def ao2mo_(casscf, mo): t0 = (time.clock(), time.time()) log = logger.Logger(casscf.stdout, casscf.verbose) # using dm=[], a hacky call to dfhf.get_jk, to generate casscf._cderi dfhf.get_jk_(casscf, casscf.mol, []) if log.verbose >= logger.DEBUG1: t1 = log.timer('Generate density fitting integrals', *t0) if hasattr(casscf._scf, '_tag_df') and casscf._scf._tag_df: eris = _ERIS(casscf, mo) else: # Only approximate the orbital rotation, call the 4-center integral # transformation. CASSCF is exact. eris = mc_ao2mo._ERIS(casscf, mo, 'incore', level=2) t0 = (time.clock(), time.time()) mo = numpy.asarray(mo, order='F') nao, nmo = mo.shape ncore = casscf.ncore eris.j_pc = numpy.zeros((nmo,ncore)) k_cp = numpy.zeros((ncore,nmo)) fmmm = _ao2mo._fpointer('AO2MOmmm_nr_s2_iltj') fdrv = _ao2mo.libao2mo.AO2MOnr_e2_drv ftrans = _ao2mo._fpointer('AO2MOtranse2_nr_s2') bufs1 = numpy.empty((dfhf.BLOCKDIM,nmo,nmo)) with df.load(casscf._cderi) as feri: for b0, b1 in dfhf.prange(0, casscf._naoaux, dfhf.BLOCKDIM): eri1 = numpy.asarray(feri[b0:b1], order='C') buf = bufs1[:b1-b0] if log.verbose >= logger.DEBUG1: t1 = log.timer('load buf %d:%d'%(b0,b1), *t1) fdrv(ftrans, fmmm, buf.ctypes.data_as(ctypes.c_void_p), eri1.ctypes.data_as(ctypes.c_void_p), mo.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(b1-b0), ctypes.c_int(nao), ctypes.c_int(0), ctypes.c_int(nmo), ctypes.c_int(0), ctypes.c_int(nmo), ctypes.c_void_p(0), ctypes.c_int(0)) if log.verbose >= logger.DEBUG1: t1 = log.timer('transform [%d:%d]'%(b0,b1), *t1) bufd = numpy.einsum('kii->ki', buf) eris.j_pc += numpy.einsum('ki,kj->ij', bufd, bufd[:,:ncore]) k_cp += numpy.einsum('kij,kij->ij', buf[:,:ncore], buf[:,:ncore]) if log.verbose >= logger.DEBUG1: t1 = log.timer('j_pc and k_pc', *t1) eri1 = None eris.k_pc = k_cp.T.copy() log.timer('ao2mo density fit part', *t0) return eris
def ao2mo(self, mo): t0 = (time.clock(), time.time()) ncore = self.ncore log = pyscf.lib.logger.Logger(self.stdout, self.verbose) # using dm=[], a hacky call to dfhf.get_jk, to generate self._cderi self.get_jk(self.mol, []) if log.verbose >= pyscf.lib.logger.DEBUG1: t1 = log.timer('Generate density fitting integrals', *t0) eris = mc_ao2mo._ERIS(self, mo, 'incore', level=2) t0 = (time.clock(), time.time()) mo = numpy.asarray(mo, order='F') nao, nmo = mo.shape eris.j_pc = numpy.zeros((nmo,ncore)) k_cp = numpy.zeros((ncore,nmo)) fmmm = _ao2mo._fpointer('AO2MOmmm_nr_s2_iltj') fdrv = _ao2mo.libao2mo.AO2MOnr_e2_drv ftrans = _ao2mo._fpointer('AO2MOtranse2_nr_s2kl') bufs1 = numpy.empty((dfhf.BLOCKDIM,nmo,nmo)) with df.load(self._cderi) as feri: for b0, b1 in dfhf.prange(0, self._naoaux, dfhf.BLOCKDIM): eri1 = numpy.array(feri[b0:b1], copy=False) buf = bufs1[:b1-b0] if log.verbose >= pyscf.lib.logger.DEBUG1: t1 = log.timer('load buf %d:%d'%(b0,b1), *t1) fdrv(ftrans, fmmm, buf.ctypes.data_as(ctypes.c_void_p), eri1.ctypes.data_as(ctypes.c_void_p), mo.