mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-14 20:11:56 +02:00
cholesky converter fixes
This commit is contained in:
Kevin Gasperich
parent
1a9a6b240d
commit
0335f08082
@ -46,6 +46,13 @@ def make_reim_identity_kblocks(nk,nm,na=None):
|
||||
kblocks = np.tile(single_block,[nk, 1, 1, 1])
|
||||
return kblocks
|
||||
|
||||
def make_reim_identity_block_diag(nk,nm,na=None):
|
||||
from scipy.linalg import block_diag
|
||||
kblocks = make_reim_identity_kblocks(nk,nm,na).view(dtype=np.complex128).squeeze()
|
||||
kblockdiag = block_diag(*kblocks).view(dtype=np.float64).reshape((nk*nm,nk*na,2))
|
||||
print(f'kblockdiag.shape = {kblockdiag.shape}')
|
||||
return kblockdiag
|
||||
|
||||
def flatten(l):
|
||||
res = []
|
||||
for i in l:
|
||||
@ -193,15 +200,16 @@ def convert_mol(filename,qph5path):
|
||||
|
||||
def convert_kpts_cd(filename,qph5path,qmcpack=True,is_ao=True):
|
||||
import json
|
||||
from scipy.linalg import block_diag
|
||||
|
||||
ezfio.set_file(filename)
|
||||
ezfio.set_nuclei_is_complex(True)
|
||||
# Dummy atom since AFQMC h5 has no atom information
|
||||
nucl_num = 1
|
||||
ezfio.set_nuclei_nucl_num(nucl_num)
|
||||
ezfio.set_nuclei_nucl_charge([0.]*nucl_num)
|
||||
ezfio.set_nuclei_nucl_coord( [ [0.], [0.], [0.] ]*nucl_num )
|
||||
ezfio.set_nuclei_nucl_label( ['He'] * nucl_num )
|
||||
#nucl_num = 1
|
||||
#ezfio.set_nuclei_nucl_num(nucl_num)
|
||||
#ezfio.set_nuclei_nucl_charge([0.]*nucl_num)
|
||||
#ezfio.set_nuclei_nucl_coord( [ [0.], [0.], [0.] ]*nucl_num )
|
||||
#ezfio.set_nuclei_nucl_label( ['He'] * nucl_num )
|
||||
with h5py.File(qph5path,'r') as qph5:
|
||||
kpt_num = qph5['Hamiltonian/KPoints'][()].shape[0]
|
||||
ham_dims = qph5['Hamiltonian/dims'][()]
|
||||
@ -239,8 +247,8 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True,is_ao=True):
|
||||
ezfio.set_nuclei_kpt_pair_num(kpt_pair_num)
|
||||
# don't multiply nuclei by kpt_num
|
||||
# work in k-space, not in equivalent supercell
|
||||
nucl_num_per_kpt = nucl_num
|
||||
ezfio.set_nuclei_nucl_num(nucl_num_per_kpt)
|
||||
#nucl_num_per_kpt = nucl_num
|
||||
#ezfio.set_nuclei_nucl_num(nucl_num_per_kpt)
|
||||
# these are totals (kpt_num * num_per_kpt)
|
||||
# need to change if we want to truncate orbital space within pyscf
|
||||
#if is_ao:
|
||||
@ -263,6 +271,29 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True,is_ao=True):
|
||||
# #
|
||||
##########################################
|
||||
#TODO
|
||||
nucl_num = 1
|
||||
ezfio.set_nuclei_nucl_num(nucl_num)
|
||||
ezfio.set_nuclei_nucl_charge([0.]*nucl_num)
|
||||
ezfio.set_nuclei_nucl_coord( [ [0.], [0.], [0.] ]*nucl_num )
|
||||
ezfio.set_nuclei_nucl_label( ['He'] * nucl_num )
|
||||
nucl_num_per_kpt = nucl_num
|
||||
