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restart tested
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Qiaohong Wang committed Apr 25, 2024
1 parent 369cf72 commit ded8d0f
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Showing 2 changed files with 137 additions and 24 deletions.
9 changes: 0 additions & 9 deletions my_pyscf/mcscf/lasci_sync.py
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Original file line number Diff line number Diff line change
Expand Up @@ -251,15 +251,6 @@ def my_callback (x):
return converged, e_tot, e_states, mo_energy, mo_coeff, e_cas, ci1, h2eff_sub, veff

def ci_cycle (las, mo, ci0, veff, h2eff_sub, casdm1frs, log):
#########edits#########
if not os.path.exists("../RDMS"):
with h5py.File('h1eff_sub.h5', 'w') as f:
f.create_dataset('h1eff', data=h1eff_sub)

with h5py.File('h2eff_sub.h5', 'w') as f:
f.create_dataset('h2eff', data=h2eff_sub)
########################

if ci0 is None: ci0 = [None for idx in range (las.nfrags)]
# CI problems
t1 = (lib.logger.process_clock(), lib.logger.perf_counter())
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152 changes: 137 additions & 15 deletions my_pyscf/mcscf/lasscf_rdm.py
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Original file line number Diff line number Diff line change
Expand Up @@ -2,6 +2,7 @@
# localized active subspace is decoupled from orbital rotation and the kernel
# for obtaining RDMs given LAS Hamiltonians can be subclassed arbitrarily
import h5py
import os
import time
import numpy as np
from scipy import linalg, sparse
Expand Down Expand Up @@ -117,25 +118,14 @@ def get_init_guess_rdm (las, mo_coeff=None, h2eff_sub=None):
def _ddm (dm1frs0, dm1frs1):
return np.concatenate ([(d1 - d0).ravel () for d1, d0 in zip (dm1frs0, dm1frs1)])

class LASSCF_rdm(lasci.LASCINoSymm):
#no extra init function since we inherit everything from this class

def rdm_cycle (las, mo_coeff, casdm1frs, veff, h2eff_sub, log, max_cycle_rdmjk=3, conv_tol_rdmjkddm=3e-4,
conv_tol_rdmjkde=1e-8):
def rdm_cycle (las, mo_coeff, casdm1frs, veff, h2eff_sub, log, max_cycle_rdmjk=3, conv_tol_rdmjkddm=3e-4,conv_tol_rdmjkde=1e-8):
''' "fcibox.kernel" should return e_cas, (casdm1rs, casdm2r) '''
def get_veff (my_casdm1frs):
casdm1fs = las.make_casdm1s_sub (casdm1frs=my_casdm1frs)
my_veff = las.get_veff (dm1s=las.make_rdm1 (mo_coeff=mo_coeff, casdm1s_sub=casdm1fs))
my_veff = las.split_veff (my_veff, h2eff_sub, mo_coeff=mo_coeff, casdm1s_sub=casdm1fs)
return my_veff
################edits#############
if os.path.exists("../RDMS"):
with h5py.File("../RDMS/casdm1frs.h5", 'r') as f:
casdm1frs = f['data'][:]
else:
casdm1frs = casdm1frs
##todo: incorporate orbtals, look into dumb_chk
########################################
converged = False
e_cas, fakeci = lasci_sync.ci_cycle (las, mo_coeff, None, veff, h2eff_sub, casdm1frs, log)
casdm1frs = [f[0] for f in fakeci]
Expand Down Expand Up @@ -168,7 +158,20 @@ def get_veff (my_casdm1frs):
return e_cas, casdm1frs, casdm2fr, converged

