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testing

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Kevin Gasperich 2020-08-31 08:43:46 -05:00 committed by Kevin Gasperich
parent e9842cae9b
commit 582652bed5
1 changed files with 19 additions and 5 deletions
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24
src/utils_complex/MolPyscfToQPkpts.py
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@ -377,14 +377,16 @@ def print_kpts_unblocked_upper(ints_k,outfilename,thresh):
def get_kin_ao(mf): def get_kin_ao(mf):
nao = mf.cell.nao_nr() nao = mf.cell.nao_nr(cart=True)
Nk = len(mf.kpts) Nk = len(mf.kpts)
return np.reshape(mf.cell.pbc_intor('int1e_kin',1,1,kpts=mf.kpts),(Nk,nao,nao)) return np.reshape(mf.cell.pbc_intor('int1e_kin_cart',1,1,kpts=mf.kpts),(Nk,nao,nao))
def get_ovlp_ao(mf): def get_ovlp_ao(mf):
nao = mf.cell.nao_nr() nao = mf.cell.nao_nr(cart=True)
Nk = len(mf.kpts) Nk = len(mf.kpts)
return np.reshape(mf.get_ovlp(cell=mf.cell,kpts=mf.kpts),(Nk,nao,nao)) if mf.cell.cart:
return np.reshape(mf.cell.pbc_intor('int1e_ovlp_cart',1,1,kpts=mf.kpts),(Nk,nao,nao))
#return np.reshape(mf.get_ovlp(cell=mf.cell,kpts=mf.kpts),(Nk,nao,nao))
def get_pot_ao(mf): def get_pot_ao(mf):
nao = mf.cell.nao_nr() nao = mf.cell.nao_nr()
@ -607,7 +609,14 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
qph5['pseudo'].attrs['do_pseudo']=False qph5['pseudo'].attrs['do_pseudo']=False
qph5.create_group('PBC_DATA') qph5.create_group('PBC_DATA')
mo_coeff = mf.mo_coeff if mf.cell.cart:
mo_coeff = mf.mo_coeff.copy()
else:
# normalized can be one of ['all','sp',None]
# we can either normalize here or after qp
c2s = mf.cell.cart2sph_coeff(normalized='sp')
mo_coeff = list(map(lambda x: np.dot(c2s,x),mf.mo_coeff))
#mo_coeff = mf.mo_coeff
# Mo_coeff actif # Mo_coeff actif
mo_k = np.array([c[:,cas_idx] for c in mo_coeff] if cas_idx is not None else mo_coeff) mo_k = np.array([c[:,cas_idx] for c in mo_coeff] if cas_idx is not None else mo_coeff)
e_k = np.array([e[cas_idx] for e in mf.mo_energy] if cas_idx is not None else mf.mo_energy) e_k = np.array([e[cas_idx] for e in mf.mo_energy] if cas_idx is not None else mf.mo_energy)
@ -678,7 +687,12 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
cs = cell.bas_ctr_coeff(ib) # coeffs cs = cell.bas_ctr_coeff(ib) # coeffs
nctr = cell.bas_nctr(ib) # number of contractions nctr = cell.bas_nctr(ib) # number of contractions
print(iatom,ib,l,nprim,nctr,tmp_idx) print(iatom,ib,l,nprim,nctr,tmp_idx)
#if cell.cart:
# nfuncmax = ((l+1)*(l+2))//2
#else:
# nfuncmax = 2*l+1
for ic in range(nctr): # sets of contraction coeffs for ic in range(nctr): # sets of contraction coeffs
#for nfunc in range(nfuncmax):
for nfunc in range(((l+1)*(l+2))//2): # always use cart for qp ao basis? for nfunc in range(((l+1)*(l+2))//2): # always use cart for qp ao basis?
qp_expo[tmp_idx,:nprim] = es[:] qp_expo[tmp_idx,:nprim] = es[:]
qp_coef[tmp_idx,:nprim] = cs[:,ic] qp_coef[tmp_idx,:nprim] = cs[:,ic]