def getF(self, F, D):
n, m = F.shape
err = matrixmultiply(F, matrixmultiply(D, self.S)) - matrixmultiply(self.S, matrixmultiply(D, F))
err = ravel(err)
maxerr = max(abs(err))
self.maxerr = maxerr
if maxerr < self.errcutoff and not self.started:
if VERBOSE:
print "Starting DIIS: Max Err = ", maxerr
self.started = 1
if not self.started:
# Do simple averaging until DIIS starts
if self.Fold != None:
Freturn = 0.5 * F + 0.5 * self.Fold
self.Fold = F
else:
self.Fold = F
Freturn = F
return Freturn
self.Fs.append(F)
self.Errs.append(err)
nit = len(self.Errs)
a = zeros((nit + 1, nit + 1), "d")
b = zeros(nit + 1, "d")
for i in range(nit):
for j in range(nit):
a[i, j] = dot(self.Errs[i], self.Errs[j])
for i in range(nit):
a[nit, i] = a[i, nit] = -1.0
b[i] = 0
# mtx2file(a,'A%d.dat' % nit)
a[nit, nit] = 0
b[nit] = -1.0
# The try loop makes this a bit more stable.
# Thanks to John Kendrick!
try:
c = solve(a, b)
except:
self.Fold = F
return F
F = zeros((n, m), "d")
for i in range(nit):
F += c[i] * self.Fs[i]
return F
def getF(self, F, D):
n, m = F.shape
err = matrixmultiply(F,matrixmultiply(D,self.S)) -\
matrixmultiply(self.S,matrixmultiply(D,F))
err = ravel(err)
maxerr = max(abs(err))
self.maxerr = maxerr
if maxerr < self.errcutoff and not self.started:
if VERBOSE: print "Starting DIIS: Max Err = ", maxerr
self.started = 1
if not self.started:
# Do simple averaging until DIIS starts
if self.Fold != None:
Freturn = 0.5 * F + 0.5 * self.Fold
self.Fold = F
else:
self.Fold = F
Freturn = F
return Freturn
self.Fs.append(F)
self.Errs.append(err)
nit = len(self.Errs)
a = zeros((nit + 1, nit + 1), 'd')
b = zeros(nit + 1, 'd')
for i in xrange(nit):
for j in xrange(nit):
a[i, j] = dot(self.Errs[i], self.Errs[j])
for i in xrange(nit):
a[nit, i] = a[i, nit] = -1.0
b[i] = 0
#mtx2file(a,'A%d.dat' % nit)
a[nit, nit] = 0
b[nit] = -1.0
# The try loop makes this a bit more stable.
# Thanks to John Kendrick!
try:
c = solve(a, b)
except:
self.Fold = F
return F
F = zeros((n, m), 'd')
for i in xrange(nit):
F += c[i] * self.Fs[i]
return F
def getF(self, F, D):
n, m = F.shape
err = matrixmultiply(F, matrixmultiply(D, self.S)) - matrixmultiply(self.S, matrixmultiply(D, F))
err = ravel(err)
maxerr = max(abs(err))
if maxerr < self.errcutoff and not self.started:
if VERBOSE:
print "Starting DIIS: Max Err = ", maxerr
self.started = 1
if not self.started:
# Do simple averaging until DIIS starts
if self.Fold:
Freturn = 0.5 * F + 0.5 * self.Fold
else:
Freturn = F
self.Fold = F
return Freturn
elif not self.errold:
Freturn = 0.5 * F + 0.5 * self.Fold
self.errold = err
return Freturn
a = zeros((3, 3), "d")
b = zeros(3, "d")
a[0, 0] = dot(self.errold, self.errold)
a[1, 0] = dot(self.errold, err)
a[0, 1] = a[1, 0]
a[1, 1] = dot(err, err)
a[:, 2] = -1
a[2, :] = -1
a[2, 2] = 0
b[2] = -1
c = solve(a, b)
# Handle a few special cases:
alpha = c[1]
print alpha, c
# if alpha < 0: alpha = 0
# if alpha > 1: alpha = 1
F = (1 - alpha) * self.Fold + alpha * F
self.errold = err
self.Fold = F
return F
def getF(self, F, D):
n, m = F.shape
err = matrixmultiply(F,matrixmultiply(D,self.S)) -\
matrixmultiply(self.S,matrixmultiply(D,F))
err = ravel(err)
maxerr = max(abs(err))
if maxerr < self.errcutoff and not self.started:
if VERBOSE: print "Starting DIIS: Max Err = ", maxerr
self.started = 1
if not self.started:
# Do simple averaging until DIIS starts
if self.Fold:
Freturn = 0.5 * F + 0.5 * self.Fold
else:
Freturn = F
self.Fold = F
return Freturn
elif not self.errold:
Freturn = 0.5 * F + 0.5 * self.Fold
self.errold = err
return Freturn
a = zeros((3, 3), 'd')
b = zeros(3, 'd')
a[0, 0] = dot(self.errold, self.errold)
a[1, 0] = dot(self.errold, err)
a[0, 1] = a[1, 0]
a[1, 1] = dot(err, err)
a[:, 2] = -1
a[2, :] = -1
a[2, 2] = 0
b[2] = -1
c = solve(a, b)
# Handle a few special cases:
alpha = c[1]
print alpha, c
#if alpha < 0: alpha = 0
#if alpha > 1: alpha = 1
F = (1 - alpha) * self.Fold + alpha * F
self.errold = err
self.Fold = F
return F
def dot1d(a, b):
return dot(ravel(a), ravel(b))
def dot1d(a, b):
return dot(ravel(a), ravel(b))