def kernel (las, mo_coeff=None, casdm1frs=None, casdm2fr=None, conv_tol_grad=1e-4, verbose=lib.logger.NOTE):
if mo_coeff is None: mo_coeff = las.mo_coeff
if mo_coeff is None: mo_coeff = las.mo_coeff#this would be our initial guess orbital,save
################
if not os.path.exists("../orbital"):
os.makedirs("../orbital")
file_path = os.path.join("../orbital", 'guessOrb.h5')
with h5py.File(file_path, 'w') as f:
f.create_dataset('guessOrb', data=mo_coeff)
else:
directory_path = "../orbital"
file_path = os.path.join(directory_path, 'guessOrb.h5')
with h5py.File(file_path, 'r') as f:
mo_coeff = f['guessOrb'][:]
print("read the previous orbital")
###############
conv_tol_rdmjkde = 1e-8
conv_tol_rdmjkddm = las.conv_tol_rdmjkddm or 3*conv_tol_grad
log = lib.logger.new_logger(las, verbose)
Expand All @@ -190,7 +193,7 @@ def kernel (las, mo_coeff=None, casdm1frs=None, casdm2fr=None, conv_tol_grad=1e-
t2 = (t1[0], t1[1])
it = 0
for it in range (las.max_cycle_macro): ###las.rdm_cycle
e_cas, casdm1frs, casdm2fr, rdmjk_conv = las.rdm_cycle (las, mo_coeff, casdm1frs,
e_cas, casdm1frs, casdm2fr, rdmjk_conv = las.rdm_cycle (mo_coeff, casdm1frs,
veff, h2eff_sub, log, max_cycle_rdmjk=las.max_cycle_rdmjk,
conv_tol_rdmjkddm=conv_tol_rdmjkddm,
conv_tol_rdmjkde=conv_tol_rdmjkde)
Expand Down Expand Up @@ -270,6 +273,13 @@ def my_callback (x):
callback=my_callback, M=prec_op)
t1 = log.timer ('LASSCF {} microcycles'.format (microit[0]), *t1)
mo_coeff, h2eff_sub = H_op.update_mo_eri (x, h2eff_sub)
#######here I save the most recent orbitals######
output_dir = "../orbital"
file_path = os.path.join(output_dir, 'guessOrb.h5')
with h5py.File(file_path, 'w') as f:
f.create_dataset('guessOrb', data=mo_coeff)
print("saved orbs")
################################################
t1 = log.timer ('LASSCF Hessian update', *t1)

veff = las.get_veff (dm1s = las.make_rdm1 (mo_coeff=mo_coeff, casdm1s_sub=casdm1fs))
Expand Down Expand Up @@ -468,10 +478,12 @@ def __init__(self, *args, **kwargs):
self.conv_tol_rdmjkde = 1e-8
lasscf_sync_o0.LASSCFNoSymm.__init__(self, *args, **kwargs)
self.max_cycle_micro = 3

########making rdm_cycle a part of the class###
#LASSCFNoSymm.rdm_cycle = rdm_cycle()
_ugg = LASSCF_UnitaryGroupGenerators
_hop = LASSCF_HessianOperator
canonicalize = canonicalize
rdm_cycle = rdm_cycle

def _init_fcibox (self, smult, nel):
return make_fcibox (self.mol, spin=nel[0]-nel[1])
Expand Down Expand Up @@ -503,6 +515,116 @@ def kernel(self, mo_coeff=None, casdm1frs=None, casdm2fr=None, conv_tol_grad=Non

return self.e_tot, self.e_cas, self.casdm1frs, self.casdm2fr, self.mo_coeff, self.mo_energy, h2eff_sub, veff

class extremeAsynLASSCF (LASSCFNoSymm):
def __init__(self, *args, **kwargs):
LASSCFNoSymm.__init__(self,*args, **kwargs)

