diff --git a/plugins/QMC/qp_convert_qmcpack_to_ezfio.py b/plugins/QMC/qp_convert_qmcpack_to_ezfio.py index 41204448..5d63f191 100755 --- a/plugins/QMC/qp_convert_qmcpack_to_ezfio.py +++ b/plugins/QMC/qp_convert_qmcpack_to_ezfio.py @@ -350,7 +350,12 @@ psi_coef = psi_coef[state] encode = 8*bit_kind -decode = lambda det: ''.join("{0:b}".format(i)[::-1].ljust(encode,'0') for i in det)[:mo_num] +def bindigits(n, bits): + s = bin(n & int("1"*bits, 2))[2:] + return ("{0:0>%s}" % (bits)).format(s) + +decode = lambda det: ''.join(bindigits(i,encode)[::-1] for i in det)[:mo_num] + for coef, (det_a, det_b) in zip(psi_coef, psi_det): print coef diff --git a/plugins/qmcpack/NEEDED_CHILDREN_MODULES b/plugins/qmcpack/NEEDED_CHILDREN_MODULES deleted file mode 100644 index e2422607..00000000 --- a/plugins/qmcpack/NEEDED_CHILDREN_MODULES +++ /dev/null @@ -1 +0,0 @@ -AO_Basis Determinants Hartree_Fock diff --git a/plugins/qmcpack/README.rst b/plugins/qmcpack/README.rst deleted file mode 100644 index b49b2144..00000000 --- a/plugins/qmcpack/README.rst +++ /dev/null @@ -1,15 +0,0 @@ -======= -qmcpack -======= - -Normalize the AO basis using GAMESS convention and save it inside the EZFIO. -Then the python script is called. - -Needed Modules -============== -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. -Documentation -============= -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script.