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AK Krewald
BCTC Supplements
Commits
1791295c
Commit
1791295c
authored
5 months ago
by
moritz.buchhorn
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Put scf code into python script
parent
f8c06aef
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02-scf/scf.py
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1791295c
#!/usr/bin/env python
# coding: utf-8
from
pyscf
import
gto
import
numpy
as
np
delta_E
=
1.0e-8
# Energy convergence criterion
delta_P
=
1.0e-8
# Density matrix convergence criterion
MAXITER
=
100
# Maximum number of SCF Iterations
def
build_hc
(
T_e
:
np
.
array
,
V_ne
:
np
.
array
)
->
np
.
array
:
return
T_e
+
V_ne
def
build_ortho_mat
(
S
:
np
.
array
)
->
np
.
array
:
s
,
U
=
np
.
linalg
.
eig
(
S
)
L
=
np
.
diag
(
np
.
power
(
s
,
-
0.5
))
X
=
np
.
dot
(
U
,(
np
.
dot
(
L
,
np
.
transpose
(
U
))))
return
X
def
build_fock_prime
(
F
:
np
.
array
,
X
:
np
.
array
)
->
np
.
array
:
Fp
=
np
.
dot
(
np
.
transpose
(
X
),
np
.
dot
(
F
,
X
))
return
Fp
def
eigensort
(
eigenvalues
:
np
.
array
,
eigenvectors
:
np
.
array
)
->
(
np
.
array
,
np
.
array
):
eigenvectors
=
eigenvectors
[:,
eigenvalues
.
argsort
()]
eigenvalues
=
np
.
sort
(
eigenvalues
)
return
eigenvalues
,
eigenvectors
def
solve_eigenvalue
(
Fp
:
np
.
array
,
X
:
np
.
array
)
->
(
np
.
array
,
np
.
array
):
e
,
Cp
=
np
.
linalg
.
eigh
(
Fp
)
e
,
Cp
=
eigensort
(
e
,
Cp
)
C
=
np
.
dot
(
np
.
transpose
(
X
),
Cp
)
return
e
,
C
def
build_density
(
C
:
np
.
array
,
NAO
:
int
,
NEL
:
int
)
->
np
.
array
:
P
=
np
.
zeros
((
NAO
,
NAO
))
for
i
in
range
(
len
(
C
)):
for
j
in
range
(
len
(
C
)):
for
m
in
range
(
int
(
NEL
/
2
)):
#Number of occupied orbitals
P
[
i
][
j
]
+=
C
[
i
][
m
]
*
C
[
j
][
m
]
return
P
def
electronic_energy
(
P
:
np
.
array
,
Hc
:
np
.
array
,
F
:
np
.
array
,
NAO
:
int
)
->
float
:
E
=
0
for
u
in
range
(
NAO
):
for
v
in
range
(
NAO
):
E
+=
P
[
u
][
v
]
*
(
Hc
[
u
][
v
]
+
F
[
u
][
v
])
return
E
def
build_new_fock
(
Hc
:
np
.
array
,
P
:
np
.
array
,
J
:
np
.
array
,
NAO
:
int
)
->
np
.
array
:
F
=
np
.
copy
(
Hc
)
for
u
in
range
(
NAO
):
for
v
in
range
(
NAO
):
for
l
in
range
(
NAO
):
for
s
in
range
(
NAO
):
F
[
u
][
v
]
+=
P
[
l
][
s
]
*
((
2
*
J
[
u
][
v
][
l
][
s
])
-
J
[
u
][
l
][
v
][
s
])
return
F
def
compute_rmsd
(
P0
:
np
.
array
,
P1
:
np
.
array
)
->
float
:
rmsd
=
0
for
u
in
range
(
len
(
P0
)):
for
v
in
range
(
len
(
P0
[
u
])):
rmsd
+=
(
P1
[
u
][
v
]
-
P0
[
u
][
v
])
**
2
return
np
.
sqrt
(
rmsd
)
def
scf
(
Hc
:
np
.
array
,
X
:
np
.
array
,
J
:
np
.
array
,
E_nuc
:
float
,
NAO
:
int
,
NEL
:
int
)
->
dict
:
Fp_0
=
build_fock_prime
(
Hc
,
X
)
e_0
,
C_0
=
solve_eigenvalue
(
Fp_0
,
X
)
P_0
=
build_density
(
C_0
,
NAO
,
NEL
)
E_el_0
=
electronic_energy
(
P_0
,
Hc
,
Hc
,
NAO
)
E_tot_0
=
E_el_0
+
E_nuc
this_scf
=
{
"
tot_energies
"
:
[
E_tot_0
],
"
orb_eigenvalues
"
:
[
e_0
],
}
# SCF loop
for
i
in
range
(
1
,
MAXITER
+
1
):
F
=
build_new_fock
(
Hc
,
P_0
,
J
,
NAO
)
Fp
=
build_fock_prime
(
F
,
X
)
e
,
C
=
solve_eigenvalue
(
Fp
,
X
)
P
=
build_density
(
C
,
NAO
,
NEL
)
E_el
=
electronic_energy
(
P
,
Hc
,
F
,
NAO
)
E_tot
=
E_el
+
E_nuc
this_scf
[
"
tot_energies
"
].
append
(
E_tot
)
this_scf
[
"
orb_eigenvalues
"
].
append
(
e
)
if
np
.
abs
(
E_el
-
E_el_0
)
<
delta_E
:
print
(
"
E_el converged after:
"
+
str
(
i
)
+
"
Iterations.
"
)
print
()
this_scf
[
"
iterations
"
]
=
i
break
E_el_0
=
E_el
if
compute_rmsd
(
P_0
,
P
)
<
delta_P
:
print
(
"
P converged after:
"
+
str
(
i
)
+
"
Iterations.
"
)
print
()
this_scf
[
"
iterations
"
]
=
i
break
P_0
=
np
.
copy
(
P
)
print
(
"
Final RHF results
"
)
print
(
"
-----------------
"
)
print
()
print
(
"
Total SCF energy =
"
+
str
(
E_tot
))
print
()
print
(
"
Final eigenvalues
"
)
print
(
"
-----------------
"
)
print
()
for
i
in
range
(
len
(
e
)):
print
(
str
(
i
+
1
)
+
"
"
+
str
(
e
[
i
]))
this_scf
[
"
tot_energies
"
]
=
np
.
array
(
this_scf
[
"
tot_energies
"
])
this_scf
[
"
orb_eigenvalues
"
]
=
np
.
array
(
this_scf
[
"
orb_eigenvalues
"
])
return
this_scf
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