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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00

Install resultsFile

This commit is contained in:
Anthony Scemama 2015-01-19 15:45:05 +01:00
parent 1dd9257ab8
commit 8721a6981c
5 changed files with 323 additions and 5 deletions

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@ -44,6 +44,11 @@ emsl: EMSL_Basis
binary:
$(QPACKAGE_ROOT)/scripts/make_binary.sh
resultsFile:
$(info $(BLUE)===== Fetching resultsFile from the web ===== $(BLACK))
@sleep 1
$(QPACKAGE_ROOT)/scripts/install_resultsFile.sh
EZFIO: bin/irpf90
$(info $(BLUE)===== Fetching EZFIO from the web ===== $(BLACK))
@sleep 1

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@ -4,10 +4,10 @@
# Mon Jan 12 12:57:19 CET 2015
BASE="EMSL_Basis_Set_Exchange_Local"
URL="https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local/archive/master.tar.gz"
URL="https://github.com/LCPQ/${BASE}/archive/master.tar.gz"
${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/EMSL_Basis.tar.gz
tar -zxf EMSL_Basis.tar.gz && rm EMSL_Basis.tar.gz ||exit 1
mv EMSL_Basis_Set_Exchange_Local-master EMSL_Basis
${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/${BASE}.tar.gz
tar -zxf ${BASE}.tar.gz && rm ${BASE}.tar.gz ||exit 1
mv ${BASE}-master EMSL_Basis

12
scripts/install_resultsFile.sh Executable file
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@ -0,0 +1,12 @@
#!/bin/bash
#
# Installs the resultsFile Python library
# Mon Jan 19 15:08:18 CET 2015
URL="https://github.com/LCPQ/resultsFile/archive/master.tar.gz"
${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/resultsFile.tar.gz
tar -zxf resultsFile.tar.gz && rm resultsFile.tar.gz ||exit 1
mv resultsFile-master resultsFile

