diff --git a/bin/qp_convert_h5_to_ezfio b/bin/qp_convert_h5_to_ezfio index 86c1eb3a..274c6131 100755 --- a/bin/qp_convert_h5_to_ezfio +++ b/bin/qp_convert_h5_to_ezfio @@ -287,9 +287,12 @@ def convert_kpts(filename,qph5path,qmcpack=True): ezfio.set_qmcpack_qmc_pbc(qph5['qmcpack'].attrs['PBC']) ezfio.set_qmcpack_qmc_cart(qph5['qmcpack'].attrs['cart']) + ezfio.set_qmcpack_qmc_pseudo(qph5['qmcpack'].attrs['Pseudo']) ezfio.set_qmcpack_supertwist(qph5['qmcpack/Super_Twist'][()].tolist()) ezfio.set_qmcpack_latticevectors(qph5['qmcpack/LatticeVectors'][()].tolist()) + ezfio.set_qmcpack_qmc_phase(qph5['qmcpack/qmc_phase'][()].tolist()) ezfio.set_qmcpack_qmc_mo_energy(qph5['qmcpack/eigenval'][()].tolist()) + except AttributeError as err: print("################################################") print("# ERROR: problem copying QMCPACK data to ezfio #") diff --git a/scripts/ezfio_interface/ei_handler.py b/scripts/ezfio_interface/ei_handler.py index 446d60d0..fd514ace 100755 --- a/scripts/ezfio_interface/ei_handler.py +++ b/scripts/ezfio_interface/ei_handler.py @@ -398,7 +398,7 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"): try: (begin, end) = list(map(str.strip, dim.split(":"))) except ValueError: - a_size_raw.append(dim) + a_size_raw.append(dim.strip()) else: if begin[0] == '-': a_size_raw.append("{0}+{1}+1".format(end, begin[1:])) diff --git a/src/utils_complex/MolPyscfToQPkpts.py b/src/utils_complex/MolPyscfToQPkpts.py index 33b55252..79b96565 100644 --- a/src/utils_complex/MolPyscfToQPkpts.py +++ b/src/utils_complex/MolPyscfToQPkpts.py @@ -124,8 +124,7 @@ def makesq2(vlist,n1,n2): out[i] = tmp2.copy() return out - -def get_phase(cell, kpts, kmesh=None): +def get_supcellPhase(cell, kpts=[], kmesh=[]): ''' The unitary transformation that transforms the supercell basis k-mesh adapted basis. @@ -134,7 +133,7 @@ def get_phase(cell, kpts, kmesh=None): from pyscf import lib latt_vec = cell.lattice_vectors() - if kmesh is None: + if len(kmesh)== 0: # Guess kmesh scaled_k = cell.get_scaled_kpts(kpts).round(8) kmesh = (len(np.unique(scaled_k[:,0])), @@ -153,58 +152,7 @@ def get_phase(cell, kpts, kmesh=None): # R_rel_mesh has to be construct exactly same to the Ts in super_cell function scell = tools.super_cell(cell, kmesh) - return scell, phase - -def mo_k2gamma(cell, mo_energy, mo_coeff, kpts, kmesh=None): - ''' - Transform MOs in Kpoints to the equivalents supercell - ''' - from pyscf import lib - import scipy.linalg as la - scell, phase = get_phase(cell, kpts, kmesh) - - E_g = np.hstack(mo_energy) - C_k = np.asarray(mo_coeff) - Nk, Nao, Nmo = C_k.shape - NR = phase.shape[0] - - # Transform AO indices - C_gamma = np.einsum('Rk, kum -> Rukm', phase, C_k) - C_gamma = C_gamma.reshape(Nao*NR, Nk*Nmo) - - E_sort_idx = np.argsort(E_g) - E_g = E_g[E_sort_idx] - C_gamma = C_gamma[:,E_sort_idx] - s = scell.pbc_intor('int1e_ovlp') - assert(abs(reduce(np.dot, (C_gamma.conj().T, s, C_gamma)) - - np.eye(Nmo*Nk)).max() < 1e-7) - - # Transform MO indices - E_k_degen = abs(E_g[1:] - E_g[:-1]).max() < 1e-5 - if np.any(E_k_degen): - degen_mask = np.append(False, E_k_degen) | np.append(E_k_degen, False) - shift = min(E_g[degen_mask]) - .1 - f = np.dot(C_gamma[:,degen_mask] * (E_g[degen_mask] - shift), - C_gamma[:,degen_mask].conj().T) - assert(abs(f.imag).max() < 1e-5) - - e, na_orb = la.eigh(f.real, s, type=2) - C_gamma[:,degen_mask] = na_orb[:, e>0] - - if