diff --git a/bin/qp_convert_h5_to_ezfio b/bin/qp_convert_h5_to_ezfio index 8b7c038d..28928b88 100755 --- a/bin/qp_convert_h5_to_ezfio +++ b/bin/qp_convert_h5_to_ezfio @@ -214,22 +214,59 @@ def convert_kpts(filename,qph5path): # # ########################################## + #with h5py.File(qph5path,'r') as qph5: + # ezfio.set_ao_basis_ao_basis(qph5['ao_basis'].attrs['ao_basis']) + # ezfio.set_ao_basis_ao_nucl(qph5['ao_basis/ao_nucl'][()].tolist()) + # + # + #Just need one (can clean this up later) + # ao_prim_num_max = 5 + # + # d = [ [0] *ao_prim_num_max]*ao_num + # ezfio.set_ao_basis_ao_prim_num([ao_prim_num_max]*ao_num) + # ezfio.set_ao_basis_ao_power(d) + # ezfio.set_ao_basis_ao_coef(d) + # ezfio.set_ao_basis_ao_expo(d) + + + ########################################## + # # + # Basis # + # # + ########################################## + with h5py.File(qph5path,'r') as qph5: + do_pseudo = qph5['pseudo'].attrs['do_pseudo'] + ezfio.set_pseudo_do_pseudo(do_pseudo) + if (do_pseudo): + ezfio.set_pseudo_pseudo_lmax(qph5['pseudo'].attrs['pseudo_lmax']) + ezfio.set_pseudo_pseudo_klocmax(qph5['pseudo'].attrs['pseudo_klocmax']) + ezfio.set_pseudo_pseudo_kmax(qph5['pseudo'].attrs['pseudo_kmax']) + ezfio.set_pseudo_nucl_charge_remove(qph5['pseudo/nucl_charge_remove'][()].tolist()) + ezfio.set_pseudo_pseudo_n_k(qph5['pseudo/pseudo_n_k'][()].tolist()) + ezfio.set_pseudo_pseudo_n_kl(qph5['pseudo/pseudo_n_kl'][()].tolist()) + ezfio.set_pseudo_pseudo_v_k(qph5['pseudo/pseudo_v_k'][()].tolist()) + ezfio.set_pseudo_pseudo_v_kl(qph5['pseudo/pseudo_v_kl'][()].tolist()) + ezfio.set_pseudo_pseudo_dz_k(qph5['pseudo/pseudo_dz_k'][()].tolist()) + ezfio.set_pseudo_pseudo_dz_kl(qph5['pseudo/pseudo_dz_kl'][()].tolist()) + + ########################################## + # # + # Basis # + # # + ########################################## + + with h5py.File(qph5path,'r') as qph5: + coeftmp = qph5['ao_basis/ao_coef'][()] + expotmp = qph5['ao_basis/ao_expo'][()] ezfio.set_ao_basis_ao_basis(qph5['ao_basis'].attrs['ao_basis']) ezfio.set_ao_basis_ao_nucl(qph5['ao_basis/ao_nucl'][()].tolist()) - - - #Just need one (can clean this up later) - ao_prim_num_max = 5 - - d = [ [0] *ao_prim_num_max]*ao_num - ezfio.set_ao_basis_ao_prim_num([ao_prim_num_max]*ao_num) - ezfio.set_ao_basis_ao_power(d) - ezfio.set_ao_basis_ao_coef(d) - ezfio.set_ao_basis_ao_expo(d) - - - + ezfio.set_ao_basis_ao_prim_num(qph5['ao_basis/ao_prim_num'][()].tolist()) + ezfio.set_ao_basis_ao_power(qph5['ao_basis/ao_power'][()].tolist()) + ezfio.set_ao_basis_ao_coef(qph5['ao_basis/ao_coef'][()].tolist()) + ezfio.set_ao_basis_ao_expo(qph5['ao_basis/ao_expo'][()].tolist()) + + ########################################## # # @@ -404,20 +441,57 @@ def convert_cplx(filename,qph5path): # # ########################################## +# with h5py.File(qph5path,'r') as qph5: +# ezfio.set_ao_basis_ao_basis(qph5['ao_basis'].attrs['ao_basis']) +# ezfio.set_ao_basis_ao_nucl(qph5['ao_basis/ao_nucl'][()].tolist()) +# +# +# #Just need one (can clean this up later) +# ao_prim_num_max = 5 +# +# d = [ [0] *ao_prim_num_max]*ao_num +# ezfio.set_ao_basis_ao_prim_num([ao_prim_num_max]*ao_num) +# ezfio.set_ao_basis_ao_power(d) +# ezfio.set_ao_basis_ao_coef(d) +# ezfio.set_ao_basis_ao_expo(d) + + ########################################## + # # + # Basis # + # # + ########################################## + with h5py.File(qph5path,'r') as qph5: + do_pseudo = qph5['pseudo'].attrs['do_pseudo'] + ezfio.set_pseudo_do_pseudo(do_pseudo) + if (do_pseudo): + ezfio.set_pseudo_pseudo_lmax(qph5['pseudo'].attrs['pseudo_lmax']) + ezfio.set_pseudo_pseudo_klocmax(qph5['pseudo'].attrs['pseudo_klocmax']) + ezfio.set_pseudo_pseudo_kmax(qph5['pseudo'].attrs['pseudo_kmax']) + ezfio.set_pseudo_nucl_charge_remove(qph5['pseudo/nucl_charge_remove'][()].tolist()) + ezfio.set_pseudo_pseudo_n_k(qph5['pseudo/pseudo_n_k'][()].tolist()) + ezfio.set_pseudo_pseudo_n_kl(qph5['pseudo/pseudo_n_kl'][()].tolist()) + ezfio.set_pseudo_pseudo_v_k(qph5['pseudo/pseudo_v_k'][()].tolist()) + ezfio.set_pseudo_pseudo_v_kl(qph5['pseudo/pseudo_v_kl'][()].tolist()) + ezfio.set_pseudo_pseudo_dz_k(qph5['pseudo/pseudo_dz_k'][()].tolist()) + ezfio.set_pseudo_pseudo_dz_kl(qph5['pseudo/pseudo_dz_kl'][()].tolist()) + + ########################################## + # # + # Basis # + # # + ########################################## + + with h5py.File(qph5path,'r') as qph5: + coeftmp = qph5['ao_basis/ao_coef'][()] + expotmp = qph5['ao_basis/ao_expo'][()] ezfio.set_ao_basis_ao_basis(qph5['ao_basis'].attrs['ao_basis']) ezfio.set_ao_basis_ao_nucl(qph5['ao_basis/ao_nucl'][()].tolist()) - - - #Just need one (can clean this up later) - ao_prim_num_max = 5 - - d = [ [0] *ao_prim_num_max]*ao_num - ezfio.set_ao_basis_ao_prim_num([ao_prim_num_max]*ao_num) - ezfio.set_ao_basis_ao_power(d) - ezfio.set_ao_basis_ao_coef(d) - ezfio.set_ao_basis_ao_expo(d) - + ezfio.set_ao_basis_ao_prim_num(qph5['ao_basis/ao_prim_num'][()].tolist()) + ezfio.set_ao_basis_ao_power(qph5['ao_basis/ao_power'][()].tolist()) + ezfio.set_ao_basis_ao_coef(qph5['ao_basis/ao_coef'][()].tolist()) + ezfio.set_ao_basis_ao_expo(qph5['ao_basis/ao_expo'][()].tolist()) + diff --git a/src/utils_complex/MolPyscfToQPkpts.py b/src/utils_complex/MolPyscfToQPkpts.py index 46dfb3ae..296de488 100644 --- a/src/utils_complex/MolPyscfToQPkpts.py +++ b/src/utils_complex/MolPyscfToQPkpts.py @@ -603,6 +603,8 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8, qph5.create_group('electrons') qph5.create_group('ao_basis') qph5.create_group('mo_basis') + qph5.create_group('pseudo') + qph5['pseudo'].attrs['do_pseudo']=False qph5.create_group('PBC_DATA') mo_coeff = mf.mo_coeff @@ -671,19 +673,13 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8, # shell start,end; AO start,end (sph or cart) for each atom for ib in range(sh0,sh1): # sets of contracted exponents l = cell.bas_angular(ib) # angular momentum - if ( cell.cart==True): - representation=((l+1)*(l+2))//2 - else: - representation=2*l-1 nprim = cell.bas_nprim(ib) # numer of primitives es = cell.bas_exp(ib) # exponents cs = cell.bas_ctr_coeff(ib) # coeffs nctr = cell.bas_nctr(ib) # number of contractions print(iatom,ib,l,nprim,nctr,tmp_idx) for ic in range(nctr): # sets of contraction coeffs -# for nfunc in range(((l+1)*(l+2))//2): # always use cart for qp ao basis? -# for nfunc in range(2*l-1): - for nfunc in range(representation): + for nfunc in range(((l+1)*(l+2))//2): # always use cart for qp ao basis? qp_expo[tmp_idx,:nprim] = es[:] qp_coef[tmp_idx,:nprim] = cs[:,ic] qp_nucl[tmp_idx] = iatom + 1 @@ -876,8 +872,83 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8, qph5.create_dataset('PBC_DATA/Super_Twist',(1,3),dtype="f8",data=sp_twist) qph5.create_dataset('PBC_DATA/LatticeVectors',(3,3),dtype="f8",data=cell.lattice_vectors()) qph5.create_dataset('PBC_DATA/eigenval',(1,nmo),dtype="f8",data=mf.mo_energy) + + ########################################## + # # + # 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