ezfio.set_nuclei_nucl_num(nucl_num_per_kpt)
|
||||
ezfio.set_nuclei_io_kpt_symm('Read')
|
||||
ezfio.set_ao_basis_ao_basis("dummy basis")
|
||||
|
||||
#nucleus on which each AO is centered
|
||||
ao_nucl = [1 for i in range(ao_num_per_kpt)]*kpt_num
|
||||
ezfio.set_ao_basis_ao_nucl(ao_nucl)
|
||||
|
||||
|
||||
#Just need one (can clean this up later)
|
||||
ao_prim_num_max = 5
|
||||
|
||||
d = [ [0] *ao_prim_num_max]*ao_num_tot
|
||||
ezfio.set_ao_basis_ao_prim_num([ao_prim_num_max]*ao_num_tot)
|
||||
ezfio.set_ao_basis_ao_power(d)
|
||||
ezfio.set_ao_basis_ao_coef(d)
|
||||
ezfio.set_ao_basis_ao_expo(d)
|
||||
##########################################
|
||||
# #
|
||||
# MOCoeff #
|
||||
@ -274,6 +305,7 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True,is_ao=True):
|
||||
#mo_coef_kpts = np.tile(coef_per_kpt,[kpt_num, 1, 1, 1])
|
||||
#qph5.create_dataset('mo_basis/mo_coef_kpts',data=make_reim_identity_kblocks(kpt_num, mo_num_per_kpt, ao_num_per_kpt))
|
||||
ezfio.set_mo_basis_mo_coef_kpts(make_reim_identity_kblocks(kpt_num, mo_num_per_kpt, ao_num_per_kpt))
|
||||
ezfio.set_mo_basis_mo_coef_complex(make_reim_identity_block_diag(kpt_num, mo_num_per_kpt, ao_num_per_kpt))
|
||||
|
||||
##########################################
|
||||
# #
|
||||
@ -334,21 +366,25 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True,is_ao=True):
|
||||
#TODO
|
||||
with h5py.File(qph5path,'r') as qph5:
|
||||
#kconserv = qph5['nuclei/kconserv'][()].tolist()
|
||||
#TODO: change this after rmg is fixed
|
||||
#minusk = qph5['Hamiltonian']['MinusK'][:]+1
|
||||
minusk = qph5['Hamiltonian']['MinusK'][:]+1
|
||||
QKTok2 = qph5['Hamiltonian']['QKTok2'][:]+1
|
||||
minusk = QKTok2[:,0]
|
||||
#TODO: change this after rmg is fixed
|
||||
#minusk = QKTok2[:,0]
|
||||
kconserv = kconserv_p_from_qkk2_mk(QKTok2-1,minusk-1)+1
|
||||
unique_kpt_num = len(qph5['Hamiltonian']['KPFactorized'])
|
||||
unique_k_idx = []
|
||||
for i in qph5['Hamiltonian']['KPFactorized'].keys():
|
||||
unique_k_idx.append(int(i[1:])+1)
|
||||
kpt_sparse_map = np.zeros(kpt_num)
|
||||
unique_k_idx.sort()
|
||||
kpt_sparse_map = np.zeros(kpt_num,dtype=int)
|
||||
isparse=0
|
||||
#TODO: make robust: this assumes that for each pair, the one with data has a lower index
|
||||
for i in range(kpt_num):
|
||||
if i+1 in unique_k_idx:
|
||||
kpt_sparse_map[i] = i+1
|
||||
kpt_sparse_map[i] = isparse+1
|
||||
isparse += 1
|
||||
else:
|
||||
kpt_sparse_map[i] = -minusk[i]
|
||||
kpt_sparse_map[i] = -kpt_sparse_map[minusk[i]-1]
|
||||
ezfio.set_nuclei_kconserv(kconserv)
|
||||
ezfio.set_nuclei_io_kconserv('Read')
|
||||
ezfio.set_nuclei_minusk(minusk)
|
||||
@ -366,10 +402,18 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True,is_ao=True):