def rdm_cycle (self,mo_coeff, casdm1frs, veff, h2eff_sub, log, max_cycle_rdmjk=3, conv_tol_rdmjkddm=3e-4,conv_tol_rdmjkde=1e-8):
''' "fcibox.kernel" should return e_cas, (casdm1rs, casdm2r) '''
def get_veff (my_casdm1frs):
casdm1fs = self.make_casdm1s_sub (casdm1frs=my_casdm1frs)
my_veff = self.get_veff (dm1s=self.make_rdm1 (mo_coeff=mo_coeff, casdm1s_sub=casdm1fs))
my_veff = self.split_veff (my_veff, h2eff_sub, mo_coeff=mo_coeff, casdm1s_sub=casdm1fs)
return my_veff
################edits#############
if os.path.exists("../RDMS"):
with h5py.File("../RDMS/casdm1frs.h5", 'r') as f:
datagroup= f['casdm1frs']
dm1_list = []
for i in datagroup:
dm1 = np.asarray (datagroup[i][:])
dm1_list.append(dm1)
casdm1frs = dm1_list
print("read in the previous rdm")
else:
casdm1frs = casdm1frs
########################################
converged = False ######not sure how to deal with the ci_cycle, but re-write below
e_cas, fakeci = self.ci_cycle (mo_coeff, None, veff, h2eff_sub, casdm1frs, log)
casdm1frs = [f[0] for f in fakeci]
casdm2fr = [f[1] for f in fakeci]
veff = get_veff (casdm1frs)
e_tot = self.energy_nuc () + self.energy_elec (mo_coeff=mo_coeff, h2eff=h2eff_sub,
casdm1frs=casdm1frs, casdm2fr=casdm2fr)
log.info ("LASSCF rdm-jk init : E = %.15g", e_tot)
for it in range (max_cycle_rdmjk):
casdm1frs_old = casdm1frs
casdm2fr_old = casdm2fr
e_old = e_tot
e_cas, fakeci = self.ci_cycle (mo_coeff, None, veff, h2eff_sub, casdm1frs, log)
casdm1frs = [f[0] for f in fakeci]
casdm2fr = [f[1] for f in fakeci]
veff = get_veff (casdm1frs)
e_tot = self.energy_nuc () + self.energy_elec (mo_coeff=mo_coeff, h2eff=h2eff_sub,
casdm1frs=casdm1frs, casdm2fr=casdm2fr)
ddm = np.concatenate ([(d1 - d0).ravel () for d1, d0 in zip (casdm1frs, casdm1frs_old)])
ddm = np.append (ddm, np.concatenate (
[(d1 - d0).ravel () for d1, d0 in zip (casdm2fr, casdm2fr_old)]
))
ddm = linalg.norm (ddm)
log.info ("LASSCF rdm-jk %d : E = %.15g ; dE = %.15g ; |ddm| = %.15g", it+1, e_tot,
e_tot-e_old, ddm)
if (ddm < conv_tol_rdmjkddm) and (abs(e_tot-e_old) < conv_tol_rdmjkde):
converged = True
break
log.info ("LASSCF rdm-jk {}".format (('not converged','converged')[int(converged)]))
return e_cas, casdm1frs, casdm2fr, converged
###defined ci_cycle as a function of las##
def ci_cycle (self,mo, ci0, veff, h2eff_sub, casdm1frs, log):
if ci0 is None: ci0 = [None for idx in range (self.nfrags)]
# CI problems
t1 = (lib.logger.process_clock(), lib.logger.perf_counter())
h1eff_sub = self.get_h1eff (mo, veff=veff, h2eff_sub=h2eff_sub, casdm1frs=casdm1frs)
ncas_cum = np.cumsum ([0] + self.ncas_sub.tolist ()) + self.ncore
e_cas = []
ci1 = []
e0 = 0.0
#########edits#########
if not os.path.exists("../RDMS"):
with h5py.File('h1eff_sub.h5', 'w') as f:
f.create_dataset('h1eff', data=h1eff_sub)
with h5py.File('h2eff_sub.h5', 'w') as f:
f.create_dataset('h2eff', data=h2eff_sub)
print("Wrote Hamiltonian, now break")
exit()
########################
for isub, (fcibox, ncas, nelecas, h1e, fcivec) in enumerate (zip (self.fciboxes, self.ncas_sub,
self.nelecas_sub, h1eff_sub,
ci0)):
eri_cas = self.get_h2eff_slice (h2eff_sub, isub, compact=8)
orbsym = getattr (mo, 'orbsym', None)
if orbsym is not None:
i = ncas_cum[isub]
j = ncas_cum[isub+1]
orbsym = orbsym[i:j]
orbsym_io = orbsym.copy ()
if np.issubsctype (orbsym.dtype, np.integer):
orbsym_io = np.asarray ([symm.irrep_id2name (self.mol.groupname, x)
for x in orbsym])
log.info ("LASCI subspace {} with orbsyms {}".format (isub, orbsym_io))
else:
log.info ("LASCI subspace {} with no orbsym information".format (isub))
if log.verbose > lib.logger.DEBUG:
for state, solver in enumerate (fcibox.fcisolvers):
wfnsym = getattr (solver, 'wfnsym', None)
if (wfnsym is not None) and (orbsym is not None):
if isinstance (wfnsym, str):
wfnsym_str = wfnsym
else:
wfnsym_str = symm.irrep_id2name (self.mol.groupname, wfnsym)
log.debug1 ("LASCI subspace {} state {} with wfnsym {}".format (isub, state,
wfnsym_str))

e_sub, fcivec = fcibox.kernel(h1e, eri_cas, ncas, nelecas,
ci0=fcivec, verbose=log,
ecore=e0, orbsym=orbsym)
e_cas.append (e_sub)
ci1.append (fcivec)
t1 = log.timer ('FCI box for subspace {}'.format (isub), *t1)
return e_cas, ci1



def LASSCF (mf_or_mol, ncas_sub, nelecas_sub, **kwargs):
if isinstance(mf_or_mol, gto.Mole):
mf = scf.RHF(mf_or_mol)
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