diff --git a/plugins/Hartree_Fock/diagonalize_fock.irp.f b/plugins/Hartree_Fock/diagonalize_fock.irp.f index b3003985..bc874514 100644 --- a/plugins/Hartree_Fock/diagonalize_fock.irp.f +++ b/plugins/Hartree_Fock/diagonalize_fock.irp.f @@ -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 diff --git a/plugins/Hartree_Fock/localize_mos.irp.f b/plugins/Hartree_Fock/localize_mos.irp.f index 8a665c64..27c97ddb 100644 --- a/plugins/Hartree_Fock/localize_mos.irp.f +++ b/plugins/Hartree_Fock/localize_mos.irp.f @@ -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 diff --git a/plugins/QMC/qp_convert_qmcpack_to_ezfio.py b/plugins/QMC/qp_convert_qmcpack_to_ezfio.py index b6237476..100b9a6e 100755 --- a/plugins/QMC/qp_convert_qmcpack_to_ezfio.py +++ b/plugins/QMC/qp_convert_qmcpack_to_ezfio.py @@ -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)) diff --git a/scripts/ezfio_interface/qp_convert_output_to_ezfio.py b/scripts/ezfio_interface/qp_convert_output_to_ezfio.py index ab9d7c65..8d24ad85 100755 --- a/scripts/ezfio_interface/qp_convert_output_to_ezfio.py +++ b/scripts/ezfio_interface/qp_convert_output_to_ezfio.py @@ -272,7 +272,7 @@ def write_ezfio(res, filename): # # INPUT - # {% for lanel,zcore, l_block in l_atom $} + # {% for label,zcore, l_block in l_atom $} # #local l_block l=0} # {label} GEN {zcore} {len(l_block)-1 #lmax_block} # {% for l_param in l_block%} @@ -337,6 +337,7 @@ def write_ezfio(res, filename): l_max_block = max(len(i) for i in matrix_unlocal_unpad) k_max = max([len(item) for row in matrix_unlocal_unpad for item in row]) + matrix_unlocal_semipaded = [[pad(item, k_max, [0., 2, 0.]) for item in row] for row in matrix_unlocal_unpad] empty_row = [[0., 2, 0.] for k in range(l_max_block)] diff --git a/src/Bitmask/bitmasks.irp.f b/src/Bitmask/bitmasks.irp.f index 4eac3e0a..efb39119 100644 --- a/src/Bitmask/bitmasks.irp.f +++ b/src/Bitmask/bitmasks.irp.f @@ -559,7 +559,7 @@ END_PROVIDER n_core_inact_act_orb = 0 do i = 1, N_int reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),cas_bitmask(i,1,1)) - reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),cas_bitmask(i,1,1)) + reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),cas_bitmask(i,2,1)) n_core_inact_act_orb +=popcnt(reunion_of_core_inact_act_bitmask(i,1)) enddo END_PROVIDER diff --git a/src/Determinants/spindeterminants.irp.f b/src/Determinants/spindeterminants.irp.f index 1f076057..ffa7c269 100644 --- a/src/Determinants/spindeterminants.irp.f +++ b/src/Determinants/spindeterminants.irp.f @@ -649,7 +649,7 @@ subroutine create_wf_of_psi_bilinear_matrix(truncate) do k=1,N_states psi_coef_sorted_bit(idx,k) = psi_bilinear_matrix(i,j,k) !$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