abs(C_gamma.imag).max() < 1e-7: - print('!Warning Some complexe pollutions in MOs are present') - - C_gamma = C_gamma.real - if abs(reduce(np.dot, (C_gamma.conj().T, s, C_gamma)) - np.eye(Nmo*Nk)).max() < 1e-7: - print('!Warning Some complexe pollutions in MOs are present') - - s_k = cell.pbc_intor('int1e_ovlp', kpts=kpts) - # overlap between k-point unitcell and gamma-point supercell - s_k_g = np.einsum('kuv,Rk->kuRv', s_k, phase.conj()).reshape(Nk,Nao,NR*Nao) - # The unitary transformation from k-adapted orbitals to gamma-point orbitals - mo_phase = lib.einsum('kum,kuv,vi->kmi', C_k.conj(), s_k_g, C_gamma) - - return mo_phase + return scell,phase def qp2rename(): import shutil @@ -594,7 +542,8 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8, ne_threshold = int_threshold bielec_int_threshold = int_threshold thresh_mono = int_threshold - + loc_cell,phase=get_supcellPhase(cell=cell,kmesh=kmesh,kpts=kpts) + # qph5path = 'qpdat.h5' # create hdf5 file, delete old data if exists @@ -632,23 +581,39 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8, ########################################## natom = cell.natm - print('n_atom per kpt', natom) + print('n_atom per kpt', natom) + atom_xyz = mf.cell.atom_coords() + + unit_bohr=1.0 if not(mf.cell.unit.startswith(('B','b','au','AU'))): from pyscf.data.nist import BOHR atom_xyz /= BOHR # always convert to au + unit_bohr=BOHR with h5py.File(qph5path,'a') as qph5: qph5['nuclei'].attrs['kpt_num']=Nk - qph5['nuclei'].attrs['nucl_num']=natom - qph5.create_dataset('nuclei/nucl_coord',data=atom_xyz) - qph5.create_dataset('nuclei/nucl_charge',data=mf.cell.atom_charges()) - - strtype=h5py.special_dtype(vlen=str) - atom_dset=qph5.create_dataset('nuclei/nucl_label',(natom,),dtype=strtype) - for i in range(natom): - atom_dset[i] = mf.cell.atom_pure_symbol(i) + + if len(kpts)!=0: + nbatom=loc_cell.natm + qph5['nuclei'].attrs['nucl_num']=nbatom + MyPos=qph5.create_dataset('nuclei/nucl_coord',(nbatom,3),dtype="f8") + for x in range(nbatom): + MyPos[x:]=loc_cell.atom_coord(x)/unit_bohr + qph5.create_dataset('nuclei/nucl_charge',data=loc_cell.atom_charges()) + strtype=h5py.special_dtype(vlen=str) + atom_dset=qph5.create_dataset('nuclei/nucl_label',(nbatom,),dtype=strtype) + for i in range(nbatom): + atom_dset[i] = loc_cell.atom_pure_symbol(i) + else: + qph5['nuclei'].attrs['nucl_num']=natom + qph5.create_dataset('nuclei/nucl_coord',data=atom_xyz) + qph5.create_dataset('nuclei/nucl_charge',data=mf.cell.atom_charges()) + strtype=h5py.special_dtype(vlen=str) + atom_dset=qph5.create_dataset('nuclei/nucl_label',(natom,),dtype=strtype) + for i in range(natom): + atom_dset[i] = mf.cell.atom_pure_symbol(i) ########################################## # # @@ -725,6 +690,7 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8, qph5.create_dataset('qmcpack/qmc_lbas',data=qp_lbas) + # with h5py.File(qph5path,'a') as qph5: # qph5['mo_basis'].attrs['mo_num']=Nk*nmo # qph5['ao_basis'].attrs['ao_num']=Nk*nao @@ -890,91 +856,18 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8, if len(kpts)== 0: sp_twist=[0.0,0.0,0.0] - with h5py.File(qph5path,'a') as qph5: qph5['qmcpack'].attrs['PBC']=True qph5['qmcpack'].attrs['cart']=cell.cart + qph5['qmcpack'].attrs['Pseudo']=cell.has_ecp() qph5.create_dataset('qmcpack/Super_Twist',(1,3),dtype="f8",data=sp_twist) - qph5.create_dataset('qmcpack/LatticeVectors',(3,3),dtype="f8",data=cell.lattice_vectors().T) + if len(kpts)!