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(b1-b0), ctypes.c_int(nao), ctypes.c_int(0), ctypes.c_int(nmo), ctypes.c_int(0), ctypes.c_int(nmo), ctypes.c_void_p(0), ctypes.c_int(0)) if log.verbose >= pyscf.lib.logger.DEBUG1: t1 = log.timer('transform [%d:%d]'%(b0,b1), *t1) bufd = numpy.einsum('kii->ki', buf).copy() #:eris.j_pc += numpy.einsum('ki,kj->ij', bufd, bufd[:,:ncore]) pyscf.lib.dot(bufd.T, numpy.asarray(bufd[:,:ncore],order='C'), 1, eris.j_pc, 1) k_cp += numpy.einsum('kij,kij->ij', buf[:,:ncore], buf[:,:ncore]) if log.verbose >= pyscf.lib.logger.DEBUG1: t1 = log.timer('j_pc and k_pc', *t1) eri1 = None eris.k_pc = k_cp.T.copy() log.timer('ao2mo density fit part', *t0) return eris
def ao2mo(self, mo_coeff): log = logger.Logger(self.stdout, self.verbose) # the exact integral transformation eris = casscf_class.ao2mo(self, mo_coeff) # using dm=[], a hacky call to dfhf.get_jk, to generate self._cderi dfhf.get_jk_(self, self.mol, []) # Add the approximate diagonal term for orbital hessian t0 = (time.clock(), time.time()) mo = numpy.asarray(mo_coeff, order='F') nao, nmo = mo.shape ncore = self.ncore eris.j_pc = numpy.zeros((nmo,ncore)) k_cp = numpy.zeros((ncore,nmo)) fmmm = _ao2mo._fpointer('AO2MOmmm_nr_s2_iltj') fdrv = _ao2mo.libao2mo.AO2MOnr_e2_drv ftrans = _ao2mo._fpointer('AO2MOtranse2_nr_s2') bufs1 = numpy.empty((dfhf.BLOCKDIM,nmo,nmo)) with df.load(self._cderi) as feri: for b0, b1 in dfhf.prange(0, self._naoaux, dfhf.BLOCKDIM): eri1 = numpy.asarray(feri[b0:b1], order='C') buf = bufs1[:b1-b0] if log.verbose >= logger.DEBUG1: t1 = log.timer('load buf %d:%d'%(b0,b1), *t1) fdrv(ftrans, fmmm, buf.ctypes.data_as(ctypes.c_void_p), eri1.ctypes.data_as(ctypes.c_void_p), mo.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(b1-b0), ctypes.c_int(nao), ctypes.c_int(0), ctypes.c_int(nmo), ctypes.c_int(0), ctypes.c_int(nmo), ctypes.c_void_p(0), ctypes.c_int(0)) if log.verbose >= logger.DEBUG1: t1 = log.timer('transform [%d:%d]'%(b0,b1), *t1) bufd = numpy.einsum('kii->ki', buf) eris.j_pc += numpy.einsum('ki,kj->ij', bufd, bufd[:,:ncore]) k_cp += numpy.einsum('kij,kij->ij', buf[:,:ncore], buf[:,:ncore]) if log.verbose >= logger.DEBUG1: t1 = log.timer('j_pc and k_pc', *t1) eri1 = None eris.k_pc = k_cp.T.copy() log.timer('ao2mo density fit part', *t0) return eris
def ao2mo(self, mo): ncore = self.ncore #self._cderi = None # FIXME? leave as much memory as possible for mc_ao2mo eris = mc_ao2mo._ERIS(self, mo, 'incore', 2) # using dm=[], a hacky call to dfhf.get_jk, to generate self._cderi t0 = (time.clock(), time.time()) log = pyscf.lib.logger.Logger(self.stdout, self.verbose) self.get_jk(self.mol, []) if log.verbose >= pyscf.lib.logger.DEBUG1: t1 = log.timer('Generate density fitting integrals', *t0) mo = numpy.asarray(mo, order='F') nao, nmo = mo.shape eris.j_cp = numpy.zeros((ncore,nmo)) eris.k_cp = numpy.zeros((ncore,nmo)) fmmm = _ao2mo._fpointer('AO2MOmmm_nr_s2_iltj') fdrv = _ao2mo.libao2mo.AO2MOnr_e2_drv ftrans = _ao2mo._fpointer('AO2MOtranse2_nr_s2kl') with df.load(self._cderi) as feri: for b0, b1 in dfhf.prange(0, self._naoaux, dfhf.BLOCKDIM): eri1 = numpy.array(feri[b0:b1], copy=False) buf = numpy.empty((b1-b0,nmo,nmo)) if log.verbose >= pyscf.lib.logger.DEBUG1: t1 = log.timer('load buf %d:%d'%(b0,b1), *t1) fdrv(ftrans, fmmm, buf.ctypes.data_as(ctypes.c_void_p), eri1.ctypes.data_as(ctypes.c_void_p), mo.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(b1-b0), ctypes.c_int(nao), ctypes.c_int(0), ctypes.c_int(nmo), ctypes.c_int(0), ctypes.c_int(nmo), ctypes.c_void_p(0), ctypes.c_int(0)) if log.verbose >= pyscf.lib.logger.DEBUG1: t1 = log.timer('transform [%d:%d]'%(b0,b1), *t1) bufd = numpy.einsum('kii->ki', buf).copy() #:eris.j_cp += numpy.einsum('ki,kj->ij', bufd[:,:ncore], bufd) pyscf.lib.dot(bufd[:,:ncore].T.copy(), bufd, 1, eris.j_cp, 1) eris.k_cp += numpy.einsum('kij,kij->ij', buf[:,:ncore], buf[:,:ncore]) if log.verbose >= pyscf.lib.logger.DEBUG1: t1 = log.timer('j_cp and k_cp', *t1) return eris
def ao2mo_aaaa(casscf, mo): dfhf.get_jk_(casscf, casscf.mol, []) nao, nmo = mo.shape buf = numpy.empty((casscf._naoaux,nmo*(nmo+1)//2)) mo = numpy.asarray(mo, order='F') fmmm = _ao2mo._fpointer('AO2MOmmm_nr_s2_s2') fdrv = _ao2mo.libao2mo.AO2MOnr_e2_drv ftrans = _ao2mo._fpointer('AO2MOtranse2_nr_s2') with df.load(casscf._cderi) as feri: for b0, b1 in dfhf.prange(0, casscf._naoaux, dfhf.BLOCKDIM): eri1 = numpy.asarray(feri[b0:b1], order='C') fdrv(ftrans, fmmm, buf[b0:b1].ctypes.data_as(ctypes.c_void_p), eri1.ctypes.data_as(ctypes.c_void_p), mo.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(b1-b0), ctypes.c_int(nao), ctypes.c_int(0), ctypes.c_int(nmo), ctypes.c_int(0), ctypes.c_int(nmo), ctypes.c_void_p(0), ctypes.c_int(0)) eri1 = None eri = pyscf.lib.dot(buf.T, buf) return eri
def __init__(self, casscf, mo): assert(casscf._scf._tag_df) import gc gc.collect() log = logger.Logger(casscf.stdout, casscf.verbose) mol = casscf.mol nao, nmo = mo.shape ncore = casscf.ncore ncas = casscf.ncas nocc = ncore + ncas naoaux = casscf._naoaux mem_incore, mem_outcore, mem_basic = _mem_usage(ncore, ncas, nmo) mem_now = pyscf.lib.current_memory()[0] max_memory = max(3000, casscf.max_memory*.9-mem_now) if max_memory < mem_basic: log.warn('Calculation needs %d MB memory, over CASSCF.max_memory (%d MB) limit', (mem_basic+mem_now)/.9, casscf.max_memory) t0 = (time.clock(), time.time()) self._tmpfile = tempfile.NamedTemporaryFile() self.feri = h5py.File(self._tmpfile.name, 'w') self.ppaa = self.feri.create_dataset('ppaa', (nmo,nmo,ncas,ncas), 'f8') self.papa = self.feri.create_dataset('papa', (nmo,ncas,nmo,ncas), 'f8') self.j_pc = numpy.zeros((nmo,ncore)) k_cp = numpy.zeros((ncore,nmo)) mo = numpy.asarray(mo, order='F') _tmpfile1 = tempfile.NamedTemporaryFile() fxpp = h5py.File(_tmpfile1.name) bufpa = numpy.empty((naoaux,nmo,ncas)) bufs1 = numpy.empty((dfhf.BLOCKDIM,nmo,nmo)) fmmm = _ao2mo._fpointer('AO2MOmmm_nr_s2_iltj') fdrv = _ao2mo.libao2mo.AO2MOnr_e2_drv ftrans = _ao2mo._fpointer('AO2MOtranse2_nr_s2') t2 = t1 = t0 fxpp_keys = [] with df.load(casscf._cderi) as feri: for b0, b1 in dfhf.prange(0, naoaux, dfhf.BLOCKDIM): eri1 = numpy.asarray(feri[b0:b1], order='C') if log.verbose >= logger.DEBUG1: t2 = log.timer('load buf %d:%d'%(b0,b1), *t2) bufpp = bufs1[:b1-b0] fdrv(ftrans, fmmm, bufpp.ctypes.data_as(ctypes.c_void_p), eri1.ctypes.data_as(ctypes.c_void_p), mo.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(b1-b0), ctypes.c_int(nao), ctypes.c_int(0), ctypes.c_int(nmo), ctypes.c_int(0), ctypes.c_int(nmo), ctypes.c_void_p(0), ctypes.c_int(0)) fxpp_keys.append([str(b0), b0, b1]) fxpp[str(b0)] = bufpp.transpose(1,2,0) bufpa[b0:b1] = bufpp[:,:,ncore:nocc] bufd = numpy.einsum('kii->ki', bufpp) self.j_pc += numpy.einsum('ki,kj->ij', bufd, bufd[:,:ncore]) k_cp += numpy.einsum('kij,kij->ij', bufpp[:,:ncore], bufpp[:,:ncore]) if log.verbose >= logger.DEBUG1: t1 = log.timer('j_pc and k_pc', *t1) eri1 = None self.k_pc = k_cp.T.copy() bufs1 = bufpp = None t1 = log.timer('density fitting ao2mo pass1', *t0) mem_now = pyscf.lib.current_memory()[0] nblk = int(max(8, min(nmo, ((max_memory-mem_now)*1e6/8-bufpa.size)/(ncas**2*nmo)))) bufs1 = numpy.empty((nblk,ncas,nmo,ncas)) dgemm = pyscf.lib.numpy_helper._dgemm for p0, p1 in prange(0, nmo, nblk): #tmp = numpy.dot(bufpa[:,p0:p1].reshape(naoaux,-1).T, # bufpa.reshape(naoaux,-1)) tmp = bufs1[:p1-p0] dgemm('T', 'N', (p1-p0)*ncas, nmo*ncas, naoaux, bufpa.reshape(naoaux,-1), bufpa.reshape(naoaux,-1), tmp.reshape(-1,nmo*ncas), 1, 0, p0*ncas, 0, 0) self.papa[p0:p1] = tmp.reshape(p1-p0,ncas,nmo,ncas) bufaa = bufpa[:,ncore:nocc,:].copy().reshape(-1,ncas**2) bufs1 = bufpa = None t1 = log.timer('density fitting papa pass2', *t1) mem_now = pyscf.lib.current_memory()[0] nblk = int(max(8, min(nmo, (max_memory-mem_now)*1e6/8/(nmo*naoaux+ncas**2*nmo)))) bufs1 = numpy.empty((nblk,nmo,naoaux)) bufs2 = numpy.empty((nblk,nmo,ncas,ncas)) for p0, p1 in prange(0, nmo, nblk): nrow = p1 - p0 buf = bufs1[:nrow] tmp = bufs2[:nrow].reshape(-1,ncas**2) col0 = 0 for key, col0, col1 in fxpp_keys: buf[:nrow,:,col0:col1] = fxpp[key][p0:p1] pyscf.lib.dot(buf.reshape(-1,naoaux), bufaa, 1, tmp) self.ppaa[p0:p1] = tmp.reshape(p1-p0,nmo,ncas,ncas) bufs1 = bufs2 = buf = None t1 = log.timer('density fitting ppaa pass2', *t1) fxpp.close() self.feri.flush() dm_core = numpy.dot(mo[:,:ncore], mo[:,:ncore].T) vj, vk = casscf.get_jk(mol, dm_core) self.vhf_c = reduce(numpy.dot, (mo.T, vj*2-vk, mo)) t0 = log.timer('density fitting ao2mo', *t0)