From f290f285cd6a3d1fb6253c5359fd4d6fda15039d Mon Sep 17 00:00:00 2001 From: zjdai <67619344+zjdai@users.noreply.github.com> Date: Tue, 20 Oct 2026 13:31:14 +0800 Subject: [PATCH 1/4] Fix(gint): remove extra conjugation in noncollinear Hamiltonian assembly Transpose the reverse atom-pair block without conjugating its coefficients while the spin indices are fixed. The opposite spin block already carries the conjugate Pauli coefficients. The extra conjugation reverses the By contribution and breaks full spinor Hermiticity. Correct the adjacent comment to distinguish the spatial transpose from the Hermitian adjoint of the full spinor matrix. Fixes #8121 --- source/source_hamilt/module_gint/gint_common.cpp | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/source/source_hamilt/module_gint/gint_common.cpp b/source/source_hamilt/module_gint/gint_common.cpp index 4f346576406..c466a817b0e 100644 --- a/source/source_hamilt/module_gint/gint_common.cpp +++ b/source/source_hamilt/module_gint/gint_common.cpp @@ -210,10 +210,10 @@ void merge_hr_part_to_hR(const std::vector>& hr_gint_ + std::complex(clx_i[is], clx_j[is]) * mat_nspin2->get_value(irow, icol); } } - //fill the lower triangle matrix at -R by conjugate transpose of upper at R - // This ensures H(-R) = H(R)^dagger, required for Hermiticity of H(k). - // For real matrices (is=0,3), conj has no effect. - // For complex matrices (is=1,2), conj is essential. + // Transpose only the spatial indices within this fixed spin block. + // The real Pauli-channel matrices obey V_mu(-R) = V_mu(R)^T. + // Full spinor Hermiticity also exchanges the spin indices; the + // conjugate coefficients are already in the opposite spin block. if (iat1 < iat2) { auto lower_mat = lower_ap->find_matrix(-R_index); @@ -221,7 +221,7 @@ void merge_hr_part_to_hR(const std::vector>& hr_gint_ { for (int icol = 0; icol < upper_mat->get_col_size(); ++icol) { - lower_mat->get_value(icol, irow) = std::conj(upper_mat->get_value(irow, icol)); + lower_mat->get_value(icol, irow) = upper_mat->get_value(irow, icol); } } } From c085ddefe4861e7473064b6c8ed325dc58539fc5 Mon Sep 17 00:00:00 2001 From: zjdai <67619344+zjdai@users.noreply.github.com> Date: Wed, 21 Oct 2026 22:42:44 +0800 Subject: [PATCH 2/4] Test(lcao): add compact O2 nspin4 Hamiltonian regressions --- tests/03_NAO_multik/CASES_CPU.txt | 2 + tests/03_NAO_multik/pr8183_o2_hr_tests.zip | Bin 0 -> 10257 bytes tests/03_NAO_multik/scf_nspin4_nsoc_hr/INPUT | 22 +++++ tests/03_NAO_multik/scf_nspin4_nsoc_hr/KPT | 4 + tests/03_NAO_multik/scf_nspin4_nsoc_hr/README | 8 ++ tests/03_NAO_multik/scf_nspin4_nsoc_hr/STRU | 22 +++++ .../scf_nspin4_nsoc_hr/hrs1_nao.csr.ref | 75 ++++++++++++++ .../scf_nspin4_nsoc_hr/result.ref | 5 + .../scf_nspin4_nsoc_hr/sr_nao.csr.ref | 44 +++++++++ tests/03_NAO_multik/scf_nspin4_soc_hr/INPUT | 22 +++++ tests/03_NAO_multik/scf_nspin4_soc_hr/KPT | 4 + tests/03_NAO_multik/scf_nspin4_soc_hr/README | 8 ++ tests/03_NAO_multik/scf_nspin4_soc_hr/STRU | 22 +++++ .../scf_nspin4_soc_hr/hrs1_nao.csr.ref | 93 ++++++++++++++++++ .../scf_nspin4_soc_hr/result.ref | 5 + .../scf_nspin4_soc_hr/sr_nao.csr.ref | 44 +++++++++ 16 files changed, 380 insertions(+) create mode 100644 tests/03_NAO_multik/pr8183_o2_hr_tests.zip create mode 100644 tests/03_NAO_multik/scf_nspin4_nsoc_hr/INPUT create mode 100644 