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https://github.com/QuantumPackage/qp2.git
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fixed problem with iterating over unique 2-electron integrals
should loop over union of two sets of integrals: set 1: i<=k j<=l ik<=jl set 2: i>k j<l ik<=jl looping over kpts in same way is incorrect here I've relaxed the constraints over kpt indices, while keeping those over orbital indices There is probably a more efficient way to do this where we have more kpt constraints and additional logic in orbital loops
This commit is contained in:
Kevin Gasperich
parent
3c0ef34836
commit
02c6539daa
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@ -150,9 +150,10 @@ subroutine ao_map_fill_from_df
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!$OMP DO SCHEDULE(guided)
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do kk=1,kl
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ki=kconserv(kl,kk,kj)
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if ((kl == kj) .and. (ki > kk)) cycle
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if (ki>kl) cycle
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! if ((kl == kj) .and. (ki > kk)) cycle
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call idx2_tri_int(ki,kk,kikk2)
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if (kikk2 > kjkl2) cycle
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! if (kikk2 > kjkl2) cycle
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if (ki < kk) then
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do i_ao=1,ao_num_per_kpt
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do j_ao=1,ao_num_per_kpt
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@ -472,6 +472,199 @@ def pyscf2QP(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
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outfile.write('%s %s %s %s %s %s\n' % (ii+1,jj+1,kk+1,ll+1,v.real,v.imag))
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def testprintbi(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8):
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'''
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kpts = List of kpoints coordinates. Cannot be null, for gamma is other script
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kmesh = Mesh of kpoints (optional)
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cas_idx = List of active MOs. If not specified all MOs are actives
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int_threshold = The integral will be not printed in they are bellow that
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'''
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from pyscf.pbc import ao2mo
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from pyscf.pbc import tools
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from pyscf.pbc.gto import ecp
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from pyscf.data import nist
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import h5py
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import scipy
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bielec_int_threshold = int_threshold
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natom = cell.natm
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nelec = cell.nelectron
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neleca,nelecb = cell.nelec
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atom_xyz = mf.cell.atom_coords()
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if not(mf.cell.unit.startswith(('B','b','au','AU'))):
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atom_xyz /= nist.BOHR # always convert to au
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strtype=h5py.special_dtype(vlen=str)
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atom_dset=qph5.create_dataset('nuclei/nucl_label',(natom,),dtype=strtype)
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for i in range(natom):
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atom_dset[i] = mf.cell.atom_pure_symbol(i)
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qph5.create_dataset('nuclei/nucl_coord',data=atom_xyz)
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qph5.create_dataset('nuclei/nucl_charge',data=mf.cell.atom_charges())
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print('n_atom per kpt', natom)
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print('num_elec per kpt', nelec)
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mo_coeff = mf.mo_coeff
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# Mo_coeff actif
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mo_k = np.array([c[:,cas_idx] for c in mo_coeff] if cas_idx is not None else mo_coeff)
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e_k = np.array([e[cas_idx] for e in mf.mo_energy] if cas_idx is not None else mf.mo_energy)
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Nk, nao, nmo = mo_k.shape
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print("n Kpts", Nk)
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print("n active Mos per kpt", nmo)
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print("n AOs per kpt", nao)
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naux = mf.with_df.auxcell.nao
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print("n df fitting functions", naux)
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#in old version: param << nelec*Nk, nmo*Nk, natom*Nk
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# ___ _
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# | ._ _|_ _ _ ._ _. | _ |_) o
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# _|_ | | |_ (/_ (_| | (_| | _> |_) |
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# _|
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#
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kconserv = tools.get_kconserv(cell, kpts)
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qph5.create_dataset('nuclei/kconserv',data=np.transpose(kconserv+1,(0,2,1)))
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kcon_test = np.zeros((Nk,Nk,Nk),dtype=int)
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for a in range(Nk):
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for b in range(Nk):
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for c in range(Nk):
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kcon_test[a,c,b] = kconserv[a,b,c]+1
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qph5.create_dataset('nuclei/kconserv_test',data=kcon_test)
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with open('K.qp','w') as outfile:
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for a in range(Nk):
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for b in range(Nk):
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for c in range(Nk):
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d = kconserv[a,b,c]
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outfile.write('%s %s %s %s\n' % (a+1,c+1,b+1,d+1))
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intfile=h5py.File(mf.with_df._cderi,'r')
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j3c = intfile.get('j3c')
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naosq = nao*nao
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naotri = (nao*(nao+1))//2
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j3ckeys = list(j3c.keys())
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j3ckeys.sort(key=lambda strkey:int(strkey))
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# in new(?) version of PySCF, there is an extra layer of groups before the datasets
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# datasets used to be [/j3c/0, /j3c/1, /j3c/2, ...]
