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Merge branch 'LCPQ-master'

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This commit is contained in:
Anthony Scemama 2018-06-25 12:41:22 +02:00
commit 7f1099f80f
6 changed files with 8 additions and 7 deletions
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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) ] &BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_tot_num) ]
implicit none implicit none
BEGIN_DOC 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) mo_coef(1,1),size(mo_coef,1),1.d-6,rank)
print *, rank print *, rank
if (elec_alpha_num>elec_alpha_num) then if (elec_alpha_num>elec_beta_num) then
W = 0.d0 W = 0.d0
do k=elec_beta_num+1,elec_alpha_num do k=elec_beta_num+1,elec_alpha_num
do j=1,ao_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_alpha_num", alpha
print "elec_beta_num", beta print "elec_beta_num", beta
print "elec_tot_num", alpha + 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_label = ezfio.get_nuclei_nucl_label()
l_charge = ezfio.get_nuclei_nucl_charge() l_charge = ezfio.get_nuclei_nucl_charge()
@ -133,7 +133,7 @@ d_gms_order ={ 0:["s"],
1:[ "x", "y", "z" ], 1:[ "x", "y", "z" ],
2:[ "xx", "yy", "zz", "xy", "xz", "yz" ], 2:[ "xx", "yy", "zz", "xy", "xz", "yz" ],
3:[ "xxx", "yyy", "zzz", "xxy", "xxz", "yyx", "yyz", "zzx", "zzy", "xyz"], 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): def compare_gamess_style(item1, item2):
n1,n2 = map(len,(item1,item2)) n1,n2 = map(len,(item1,item2))

3
scripts/ezfio_interface/qp_convert_output_to_ezfio.py
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@ -272,7 +272,7 @@ def write_ezfio(res, filename):
# #
# INPUT # INPUT
# {% for lanel,zcore, l_block in l_atom $} # {% for label,zcore, l_block in l_atom $}
# #local l_block l=0} # #local l_block l=0}
# {label} GEN {zcore} {len(l_block)-1 #lmax_block} # {label} GEN {zcore} {len(l_block)-1 #lmax_block}
# {% for l_param in l_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) 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]) 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] 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)] empty_row = [[0., 2, 0.] for k in range(l_max_block)]

2
src/Bitmask/bitmasks.irp.f
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@ -559,7 +559,7 @@ END_PROVIDER
n_core_inact_act_orb = 0 n_core_inact_act_orb = 0
do i = 1, N_int 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,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)) n_core_inact_act_orb +=popcnt(reunion_of_core_inact_act_bitmask(i,1))
enddo enddo
END_PROVIDER 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 do k=1,N_states
psi_coef_sorted_bit(idx,k) = psi_bilinear_matrix(i,j,k) psi_coef_sorted_bit(idx,k) = psi_bilinear_matrix(i,j,k)
!$OMP ATOMIC !$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 enddo
endif endif
enddo enddo