def test_bas(IDX):
mol_s = gto.M(atom = 'He 0 0 0', basis = bases[IDX])
mol_s.verbose = 0
mf_s = scf.RHF(mol_s)
mf_s.kernel()
xmol_s = mp2f12.xMole(mf_s, name = 'He_' + bases[IDX], CABSbasis = bases[IDX + 1] + 's', CABSp = True)
#xmol_s.f12 = (-1.25, -0.8)
from mp2f12.F12.As import As
f12fix = As(xmol_s)
#from mp2f12.F12.C import C
#f12fix = C(xmol_s)
ef12 = f12fix.EF12()
print('# basis ' + bases[IDX] + ' ')
print('')
print('+ HF Energy ')
print('`' + str(f12fix.EHF()) + '`')
print('+ MP2 part ')
print('`' + str(f12fix.EMP2()) + '`')
print('+ F12 part ')
print('`' + str(ef12) + '`')
print('+ F12 with MP2 ')
print('`' + str(ef12 + f12fix.eMP2) + '`')
print('+ Total ')
print('`' + str(f12fix.eHF + f12fix.eMP2 + f12fix.eF12) + '`')
print('+ Compare with MP2 in larger basis: ' + bases[IDX + 2] + ' ')
mol = gto.M(atom = 'He 0 0 0', basis = bases[IDX + 2])
mol.build()
mol.verbose = 0
mf = scf.RHF(mol)
mf.kernel()
mp2 = mp.MP2(mf)
emp2 = mp2.kernel()[0]
print('`' + str(emp2) + '`')
print('+ and in total ')
print('`' + str(mf.e_tot + emp2) + '`')
from pyscf import gto, scf, mp
mol = gto.Mole()
mol.atom = [
#[8 , (0. , 0. , 0.)],
[1 , (0. , -0.757 , 0.587)],
#[1 , (0. , 0.757 , -0.587)],
#[1 , (0. , -0.757 , -0.587)],
[1 , (0. , 0.757 , 0.587)]]
mol.basis = 'cc-pvdz-f12'
mol.verbose = 0
mol.build()
mf = scf.RHF(mol)
mf.kernel()
# build a xmole
import mp2f12
xmol = mp2f12.xMole(mf, name = 'H2', CABSp = True)
# xmol.setf12((-0.9, -1.1))
F12FIX = FIX(xmol)
ef12 = F12FIX.EF12()
print('HF energy')
print(F12FIX.EHF())
print('MP2 correlation energy')
print(F12FIX.EMP2())
print('F12 energy')
print(ef12)
print('total')
print(F12FIX.eHF + F12FIX.eMP2 + F12FIX.eF12)
print('Compare with cc-pvqz-f12 MP2:')
mol.basis = 'cc-pvqz-f12'
mol.build()
#! /usr/bin/python import os import pyscf from pyscf import gto, scf, mp import mp2f12 mol = gto.M(atom = 'Ne 0 0 0', basis = 'ccpvdzf12') mol.verbose = 0 mf = scf.RHF(mol) mf.kernel() xmol = mp2f12.xMole(mf, name = 'Ne_VDZ') from mp2f12.F12.As import As f12 = As(xmol) #from mp2f12.F12.C import C #f12 = C(xmol) ef12 = f12.EF12() outstr = '# Ne with cc-pVDZ-F12 ' + os.linesep + 'HF energy' outstr += '`' + str(f12.EHF()) + '` ' + os.linesep outstr += '+ MP2 part ' + os.linesep outstr += '`' + str(f12.EMP2()) + '` ' + os.linesep outstr += '+ F12 part ' + os.linesep outstr += '`' + str(ef12) + '` ' + os.linesep outstr += '+ MP2-F12 ' + os.linesep outstr += '`' + str(f12.eMP2 + ef12) + '` ' + os.linesep ''' outstr += '+ Compare with MP2 in cc-pVTZ: ' + os.linesep
sel = line.strip().split()
i0 = int(sel[0])
i1 = int(sel[1])
i2 = int(sel[2])
i3 = int(sel[3])
out[i0, i1, i2, i3] = float(sel[4])
else:
fg = False
return out
# test on int4g
if __name__ == '__main__':
from pyscf import scf
mol = gto.Mole()
mol.atom = [
#[8 , (0. , 0. , 0.)],
[1 , (0. , -0.757 , 0.587)],
[1 , (0. , 0.757 , 0.587)]]
mol.basis = 'cc-pvdz-f12'
mol.verbose = 0
mol.build()
mf = scf.RHF(mol)
mf.kernel()
import mp2f12
xmol = mp2f12.xMole(mf)
print(xmol.no, xmol.nv, xmol.nc)
w = int4g(xmol)
print(np.shape(w))
ww = int4(xmol, 0)
print(np.shape(ww))
print((w - ww).max())
from pyscf import gto, scf, mp
mol = gto.Mole()
mol.atom = [
#[8 , (0. , 0. , 0.)],
[1 , (0. , -0.757 , 0.587)],
#[1 , (0. , 0.757 , -0.587)],
#[1 , (0. , -0.757 , -0.587)],
[1 , (0. , 0.757 , 0.587)]]
mol.basis = 'cc-pvdz-f12'
mol.verbose = 0
mol.build()
mf = scf.RHF(mol)
mf.kernel()
# build a xmole
import mp2f12
xmol = mp2f12.xMole(mf, name = 'H2', CABSp = False)
F12FIX = C(xmol)
import os
curdir = os.path.dirname(os.path.realpath(__file__))
#F12FIX.mat = matrices(xmol, loadAO = curdir + '/../debug/data/3C_H2O/', savedir = curdir + '/../debug/data/3C_H2O/')
#F12FIX.loadmat(curdir + '/../debug/data/3C_H2O/matrices.npz')
ef12 = F12FIX.EF12()
print('HF energy')
print(F12FIX.EHF())
print('MP2 correlation energy')
print(F12FIX.EMP2())
print('F12 energy')
print(ef12)
print('total')