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# datasets now are [/j3c/0/0, /j3c/1/0, /j3c/2/0, ...]
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j3clist = [j3c.get(i+'/0') for i in j3ckeys]
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if j3clist==[None]*len(j3clist):
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# if using older version, stop before last level
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j3clist = [j3c.get(i) for i in j3ckeys]
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nkinvsq = 1./np.sqrt(Nk)
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# dimensions are (kikj,iaux,jao,kao), where kikj is compound index of kpts i and j
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# output dimensions should be reversed (nao, nao, naux, nkptpairs)
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j3arr=np.array([(i.value.reshape([-1,nao,nao]) if (i.shape[1] == naosq) else makesq3(i.value,nao)) * nkinvsq for i in j3clist])
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nkpt_pairs = j3arr.shape[0]
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df_ao_tmp = np.zeros((nao,nao,naux,nkpt_pairs),dtype=np.complex128)
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if print_ao_ints_df:
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with open('D.qp','w') as outfile:
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pass
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with open('D.qp','a') as outfile:
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for k,kpt_pair in enumerate(j3arr):
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for iaux,dfbasfunc in enumerate(kpt_pair):
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for i,i0 in enumerate(dfbasfunc):
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for j,v in enumerate(i0):
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if (abs(v) > bielec_int_threshold):
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outfile.write('%s %s %s %s %s %s\n' % (i+1,j+1,iaux+1,k+1,v.real,v.imag))
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df_ao_tmp[i,j,iaux,k]=v
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qph5.create_dataset('ao_two_e_ints/df_ao_integrals_real',data=df_ao_tmp.real)
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qph5.create_dataset('ao_two_e_ints/df_ao_integrals_imag',data=df_ao_tmp.imag)
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if print_mo_ints_df:
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kpair_list=[]
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for i in range(Nk):
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for j in range(Nk):
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if(i>=j):
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kpair_list.append((i,j,idx2_tri((i,j))))
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j3mo = np.array([np.einsum('mij,ik,jl->mkl',j3arr[kij],mo_k[ki].conj(),mo_k[kj]) for ki,kj,kij in kpair_list])
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df_mo_tmp = np.zeros((nmo,nmo,naux,nkpt_pairs),dtype=np.complex128)
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with open('D_mo.qp','w') as outfile:
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pass
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with open('D_mo.qp','a') as outfile:
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for k,kpt_pair in enumerate(j3mo):
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for iaux,dfbasfunc in enumerate(kpt_pair):
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for i,i0 in enumerate(dfbasfunc):
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for j,v in enumerate(i0):
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if (abs(v) > bielec_int_threshold):
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outfile.write('%s %s %s %s %s %s\n' % (i+1,j+1,iaux+1,k+1,v.real,v.imag))
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df_mo_tmp[i,j,iaux,k]=v
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qph5.create_dataset('mo_two_e_ints/df_mo_integrals_real',data=df_mo_tmp.real)
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qph5.create_dataset('mo_two_e_ints/df_mo_integrals_imag',data=df_mo_tmp.imag)
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# eri_4d_ao = np.zeros((Nk,nao,Nk,nao,Nk,nao,Nk,nao), dtype=np.complex)
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# for d, kd in enumerate(kpts):
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# for c, kc in enumerate(kpts):
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# if c > d: break
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# idx2_cd = idx2_tri(c,d)
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# for b, kb in enumerate(kpts):
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# if b > d: break
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# a = kconserv[b,c,d]
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# if idx2_tri(a,b) > idx2_cd: continue
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# if ((c==d) and (a>b)): continue
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# ka = kpts[a]
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# v = mf.with_df.get_ao_eri(kpts=[ka,kb,kc,kd],compact=False).reshape((nao,)*4)
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# v *= 1./Nk
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# eri_4d_ao[a,:,b,:,c,:,d] = v
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#
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# eri_4d_ao = eri_4d_ao.reshape([Nk*nao]*4)
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with open('W.qp','w') as outfile:
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pass
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for d, kd in enumerate(kpts):
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for c, kc in enumerate(kpts):
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if c > d: break
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idx2_cd = idx2_tri((c,d))
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for b, kb in enumerate(kpts):
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if b > d: break
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a = kconserv[b,c,d]
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#if idx2_tri((a,b)) > idx2_cd: continue
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if a>d: continue
