')
fcoord.write(" 2\n") fcoord.write(" 2\n")
fcoord.write(" "+str(n_charges)+' 3\n') if(n_charges < 10):
#fcoord.write(" "+' 3 '+str(n_charges)+' \n') fcoord.write(" "+str(n_charges)+' 3\n')
elif(n_charges <100):
fcoord.write(" "+str(n_charges)+' 3\n')
elif(n_charges <1000):
fcoord.write(" "+str(n_charges)+' 3\n')
elif(n_charges <10000):
fcoord.write(" "+str(n_charges)+' 3\n')
elif(n_charges <100000):
fcoord.write(" "+str(n_charges)+' 3\n')
elif(n_charges <1000000):
fcoord.write(" "+str(n_charges)+' 3\n')
elif(n_charges <10000000):
fcoord.write(" "+str(n_charges)+' 3\n')
for i in range(n_charges): for i in range(n_charges):
fcoord.write(' '+coord_x[i]+'\n') fcoord.write(' '+coord_x[i]+'\n')
for i in range(n_charges): for i in range(n_charges):