tests/03_NAO_multik/scf_nspin4_nsoc_hr/KPT create mode 100644 tests/03_NAO_multik/scf_nspin4_nsoc_hr/README create mode 100644 tests/03_NAO_multik/scf_nspin4_nsoc_hr/STRU create mode 100644 tests/03_NAO_multik/scf_nspin4_nsoc_hr/hrs1_nao.csr.ref create mode 100644 tests/03_NAO_multik/scf_nspin4_nsoc_hr/result.ref create mode 100644 tests/03_NAO_multik/scf_nspin4_nsoc_hr/sr_nao.csr.ref create mode 100644 tests/03_NAO_multik/scf_nspin4_soc_hr/INPUT create mode 100644 tests/03_NAO_multik/scf_nspin4_soc_hr/KPT create mode 100644 tests/03_NAO_multik/scf_nspin4_soc_hr/README create mode 100644 tests/03_NAO_multik/scf_nspin4_soc_hr/STRU create mode 100644 tests/03_NAO_multik/scf_nspin4_soc_hr/hrs1_nao.csr.ref create mode 100644 tests/03_NAO_multik/scf_nspin4_soc_hr/result.ref create mode 100644 tests/03_NAO_multik/scf_nspin4_soc_hr/sr_nao.csr.ref diff --git a/tests/03_NAO_multik/CASES_CPU.txt b/tests/03_NAO_multik/CASES_CPU.txt index a85a0938ec3..c1a91cb6ced 100644 --- a/tests/03_NAO_multik/CASES_CPU.txt +++ b/tests/03_NAO_multik/CASES_CPU.txt @@ -69,3 +69,5 @@ get_pchg_k get_s scf_deltaspin2 scf_deltaspin4 +scf_nspin4_nsoc_hr +scf_nspin4_soc_hr diff --git a/tests/03_NAO_multik/pr8183_o2_hr_tests.zip b/tests/03_NAO_multik/pr8183_o2_hr_tests.zip new file mode 100644 index 0000000000000000000000000000000000000000..7e6c7b9a4f6eda7395e101408989f8834aba214b GIT binary patch literal 10257 zcmeHtRa9Ktwk_^ZxI^Iq3JVZ|6WmECBtRfY;qD$>c5ng&hY*}VaEIXT5DIs9mmuMi zbI!iW&OPUCe%{A>?apeeR;%^V$E-2N9Aoyr<_mdv1bi467!;V;ay6YaNoIT#SQr=* z1Q;0V`=^dZ4vr4&99+6eqR(}$oGcy9EZD_GRU}n(#b2ngIl4Mpz0+|Hpuz}Tn3HV8)9jb@^_39uuz$#5e9?qviA*? 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tests/03_NAO_multik/pr8183_o2_hr_tests.zip | Bin 10257 -> 0 bytes tests/03_NAO_multik/scf_nspin4_nsoc_hr/INPUT | 22 ----- tests/03_NAO_multik/scf_nspin4_nsoc_hr/KPT | 4 - tests/03_NAO_multik/scf_nspin4_nsoc_hr/README | 8 -- tests/03_NAO_multik/scf_nspin4_nsoc_hr/STRU | 22 ----- .../scf_nspin4_nsoc_hr/hrs1_nao.csr.ref | 75 -------------- .../scf_nspin4_nsoc_hr/result.ref | 5 - .../scf_nspin4_nsoc_hr/sr_nao.csr.ref | 44 --------- tests/03_NAO_multik/scf_nspin4_soc_hr/INPUT | 22 ----- tests/03_NAO_multik/scf_nspin4_soc_hr/KPT | 4 - tests/03_NAO_multik/scf_nspin4_soc_hr/README | 8 -- tests/03_NAO_multik/scf_nspin4_soc_hr/STRU | 22 ----- .../scf_nspin4_soc_hr/hrs1_nao.csr.ref | 93 ------------------ .../scf_nspin4_soc_hr/result.ref | 5 - .../scf_nspin4_soc_hr/sr_nao.csr.ref | 44 --------- 16 files changed, 380 deletions(-) delete mode 100644 tests/03_NAO_multik/pr8183_o2_hr_tests.zip delete mode 100644 tests/03_NAO_multik/scf_nspin4_nsoc_hr/INPUT delete mode 100644 tests/03_NAO_multik/scf_nspin4_nsoc_hr/KPT delete mode 100644 tests/03_NAO_multik/scf_nspin4_nsoc_hr/README delete mode 100644 tests/03_NAO_multik/scf_nspin4_nsoc_hr/STRU delete mode 100644 tests/03_NAO_multik/scf_nspin4_nsoc_hr/hrs1_nao.csr.ref delete mode 100644 tests/03_NAO_multik/scf_nspin4_nsoc_hr/result.ref delete mode 100644 tests/03_NAO_multik/scf_nspin4_nsoc_hr/sr_nao.csr.ref delete mode 100644 tests/03_NAO_multik/scf_nspin4_soc_hr/INPUT delete mode 100644 tests/03_NAO_multik/scf_nspin4_soc_hr/KPT delete mode 100644 tests/03_NAO_multik/scf_nspin4_soc_hr/README delete mode 100644 tests/03_NAO_multik/scf_nspin4_soc_hr/STRU delete mode 100644 tests/03_NAO_multik/scf_nspin4_soc_hr/hrs1_nao.csr.ref