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#if ((c==d) and (a>b)): continue
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ka = kpts[a]
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with open('W.qp','a') as outfile:
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eri_4d_ao_kpt = mf.with_df.get_ao_eri(kpts=[ka,kb,kc,kd],compact=False).reshape((nao,)*4)
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eri_4d_ao_kpt *= 1./Nk
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for l in range(nao):
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ll=l+d*nao
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for j in range(nao):
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jj=j+c*nao
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if jj>ll: break
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idx2_jjll = idx2_tri((jj,ll))
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for k in range(nao):
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kk=k+b*nao
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if kk>ll: break
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for i in range(nao):
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ii=i+a*nao
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if idx2_tri((ii,kk)) > idx2_jjll: break
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if ((jj==ll) and (ii>kk)): break
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v=eri_4d_ao_kpt[i,k,j,l]
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if (abs(v) > bielec_int_threshold):
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outfile.write('%s %s %s %s %s %s\n' % (ii+1,jj+1,kk+1,ll+1,v.real,v.imag))
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def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
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print_ao_ints_bi=False,
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print_mo_ints_bi=False,
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@ -754,8 +947,9 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
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for b, kb in enumerate(kpts):
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if b > d: break
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a = kconserv[b,c,d]
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if idx2_tri((a,b)) > idx2_cd: continue
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if ((c==d) and (a>b)): continue
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#if idx2_tri((a,b)) > idx2_cd: continue
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if a > d: continue
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#if ((c==d) and (a>b)): continue
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ka = kpts[a]
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if print_ao_ints_bi:
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@ -52,9 +52,10 @@ subroutine run_ao_dump
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do kk=1,kl
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ki=kconserv(kl,kk,kj)
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if ((kl == kj) .and. (ki > kk)) cycle
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if (ki > kl) cycle
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!if ((kl == kj) .and. (ki > kk)) cycle
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call idx2_tri_int(ki,kk,kikk2)
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if (kikk2 > kjkl2) cycle
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!if (kikk2 > kjkl2) cycle
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if (ki < kk) then
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do i_ao=1,ao_num_per_kpt
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do j_ao=1,ao_num_per_kpt
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@ -72,7 +73,7 @@ subroutine run_ao_dump
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(1.d0,0.d0), ints_ik, ao_num_kpt_2, &
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ints_jl, ao_num_kpt_2, &
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(0.d0,0.d0), ints_ikjl, ao_num_kpt_2)
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print'((A),4(I4))','IJKL',ki,kj,kk,kl
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do il=1,ao_num_per_kpt
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l=il+(kl-1)*ao_num_per_kpt
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do ij=1,ao_num_per_kpt
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117
src/utils_complex/dump_ao_2e_from_df_all.irp.f
Normal file
117
src/utils_complex/dump_ao_2e_from_df_all.irp.f
Normal file
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@ -0,0 +1,117 @@
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program dump_ao_2e_from_df
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call run_ao_dump
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end
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subroutine run_ao_dump
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use map_module
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implicit none
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BEGIN_DOC
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! fill ao bielec integral map using 3-index df integrals
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END_DOC
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integer :: i,k,j,l
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integer :: ki,kk,kj,kl
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integer :: ii,ik,ij,il
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integer :: kikk2,kjkl2,jl2,ik2
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integer :: i_ao,j_ao,i_df
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complex*16,allocatable :: ints_ik(:,:,:), ints_jl(:,:,:), ints_ikjl(:,:,:,:)
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complex*16 :: integral,intmap, get_ao_two_e_integral_complex
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double precision :: tmp_re,tmp_im
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integer :: ao_num_kpt_2
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logical :: use_map1
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integer(keY_kind) :: idx_tmp
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double precision :: sign