|
||||
|
||||
# should this be in ao_basis? ao_two_e_ints?
|
||||
with h5py.File(qph5path,'r') as qph5:
|
||||
nchol_per_kpt = qph5['Hamiltonian']['NCholPerKP'][:]
|
||||
print(nchol_per_kpt)
|
||||
nchol_per_kpt = nchol_per_kpt[nchol_per_kpt != 0]
|
||||
nchol_per_kpt_all = qph5['Hamiltonian']['NCholPerKP'][:]
|
||||
print(nchol_per_kpt_all)
|
||||
#nchol_per_kpt = nchol_per_kpt_all[nchol_per_kpt_all != 0]
|
||||
nchol_per_kpt = nchol_per_kpt_all[np.array(unique_k_idx,dtype=int)-1]
|
||||
print(nchol_per_kpt)
|
||||
print(unique_k_idx)
|
||||
#for i in range(kpt_num):
|
||||
# if i+1 in unique_k_idx:
|
||||
# print('* ',i,nchol_per_kpt_all[i])
|
||||
# else:
|
||||
# print(' ',i,nchol_per_kpt_all[i])
|
||||
|
||||
nchol_per_kpt_max = max(nchol_per_kpt)
|
||||
ezfio.set_ao_two_e_ints_chol_num(nchol_per_kpt)
|
||||
ezfio.set_ao_two_e_ints_chol_num_max(nchol_per_kpt_max)
|
||||
@ -378,11 +422,16 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True,is_ao=True):
|
||||
ezfio.set_ao_two_e_ints_io_chol_ao_integrals('Read')
|
||||
#ao_chol_two_e_ints = np.zeros((2, ao_num_per_kpt, ao_num_per_kpt, nchol_per_kpt_max, kpt_num, len(nchol_per_kpt)))
|
||||
L_list = []
|
||||
for i in range(len(nchol_per_kpt)):
|
||||
L = qph5['Hamiltonian']['KPFactorized'][f'L{i}'][:]
|
||||
L.reshape(kpt_num, ao_num_per_kpt, ao_num_per_kpt, nchol_per_kpt[i], 2)
|
||||
L = np.einsum("ijklm->ilkjm", A, B)
|
||||
L_list.append(L)
|
||||
L_all = np.zeros((unique_kpt_num, kpt_num, ao_num_per_kpt, ao_num_per_kpt, nchol_per_kpt_max,2),dtype=np.float64)
|
||||
print(kpt_sparse_map)
|
||||
print(np.array(unique_k_idx)-1)
|
||||
for i in range(unique_kpt_num):
|
||||
ki = unique_k_idx[i]-1
|
||||
print(i, ki)
|
||||
L_i = qph5[f'Hamiltonian/KPFactorized/L{ki}'][()].reshape((kpt_num, ao_num_per_kpt, ao_num_per_kpt, nchol_per_kpt[kpt_sparse_map[ki]-1], 2))
|
||||
#L.reshape(kpt_num, ao_num_per_kpt, ao_num_per_kpt, nchol_per_kpt[i], 2)
|
||||
#L = np.einsum("ijklm->ilkjm", A, B)
|
||||
L_all[i,:,:,:,:nchol_per_kpt[kpt_sparse_map[ki]-1],:] = L_i
|
||||
|
||||
#(6, 5184, 2)
|
||||
"""
|
||||
@ -393,9 +442,10 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True,is_ao=True):
|
||||
for kpt_idx in range(kpt_num):
|
||||
ao_chol_two_e_ints[cmplx][ao_idx_i][ao_idx_j][chol_idx][kpt_idx][i] = L[kpt_idx][ao_idx_i][ao_idx_j][chol_idx][cmplx]
|
||||
"""
|
||||
ao_chol_two_e_ints = np.vstack(L_list)
|
||||
ao_chol_two_e_ints = ao_chol_two_e_ints.transpose()
|
||||
ezfio.set_chol_ao_integrals_complex(ao_chol_two_e_ints)
|
||||
#ao_chol_two_e_ints = np.vstack(L_list)
|
||||
#ao_chol_two_e_ints = ao_chol_two_e_ints.transpose()
|
||||
#TODO: check dims/reshape/transpose
|
||||
ezfio.set_ao_two_e_ints_chol_ao_integrals_complex(L_all)
|
||||
|
||||
#(2,ao_basis.ao_num_per_kpt,ao_basis.ao_num_per_kpt,ao_two_e_ints.chol_num_max,nuclei.kpt_num,nuclei.unique_kpt_num#)
|
||||
"""
|
||||
|
||||
@ -358,6 +358,11 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_in_map ]
|
||||
print*, 'AO integrals provided from 3-index ao ints (periodic)'
|
||||
ao_two_e_integrals_in_map = .True.
|
||||
return
|
||||
else if (read_chol_ao_integrals) then
|
||||
call ao_map_fill_from_chol
|
||||
print*, 'AO integrals provided from 3-index Cholesky ao ints (periodic)'
|
||||
ao_two_e_integrals_in_map = .True.
|
||||
return
|
||||
else
|
||||
print*,'calculation of periodic AOs not implemented'
|
||||
stop -1
|
||||
|
||||
Loading…
Reference in New Issue
Block a user