293
scripts/qp_convert.py Executable file
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@ -0,0 +1,293 @@
#!/usr/bin/env python
import sys,os
try:
QPACKAGE_ROOT = os.environ["QPACKAGE_ROOT"]
except:
print "Error: QPACKAGE_ROOT environment variable not found."
sys.exit(1)
sys.path = [ QPACKAGE_ROOT+"/EZFIO/Python", QPACKAGE_ROOT+"/resultsFile" ]+sys.path
from ezfio import ezfio
import ezfio as ez
print "EZFIO: ", os.path.dirname(ez.__file__)
try:
from resultsFile import *
except:
print "Error: resultsFile Python library not installed"
sys.exit(1)
def write_ezfioFile(res,filename):
res.clean_uncontractions()
ezfio.set_file(filename)
# Electrons
ezfio.set_electrons_elec_alpha_num(res.num_alpha)
ezfio.set_electrons_elec_beta_num(res.num_beta)
# Nuclei
ezfio.set_nuclei_nucl_num(len(res.geometry))
charge = []
coord = []
coord_x = []
coord_y = []
coord_z = []
for a in res.geometry:
charge.append(a.charge)
if res.units == 'BOHR':
coord_x.append(a.coord[0])
coord_y.append(a.coord[1])
coord_z.append(a.coord[2])
else:
coord_x.append(a.coord[0]/a0)
coord_y.append(a.coord[1]/a0)
coord_z.append(a.coord[2]/a0)
ezfio.set_nuclei_nucl_charge(charge)
label = map(lambda x: x.name, res.geometry)
ezfio.set_nuclei_nucl_label(label)
ezfio.set_nuclei_nucl_coord(coord_x+coord_y+coord_z)
# Basis
basis = res.uncontracted_basis
geom = res.geometry
# MO
MoTag = res.determinants_mo_type
ezfio.set_mo_basis_mo_label('Orthonormalized')
MO_type = MoTag
allMOs = res.uncontracted_mo_sets[MO_type]
closed = [ (allMOs[i].eigenvalue,i) for i in res.closed_mos ]
active = [ (allMOs[i].eigenvalue,i) for i in res.active_mos ]
virtual =[ (allMOs[i].eigenvalue,i) for i in res.virtual_mos ]
# closed.sort()
# active.sort()
# virtual.sort()
closed = map( lambda x: x[1], closed)
active = map( lambda x: x[1], active)
virtual = map( lambda x: x[1], virtual)
MOindices = closed + active + virtual
MOs = []
for i in MOindices:
MOs.append(allMOs[i])
mo_tot_num = len(MOs)
while len(MOindices) < mo_tot_num:
MOindices.append(len(MOindices))
MOmap = list(MOindices)
for i in range(len(MOindices)):
MOmap[i] = MOindices.index(i)
energies = []
for i in xrange(mo_tot_num):
energies.append(MOs[i].eigenvalue)
if res.occ_num is not None:
OccNum = []
for i in MOindices:
OccNum.append(res.occ_num[MO_type][i])
while len(OccNum) < mo_tot_num:
OccNum.append(0.)
MoMatrix = []
sym0 = [ i.sym for i in res.mo_sets[MO_type] ]
sym = [ i.sym for i in res.mo_sets[MO_type] ]
for i in xrange(len(sym)):
sym[MOmap[i]] = sym0[i]
MoMatrix = []
for i in xrange(len(MOs)):
m = MOs[i]
for coef in m.vector:
MoMatrix.append(coef)
while len(MoMatrix) < len(MOs[0].vector)**2:
MoMatrix.append(0.)
ezfio.set_mo_basis_mo_tot_num(mo_tot_num)
ezfio.set_mo_basis_mo_occ(OccNum)
res.clean_contractions()
# AO Basis
import string
at = []
num_prim = []
magnetic_number = []
angular_number = []
power_x = []
power_y = []
power_z = []
coefficient = []
exponent = []
res.convert_to_cartesian()
for b in res.basis:
c = b.center
for i,atom in enumerate(res.geometry):
if atom.coord == c:
at.append(i+1)
num_prim.append(len(b.prim))
s = b.sym
power_x.append( string.count(s,"x") )
power_y.append( string.count(s,"y") )
power_z.append( string.count(s,"z") )
coefficient.append( b.coef )
exponent.append( [ p.expo for p in b.prim ] )
ezfio.set_ao_basis_ao_num(len(res.basis))
ezfio.set_ao_basis_ao_nucl(at)
ezfio.set_ao_basis_ao_prim_num(num_prim)
ezfio.set_ao_basis_ao_power(power_x+power_y+power_z)
prim_num_max = ezfio.get_ao_basis_ao_prim_num_max()
len_res_basis = len(res.basis)
for i in range(len(res.basis)):
coefficient[i] += [ 0. for j in range(len(coefficient[i]),prim_num_max) ]
exponent[i] += [ 0. for j in range(len(exponent[i]),prim_num_max) ]
coefficient = reduce(lambda x, y: x+y, coefficient, [])
exponent = reduce(lambda x, y: x+y, exponent, [])
coef = []
expo = []
for i in range(prim_num_max):
for j in range(i,len(coefficient),prim_num_max):
coef.append ( coefficient[j] )
expo.append ( exponent[j] )
ezfio.set_ao_basis_ao_coef(coef)
ezfio.set_ao_basis_ao_expo(expo)
ezfio.set_ao_basis_ao_basis("Read by resultsFile")
# Apply threshold to determinants
if len(res.determinants) == 1:
sorted_determinants = [ (-1.,1.,res.determinants[0]) ]
else:
sorted_determinants = []
for i,j in zip(res.det_coefficients[0],res.determinants):
sorted_determinants.append((-abs(i),i,j))
sorted_determinants.sort()
norm = 0.0
for length, (a,b,c) in enumerate(sorted_determinants):
if -a < det_threshold:
length -=1
break
norm += a**2
norm = sqrt(norm)
length += 1
for i in xrange(length):
a = sorted_determinants[i]
sorted_determinants[i] = (a[0],a[1]/norm,a[2])
sorted_determinants = sorted_determinants[:length]
# MOs
mo_tot_num = len(res.mo_sets[MoTag])
closed_mos = res.closed_mos
active_mos = res.active_mos
virtual_mos = res.virtual_mos
to_remove = []
to_add = []
for i in active_mos:
found = False
for (a,b,c) in sorted_determinants:
if i in c['alpha']+c['beta']:
found = True
break
if not found:
to_remove.append(i)
to_add.append(i)
virtual_mos = to_add + virtual_mos
for i in active_mos:
always = True
for (a,b,c) in sorted_determinants:
if not (i in c['alpha'] and i in c['beta']):
always = False
break
if always:
to_remove.append(i)
closed_mos.append(i)
for i in to_remove:
active_mos.remove(i)
MOindices = closed_mos + active_mos + virtual_mos
while len(MOindices) < mo_tot_num:
MOindices.append(len(MOindices))
MOmap = list(MOindices)
for i in range(len(MOindices)):
MOmap[i] = MOindices.index(i)
ezfio.set_mo_basis_mo_tot_num(mo_tot_num)
mo = []
for i in MOindices:
mo.append(res.mo_sets[MoTag][i])
if len(mo) < mo_tot_num:
newmo = orbital()
newmo.eigenvalue = 0.
newmo.vector = [0. for i in range(mo_tot_num)]
newmo.vector[len(mo)] = 1.
while len(mo) < mo_tot_num:
mo.append(newmo)
Energies = [ m.eigenvalue for m in mo ]
if res.occ_num is not None:
OccNum = []
for i in MOindices:
OccNum.append(res.occ_num[MoTag][i])
while len(OccNum) < mo_tot_num:
OccNum.append(0.)
ezfio.set_mo_basis_mo_occ(OccNum)
cls = [ "v" for i in mo ]
for i in closed_mos:
cls[MOmap[i]] = 'c'
for i in active_mos:
cls[MOmap[i]] = 'a'
sym0 = [ i.sym for i in res.mo_sets[MoTag] ]
sym = [ i.sym for i in res.mo_sets[MoTag] ]
for i in xrange(len(sym)):
sym[MOmap[i]] = sym0[i]
MoMatrix = []
for m in mo:
for coef in m.vector:
MoMatrix.append(coef)
while len(MoMatrix) < len(mo[0].vector)**2:
MoMatrix.append(0.)
ezfio.set_mo_basis_mo_coef(MoMatrix)
del MoMatrix
if __name__ == '__main__':
# Check command line
det_threshold = 0.
if len(sys.argv) == 2:
State=0
elif len(sys.argv) == 3:
State=int(sys.argv[2])
else:
print "usage: "+sys.argv[0]+" file.out [state]"
sys.exit(2)
firstArg = sys.argv[1]
file = getFile(firstArg)
print firstArg, 'recognized as', str(file).split('.')[-1].split()[0]
filename = firstArg+".ezfio"
write_ezfioFile(file,filename)

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@ -47,7 +47,7 @@ source quantum_package.rc
make EZFIO
if [[ ! -d ${QPACKAGE_ROOT}/EZFIO ]]
then
echo $RED "Error in IRPF90 installation" $BLACK
echo $RED "Error in EZFIO installation" $BLACK
exit 1
fi
@ -58,6 +58,14 @@ then
exit 1
fi
make resultsFile
if [[ ! -d ${QPACKAGE_ROOT}/resultsFile ]]
then
echo $RED "Error in resultsFile installation" $BLACK
exit 1
fi
echo $RED "
=======================================================
To complete the installation, add the following line to