LCPQ/quantum_package
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Merge branch 'master' of github.com:LCPQ/quantum_package into LCPQ-master

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This commit is contained in:
Anthony Scemama 2018-06-25 12:40:14 +02:00
commit f92269563f
6 changed files with 13 additions and 8 deletions
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9
configure vendored
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@ -76,6 +76,11 @@ from collections import namedtuple
Info = namedtuple("Info", ["url", "description", "default_path"])
path_github = {"head": "http://github.com", "tail": "archive/master.tar.gz"}
def path_gitlab(user,project,branch):
"""For example,
https://gitlab.com/scemama/resultsFile/-/archive/master/resultsFile-master.tar.gz
"""
return "http://gitlab.com/%(user)s/%(project)s/-/archive/%(branch)s/%(project)s-%(branch)s.tar.gz"%locals()
ocaml = Info(
url='http://raw.github.com/ocaml/opam/master/shell/opam_installer.sh',
@ -113,7 +118,7 @@ docopt = Info(
default_path=join(QP_ROOT_INSTALL, "docopt"))
resultsFile = Info(
url='{head}/LCPQ/resultsFile/{tail}'.format(**path_github),
url=path_gitlab("scemama","resultsFile","master"),
description=' resultsFile',
default_path=join(QP_ROOT_INSTALL, "resultsFile"))
@ -128,7 +133,7 @@ emsl = Info(
default_path=join(QP_ROOT_INSTALL, "emsl"))
ezfio = Info(
url='{head}/LCPQ/EZFIO/{tail}'.format(**path_github),
url=path_gitlab("scemama","EZFIO","master"),
description=' EZFIO',
default_path=join(QP_ROOT_INSTALL, "EZFIO"))

2
plugins/Hartree_Fock/diagonalize_fock.irp.f
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@ -1,4 +1,4 @@
BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (ao_num) ]
BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_tot_num) ]
implicit none
BEGIN_DOC

2
plugins/Hartree_Fock/localize_mos.irp.f
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@ -21,7 +21,7 @@ program localize_mos
mo_coef(1,1),size(mo_coef,1),1.d-6,rank)
print *, rank
if (elec_alpha_num>elec_alpha_num) then
if (elec_alpha_num>elec_beta_num) then
W = 0.d0
do k=elec_beta_num+1,elec_alpha_num
do j=1,ao_num

4
plugins/QMC/qp_convert_qmcpack_to_ezfio.py
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@ -60,7 +60,7 @@ beta = ezfio.get_electrons_elec_beta_num()
print "elec_alpha_num", alpha
print "elec_beta_num", beta
print "elec_tot_num", alpha + beta
print "spin_multiplicity", 2 * (alpha - beta) + 1
print "spin_multiplicity", (alpha - beta) + 1
l_label = ezfio.get_nuclei_nucl_label()
l_charge = ezfio.get_nuclei_nucl_charge()
@ -133,7 +133,7 @@ d_gms_order ={ 0:["s"],
1:[ "x", "y", "z" ],
2:[ "xx", "yy", "zz", "xy", "xz", "yz" ],
3:[ "xxx", "yyy", "zzz", "xxy", "xxz", "yyx", "yyz", "zzx", "zzy", "xyz"],
4: ["xxxx", "yyyy", "zzzz", "xxxy", "xxxz", "yyyx", "yyyz", "zzzx", "zzzy", "xxyy", "xxzz", "yyzz", "xxyz", "yyxz", "zzxy", "xxxx", "yyyy", "zzzz", "xxxy", "xxxz", "yyyx", "yyyz", "zzzx", "zzzy", "xxyy", "xxzz", "yyzz", "xxyz", "yyxz","zzxy"] }
4:[ "xxxx", "yyyy", "zzzz", "xxxy", "xxxz", "yyyx", "yyyz", "zzzx", "zzzy", "xxyy", "xxzz", "yyzz", "xxyz", "yyxz", "zzxy"] }
def compare_gamess_style(item1, item2):
n1,n2 = map(len,(item1,item2))

2
src/Bitmask/bitmasks.irp.f
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@ -559,7 +559,7 @@ END_PROVIDER
n_core_inact_act_orb = 0
do i = 1, N_int
reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),cas_bitmask(i,1,1))
reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),cas_bitmask(i,1,1))
reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),cas_bitmask(i,2,1))
n_core_inact_act_orb +=popcnt(reunion_of_core_inact_act_bitmask(i,1))
enddo
END_PROVIDER

2
src/Determinants/spindeterminants.irp.f
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@ -649,7 +649,7 @@ subroutine create_wf_of_psi_bilinear_matrix(truncate)
do k=1,N_states
psi_coef_sorted_bit(idx,k) = psi_bilinear_matrix(i,j,k)
!$OMP ATOMIC
norm(k) += psi_bilinear_matrix(i,j,k)
norm(k) += psi_bilinear_matrix(i,j,k)*psi_bilinear_matrix(i,j,k)
enddo
endif
enddo