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Shirong Wang
pyAutoMR
提交
be09df19
提交
be09df19
编辑于
7月 10, 2021
作者:
hebrewsnabla
浏览文件
move everything to pyAutoMR.automr
上级
00ad80f2
变更
29
Hide whitespace changes
Inline
Side-by-side
.gitignore
浏览文件 @
be09df19
__pycache__/
*pyc
/test/
uno.out
CHANGELOG
浏览文件 @
be09df19
version 0.2.0 (Jul 10, 2021)
* move everything to pyAutoMR.automr
version 0.1.1 (Ju
n 27
, 2021)
version 0.1.1 (Ju
l 9
, 2021)
--------------------------
* dump active orbital composition
* add MC-PDFT
version 0.1 (Jun 27, 2021)
--------------------------
* UHF -> UNO -> CASSCF
...
...
README.md
浏览文件 @
be09df19
...
...
@@ -6,10 +6,13 @@ This program aims to do:
*
HF guess strategy
*
automatic guess for CASSCF/SUHF
## Pre-requisites
## Installation
Pre-requisites
*
MOKIT (no need to fully compile, only lo, autopair are needed)
*
[
PySCF
](
https://github.com/pyscf/pyscf
)
*
[
mrh
](
https://github.com/MatthewRHermes/mrh
)
(
optional,
for MC-PDFT)
Install
*
git clone and add
`/path/to/pyAutoMR`
to your
`PYTHONPATH`
## Features
*
UHF -> UNO -> CASSCF
...
...
@@ -30,7 +33,7 @@ UHF, RHF can be auto-detected.
## Quick Start
```
import guess, autocas, cidump
from automr
import guess, autocas, cidump
xyz = 'N 0.0 0.0 0.0; N 0.0 0.0 1.9'
bas = 'cc-pvdz'
...
...
__init__.py
浏览文件 @
be09df19
__version__
=
'0.2.0'
autocas.py
→
automr/
autocas.py
浏览文件 @
be09df19
...
...
@@ -161,7 +161,7 @@ def check_uhf(mf):
return
False
,
mf
def
cas
(
mf
,
crazywfn
=
False
,
max_memory
=
2000
,
natorb
=
True
):
def
cas
(
mf
,
act_user
=
None
,
crazywfn
=
False
,
max_memory
=
2000
,
natorb
=
True
):
is_uhf
,
mf
=
check_uhf
(
mf
)
if
is_uhf
:
mf
,
unos
,
unoon
,
nacto
,
(
nacta
,
nactb
),
ndb
,
nex
=
get_uno
(
mf
)
...
...
@@ -170,6 +170,10 @@ def cas(mf, crazywfn=False, max_memory=2000, natorb=True):
nacto
=
npair
*
2
nacta
=
nactb
=
npair
nopen
=
nacta
-
nactb
if
act_user
is
not
None
:
print
(
'Warning: using user defined active space'
)
nacto
=
act_user
[
0
]
nacta
,
nactb
=
act_user
[
1
]
mc
=
mcscf
.
CASSCF
(
mf
,
nacto
,(
nacta
,
nactb
))
mc
.
fcisolver
.
max_memory
=
max_memory
//
2
mc
.
max_memory
=
max_memory
//
2
...
...
cidump.py
→
automr/
cidump.py
浏览文件 @
be09df19
文件已移动
deltascf.py
→
automr/
deltascf.py
浏览文件 @
be09df19
文件已移动
dump_mat.py
→
automr/
dump_mat.py
浏览文件 @
be09df19
文件已移动
guess.py
→
automr/
guess.py
浏览文件 @
be09df19
文件已移动
mcpdft.py
→
automr/
mcpdft.py
浏览文件 @
be09df19
...
...
@@ -42,14 +42,14 @@ def get_energy_decomposition (mc, ot, mo_coeff=None, ci=None):
#else:
if
True
:
e_nn
,
e_core
,
e_coul
,
e_x
,
e_otx
,
e_otc
,
e_c
=
_get_e_decomp
(
mc
,
ot
,
mo_coeff
,
ci
,
e_mcscf
,
xfnal
,
cfnal
)
print
(
'e_mc : %15.8f'
%
e_mcscf
)
print
(
'e_nn : %15.8f'
%
e_nn
)
print
(
'e_core: %15.8f'
%
e_core
)
print
(
'e_coul: %15.8f'
%
e_coul
)
print
(
'e_x : %15.8f'
%
e_x
)
print
(
'e_otx : %15.8f'
%
e_otx
)
print
(
'e_otc : %15.8f'
%
e_otc
)
print
(
'e_c : %15.8f'
%
e_c
)
print
(
'e_mc
: %15.8f'
%
e_mcscf
)
print
(
'e_nn
: %15.8f'
%
e_nn
)
print
(
'e_core
: %15.8f'
%
e_core
)
print
(
'e_coul
: %15.8f'
%
e_coul
)
print
(
'e_x
: %15.8f'
%
e_x
)
print
(
'e_otx
: %15.8f'
%
e_otx
)
print
(
'e_otc
: %15.8f'
%
e_otc
)
print
(
'e_c
: %15.8f'
%
e_c
)
return
e_nn
,
e_core
,
e_coul
,
e_x
,
e_otx
,
e_otc
,
e_c
def
_get_e_decomp
(
mc
,
ot
,
mo_coeff
,
ci
,
e_mcscf
,
xfnal
,
cfnal
):
...
...
sa.py
→
automr/
sa.py
浏览文件 @
be09df19
文件已移动
stability.py
→
automr/
stability.py
浏览文件 @
be09df19
文件已移动
examples/33-N2-CASSCF.py
浏览文件 @
be09df19
from
pyscf
import
lib
#from pyphf import util, guess
import
guess
,
autocas
,
cidump
from
automr
import
guess
,
autocas
,
cidump
lib
.
num_threads
(
4
)
...
...
examples/34-N2-rhf2casscf.py
浏览文件 @
be09df19
from
pyscf
import
lib
#from pyphf import util, guess
import
guess
,
autocas
,
cidump
from
automr
import
guess
,
autocas
,
cidump
lib
.
num_threads
(
4
)
...
...
examples/40-N2-MCPDFT.py
浏览文件 @
be09df19
from
pyscf
import
lib
import
guess
,
autocas
,
mcpdft
from
automr
import
guess
,
autocas
,
mcpdft
lib
.
num_threads
(
4
)
...
...
examples/03-N2-from_frag.out
→
examples/
guess/
03-N2-from_frag.out
浏览文件 @
be09df19
文件已移动
examples/03-N2-from_frag.py
→
examples/
guess/
03-N2-from_frag.py
浏览文件 @
be09df19
from
pyscf
import
lib
#from pyphf import util, guess
import
guess
from
automr
import
guess
lib
.
num_threads
(
4
)
...
...
examples/06-cr2-from_frag.out
→
examples/
guess/
06-cr2-from_frag.out
浏览文件 @
be09df19
文件已移动
examples/06-cr2-from_frag.py
→
examples/
guess/
06-cr2-from_frag.py
浏览文件 @
be09df19
from
pyscf
import
lib
import
guess
from
automr
import
guess
lib
.
num_threads
(
4
)
...
...
examples/10-Cu2O2-mix.out
→
examples/
guess/
10-Cu2O2-mix.out
浏览文件 @
be09df19
文件已移动
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