= 0: + qph5.create_dataset('qmcpack/LatticeVectors',(3,3),dtype="f8",data=loc_cell.lattice_vectors()) + else: + qph5.create_dataset('qmcpack/LatticeVectors',(3,3),dtype="f8",data=cell.lattice_vectors()) qph5.create_dataset('qmcpack/eigenval',(1,Nk*nmo),dtype="f8",data=mf.mo_energy) + qph5.create_dataset('qmcpack/qmc_phase',data=phase.view(dtype=float)) - -# ########################################## -# # # -# # ECP # -# # # -# ########################################## -# -# if (cell.has_ecp()): -# #atsymb = [mol.atom_pure_symbol(i) for i in range(natom)] -# #pyecp = mol._ecp -# ## nelec to remove for each atom -# #nuc_z_remov = [pyecp[i][0] for i in atsymb] -# #nl_per_atom = [len(pyecp[i][1]) for i in atsymb] -# ## list of l-values for channels of each atom -# #ecp_l = [[pyecp[i][1][j][0] for j in range(len(pyecp[i][1]))] for i in atsymb] -# ## list of [exp,coef] for each channel (r**0,1,2,3,4,5,) -# #ecp_ac = [[pyecp[i][1][j][1] for j in range(len(pyecp[i][1]))] for i in atsymb] -# pyecp = [cell._ecp[cell.atom_pure_symbol(i)] for i in range(natom)] -# nzrmv=[0]*natom -# lmax=0 -# klocmax=0 -# knlmax=0 -# for i,(nz,dat) in enumerate(pyecp): -# nzrmv[i]=nz -# for lval,ac in dat: -# if (lval==-1): -# klocmax=max(sum(len(j) for j in ac),klocmax) -# else: -# lmax=max(lval,lmax) -# knlmax=max(sum(len(j) for j in ac),knlmax) -# #psd_nk = np.zeros((natom,klocmax),dtype=int) -# #psd_vk = np.zeros((natom,klocmax),dtype=float) -# #psd_dzk = np.zeros((natom,klocmax),dtype=float) -# #psd_nkl = np.zeros((natom,knlmax,lmax+1),dtype=int) -# #psd_vkl = np.zeros((natom,knlmax,lmax+1),dtype=float) -# #psd_dzkl = np.zeros((natom,knlmax,lmax+1),dtype=float) -# klnlmax=max(klocmax,knlmax) -# psd_n = np.zeros((lmax+2,klnlmax,natom),dtype=int) -# psd_v = np.zeros((lmax+2,klnlmax,natom),dtype=float) -# psd_dz = np.zeros((lmax+2,klnlmax,natom),dtype=float) -# for i,(_,dat) in enumerate(pyecp): -# for lval,ac in dat: -# count=0 -# for ri,aici in enumerate(ac): -# for ai,ci in aici: -# psd_n[lval+1,count,i] = ri-2 -# psd_v[lval+1,count,i] = ci -# psd_dz[lval+1,count,i] = ai -# count += 1 -# psd_nk = psd_n[0,:klocmax] -# psd_vk = psd_v[0,:klocmax] -# psd_dzk = psd_dz[0,:klocmax] -# psd_nkl = psd_n[1:,:knlmax] -# psd_vkl = psd_v[1:,:knlmax] -# psd_dzkl = psd_dz[1:,:knlmax] -# with h5py.File(qph5path,'a') as qph5: -# qph5['pseudo'].attrs['do_pseudo']=True -# qph5['pseudo'].attrs['pseudo_lmax']=lmax -# qph5['pseudo'].attrs['pseudo_klocmax']=klocmax -# qph5['pseudo'].attrs['pseudo_kmax']=knlmax -# qph5.create_dataset('pseudo/nucl_charge_remove',data=nzrmv) -# qph5.create_dataset('pseudo/pseudo_n_k',data=psd_nk) -# qph5.create_dataset('pseudo/pseudo_n_kl',data=psd_nkl) -# qph5.create_dataset('pseudo/pseudo_v_k',data=psd_vk) -# qph5.create_dataset('pseudo/pseudo_v_kl',data=psd_vkl) -# qph5.create_dataset('pseudo/pseudo_dz_k',data=psd_dzk) -# qph5.create_dataset('pseudo/pseudo_dz_kl',data=psd_dzkl) -# -# ## nelec to remove for each atom -# #nuc_z_remov = [i[0] for i in pyecp] -# #nl_per_atom = [len(i[1]) for i in pyecp] -# ## list of l-values for channels of each atom -# #ecp_l = [[ j[0] for j in i[1] ] for i in pyecp] -# #lmax = max(map(max,ecp_l)) -# ## list of [exp,coef] for each channel (r**0,1,2,3,4,5,) -# #ecp_ac = [[ j[1] for j in i[1] ] for i in pyecp] - return def pyscf2QP2_mol(mf, cas_idx=None, int_threshold = 1E-8,