move everything to pyAutoMR.automr

.gitignore

 __pycache__/
 *pyc
 /test/
+uno.out

CHANGELOG

+version 0.2.0 (Jul 10, 2021)
+* move everything to pyAutoMR.automr
 
-version 0.1.1 (Jun 27, 2021)
+version 0.1.1 (Jul 9, 2021)
 --------------------------
 * dump active orbital composition
+* add MC-PDFT
+
 version 0.1 (Jun 27, 2021)
 --------------------------
 * UHF -> UNO -> CASSCF

README.md

@@ -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

+__version__ = '0.2.0'
+

autocas.py → automr/autocas.py

@@ -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

mcpdft.py → automr/mcpdft.py

@@ -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):

examples/33-N2-CASSCF.py

 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

 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

 from pyscf import lib
-import guess, autocas, mcpdft
+from automr import guess, autocas, mcpdft
 
 lib.num_threads(4)
 

examples/03-N2-from_frag.py → examples/guess/03-N2-from_frag.py

 from pyscf import lib
 #from pyphf import util, guess
-import guess
+from automr import guess
 
 lib.num_threads(4)
 

examples/06-cr2-from_frag.py → examples/guess/06-cr2-from_frag.py

 from pyscf import lib
-import guess
+from automr import guess
 
 lib.num_threads(4)