mirror of
https://github.com/LCPQ/quantum_package
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Merge branch 'master' of github.com:LCPQ/quantum_package into LCPQ-master
This commit is contained in:
commit
f92269563f
9
configure
vendored
9
configure
vendored
@ -76,6 +76,11 @@ from collections import namedtuple
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Info = namedtuple("Info", ["url", "description", "default_path"])
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Info = namedtuple("Info", ["url", "description", "default_path"])
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path_github = {"head": "http://github.com", "tail": "archive/master.tar.gz"}
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path_github = {"head": "http://github.com", "tail": "archive/master.tar.gz"}
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def path_gitlab(user,project,branch):
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"""For example,
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https://gitlab.com/scemama/resultsFile/-/archive/master/resultsFile-master.tar.gz
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"""
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return "http://gitlab.com/%(user)s/%(project)s/-/archive/%(branch)s/%(project)s-%(branch)s.tar.gz"%locals()
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ocaml = Info(
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ocaml = Info(
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url='http://raw.github.com/ocaml/opam/master/shell/opam_installer.sh',
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url='http://raw.github.com/ocaml/opam/master/shell/opam_installer.sh',
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@ -113,7 +118,7 @@ docopt = Info(
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default_path=join(QP_ROOT_INSTALL, "docopt"))
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default_path=join(QP_ROOT_INSTALL, "docopt"))
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resultsFile = Info(
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resultsFile = Info(
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url='{head}/LCPQ/resultsFile/{tail}'.format(**path_github),
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url=path_gitlab("scemama","resultsFile","master"),
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description=' resultsFile',
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description=' resultsFile',
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default_path=join(QP_ROOT_INSTALL, "resultsFile"))
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default_path=join(QP_ROOT_INSTALL, "resultsFile"))
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@ -128,7 +133,7 @@ emsl = Info(
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default_path=join(QP_ROOT_INSTALL, "emsl"))
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default_path=join(QP_ROOT_INSTALL, "emsl"))
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ezfio = Info(
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ezfio = Info(
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url='{head}/LCPQ/EZFIO/{tail}'.format(**path_github),
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url=path_gitlab("scemama","EZFIO","master"),
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description=' EZFIO',
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description=' EZFIO',
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default_path=join(QP_ROOT_INSTALL, "EZFIO"))
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default_path=join(QP_ROOT_INSTALL, "EZFIO"))
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@ -1,4 +1,4 @@
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BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (ao_num) ]
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BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (mo_tot_num) ]
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&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_tot_num) ]
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&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_tot_num) ]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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@ -21,7 +21,7 @@ program localize_mos
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mo_coef(1,1),size(mo_coef,1),1.d-6,rank)
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mo_coef(1,1),size(mo_coef,1),1.d-6,rank)
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print *, rank
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print *, rank
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if (elec_alpha_num>elec_alpha_num) then
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if (elec_alpha_num>elec_beta_num) then
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W = 0.d0
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W = 0.d0
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do k=elec_beta_num+1,elec_alpha_num
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do k=elec_beta_num+1,elec_alpha_num
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do j=1,ao_num
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do j=1,ao_num
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@ -60,7 +60,7 @@ beta = ezfio.get_electrons_elec_beta_num()
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print "elec_alpha_num", alpha
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print "elec_alpha_num", alpha
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print "elec_beta_num", beta
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print "elec_beta_num", beta
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print "elec_tot_num", alpha + beta
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print "elec_tot_num", alpha + beta
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print "spin_multiplicity", 2 * (alpha - beta) + 1
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print "spin_multiplicity", (alpha - beta) + 1
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l_label = ezfio.get_nuclei_nucl_label()
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l_label = ezfio.get_nuclei_nucl_label()
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l_charge = ezfio.get_nuclei_nucl_charge()
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l_charge = ezfio.get_nuclei_nucl_charge()
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@ -133,7 +133,7 @@ d_gms_order ={ 0:["s"],
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1:[ "x", "y", "z" ],
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1:[ "x", "y", "z" ],
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2:[ "xx", "yy", "zz", "xy", "xz", "yz" ],
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2:[ "xx", "yy", "zz", "xy", "xz", "yz" ],
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3:[ "xxx", "yyy", "zzz", "xxy", "xxz", "yyx", "yyz", "zzx", "zzy", "xyz"],
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3:[ "xxx", "yyy", "zzz", "xxy", "xxz", "yyx", "yyz", "zzx", "zzy", "xyz"],
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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"] }
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4:[ "xxxx", "yyyy", "zzzz", "xxxy", "xxxz", "yyyx", "yyyz", "zzzx", "zzzy", "xxyy", "xxzz", "yyzz", "xxyz", "yyxz", "zzxy"] }
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def compare_gamess_style(item1, item2):
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def compare_gamess_style(item1, item2):
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n1,n2 = map(len,(item1,item2))
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n1,n2 = map(len,(item1,item2))
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@ -559,7 +559,7 @@ END_PROVIDER
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n_core_inact_act_orb = 0
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n_core_inact_act_orb = 0
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do i = 1, N_int
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do i = 1, N_int
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reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),cas_bitmask(i,1,1))
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reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),cas_bitmask(i,1,1))
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reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),cas_bitmask(i,1,1))
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reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),cas_bitmask(i,2,1))
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n_core_inact_act_orb +=popcnt(reunion_of_core_inact_act_bitmask(i,1))
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n_core_inact_act_orb +=popcnt(reunion_of_core_inact_act_bitmask(i,1))
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enddo
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enddo
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END_PROVIDER
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END_PROVIDER
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@ -649,7 +649,7 @@ subroutine create_wf_of_psi_bilinear_matrix(truncate)
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do k=1,N_states
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do k=1,N_states
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psi_coef_sorted_bit(idx,k) = psi_bilinear_matrix(i,j,k)
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psi_coef_sorted_bit(idx,k) = psi_bilinear_matrix(i,j,k)
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!$OMP ATOMIC
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!$OMP ATOMIC
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norm(k) += psi_bilinear_matrix(i,j,k)
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norm(k) += psi_bilinear_matrix(i,j,k)*psi_bilinear_matrix(i,j,k)
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enddo
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enddo
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endif
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endif
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enddo
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enddo
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