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ao_num_kpt_2 = ao_num_per_kpt * ao_num_per_kpt
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allocate( ints_jl(ao_num_per_kpt,ao_num_per_kpt,df_num))
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do kl=1, kpt_num
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do kj=1, kpt_num
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call idx2_tri_int(kj,kl,kjkl2)
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if (kj < kl) then
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do i_ao=1,ao_num_per_kpt
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do j_ao=1,ao_num_per_kpt
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do i_df=1,df_num
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ints_jl(i_ao,j_ao,i_df) = dconjg(df_ao_integrals_complex(j_ao,i_ao,i_df,kjkl2))
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enddo
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enddo
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enddo
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else
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ints_jl = df_ao_integrals_complex(:,:,:,kjkl2)
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endif
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allocate( &
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ints_ik(ao_num_per_kpt,ao_num_per_kpt,df_num), &
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ints_ikjl(ao_num_per_kpt,ao_num_per_kpt,ao_num_per_kpt,ao_num_per_kpt) &
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)
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do kk=1,kpt_num
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ki=kconserv(kl,kk,kj)
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! if ((kl == kj) .and. (ki > kk)) cycle
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call idx2_tri_int(ki,kk,kikk2)
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! if (kikk2 > kjkl2) cycle
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if (ki < kk) then
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do i_ao=1,ao_num_per_kpt
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do j_ao=1,ao_num_per_kpt
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do i_df=1,df_num
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ints_ik(i_ao,j_ao,i_df) = dconjg(df_ao_integrals_complex(j_ao,i_ao,i_df,kikk2))
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enddo
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enddo
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enddo
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! ints_ik = conjg(reshape(df_mo_integral_array(:,:,:,kikk2),(/mo_num_per_kpt,mo_num_per_kpt,df_num/),order=(/2,1,3/)))
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else
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ints_ik = df_ao_integrals_complex(:,:,:,kikk2)
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endif
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call zgemm('N','T', ao_num_kpt_2, ao_num_kpt_2, df_num, &
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(1.d0,0.d0), ints_ik, ao_num_kpt_2, &
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ints_jl, ao_num_kpt_2, &
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(0.d0,0.d0), ints_ikjl, ao_num_kpt_2)
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print'((A),4(I4))','IJKL',ki,kj,kk,kl
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do il=1,ao_num_per_kpt
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l=il+(kl-1)*ao_num_per_kpt
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do ij=1,ao_num_per_kpt
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j=ij+(kj-1)*ao_num_per_kpt
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! if (j>l) exit
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call idx2_tri_int(j,l,jl2)
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do ik=1,ao_num_per_kpt
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k=ik+(kk-1)*ao_num_per_kpt
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! if (k>l) exit
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do ii=1,ao_num_per_kpt
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i=ii+(ki-1)*ao_num_per_kpt
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! if ((j==l) .and. (i>k)) exit
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! call idx2_tri_int(i,k,ik2)
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! if (ik2 > jl2) exit
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integral = ints_ikjl(ii,ik,ij,il)
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intmap = get_ao_two_e_integral_complex(i,j,k,l,ao_integrals_map,ao_integrals_map_2)
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! print*,i,k,j,l,real(integral),imag(integral)
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if ((cdabs(integral) + cdabs(intmap)) < ao_integrals_threshold) then
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cycle
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endif
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if (cdabs(integral-intmap) < 1.d-14) then
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cycle
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!print'(4(I4),4(E15.7))',i,j,k,l,integral,intmap
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else
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print'(4(I4),4(E15.7),(A))',i,j,k,l,integral,intmap,'***'
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endif
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enddo !ii
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enddo !ik
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enddo !ij
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enddo !il
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enddo !kk
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deallocate( &
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ints_ik, &
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ints_ikjl &
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)
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enddo !kj
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enddo !kl
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deallocate( ints_jl )
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end
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