delete mode 100644 tests/03_NAO_multik/scf_nspin4_soc_hr/result.ref delete mode 100644 tests/03_NAO_multik/scf_nspin4_soc_hr/sr_nao.csr.ref diff --git a/tests/03_NAO_multik/CASES_CPU.txt b/tests/03_NAO_multik/CASES_CPU.txt index c1a91cb6ced..a85a0938ec3 100644 --- a/tests/03_NAO_multik/CASES_CPU.txt +++ b/tests/03_NAO_multik/CASES_CPU.txt @@ -69,5 +69,3 @@ get_pchg_k get_s scf_deltaspin2 scf_deltaspin4 -scf_nspin4_nsoc_hr -scf_nspin4_soc_hr diff --git a/tests/03_NAO_multik/pr8183_o2_hr_tests.zip b/tests/03_NAO_multik/pr8183_o2_hr_tests.zip deleted file mode 100644 index 7e6c7b9a4f6eda7395e101408989f8834aba214b..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 10257 zcmeHtRa9Ktwk_^ZxI^Iq3JVZ|6WmECBtRfY;qD$>c5ng&hY*}VaEIXT5DIs9mmuMi zbI!iW&OPUCe%{A>?apeeR;%^V$E-2N9Aoyr<_mdv1bi467!;V;ay6YaNoIT#SQr=* z1Q;0V`=^dZ4vr4&99+6eqR(}$oGcy9EZD_GRU}n(#b2ngIl4Mpz0+|Hpuz}Tn3HV8)9jb@^_39uuz$#5e9?qviA*? zMg5+woBd^xX`Ma*d!fz`(2($+u9R?^Wn(TQ9|;yWoGy;%G=-Da_6&Tm3#gt5 zf7l~<0uo^Tpz>)m3yQJve4709Ti(opzXPn@x2})9C?(arMB=eKSBUB#a|e>wgX1HK zOTe5P@_cLCxfL+lTx{uTG8A^+el+pd)g-ygbz3I(7EWHUFaA49@yTjBS~-pusP|F2 zxxZNcLzEmK#=6!Hwr1Ac_ct4euBkn{tkMfLRkdhE>ozLvzzc^E?GJ2rWBV#hp)Au{ 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tests/03_NAO_multik/scf_nspin4_nsoc_hr/INPUT | 22 +++++ tests/03_NAO_multik/scf_nspin4_nsoc_hr/KPT | 4 + tests/03_NAO_multik/scf_nspin4_nsoc_hr/README | 7 ++ tests/03_NAO_multik/scf_nspin4_nsoc_hr/STRU | 22 +++++ .../scf_nspin4_nsoc_hr/hrs1_nao.csr.ref | 56 +++++++++++ .../scf_nspin4_nsoc_hr/result.ref | 5 + .../scf_nspin4_nsoc_hr/sr_nao.csr.ref | 44 +++++++++ tests/03_NAO_multik/scf_nspin4_soc_hr/INPUT | 22 +++++ tests/03_NAO_multik/scf_nspin4_soc_hr/KPT | 4 + tests/03_NAO_multik/scf_nspin4_soc_hr/README | 7 ++ tests/03_NAO_multik/scf_nspin4_soc_hr/STRU | 22 +++++ .../scf_nspin4_soc_hr/hrs1_nao.csr.ref | 93 +++++++++++++++++++ .../scf_nspin4_soc_hr/result.ref | 5 + .../scf_nspin4_soc_hr/sr_nao.csr.ref | 44 +++++++++ 15 files changed, 359 insertions(+) create mode 100644 tests/03_NAO_multik/scf_nspin4_nsoc_hr/INPUT create mode 100644 tests/03_NAO_multik/scf_nspin4_nsoc_hr/KPT create mode 100644 tests/03_NAO_multik/scf_nspin4_nsoc_hr/README create mode 100644 tests/03_NAO_multik/scf_nspin4_nsoc_hr/STRU create mode 100644 tests/03_NAO_multik/scf_nspin4_nsoc_hr/hrs1_nao.csr.ref create mode 100644 tests/03_NAO_multik/scf_nspin4_nsoc_hr/result.ref create mode 100644 tests/03_NAO_multik/scf_nspin4_nsoc_hr/sr_nao.csr.ref create mode 100644 tests/03_NAO_multik/scf_nspin4_soc_hr/INPUT create mode 100644 tests/03_NAO_multik/scf_nspin4_soc_hr/KPT create mode 100644 tests/03_NAO_multik/scf_nspin4_soc_hr/README create mode 100644 tests/03_NAO_multik/scf_nspin4_soc_hr/STRU create mode 100644 tests/03_NAO_multik/scf_nspin4_soc_hr/hrs1_nao.csr.ref create mode 100644 tests/03_NAO_multik/scf_nspin4_soc_hr/result.ref create mode 100644 tests/03_NAO_multik/scf_nspin4_soc_hr/sr_nao.csr.ref diff --git a/tests/03_NAO_multik/CASES_CPU.txt b/tests/03_NAO_multik/CASES_CPU.txt index a85a0938ec3..c1a91cb6ced 100644 --- a/tests/03_NAO_multik/CASES_CPU.txt +++ b/tests/03_NAO_multik/CASES_CPU.txt @@ -69,3 +69,5 @@ get_pchg_k get_s scf_deltaspin2 scf_deltaspin4 +scf_nspin4_nsoc_hr +scf_nspin4_soc_hr diff --git a/tests/03_NAO_multik/scf_nspin4_nsoc_hr/INPUT b/tests/03_NAO_multik/scf_nspin4_nsoc_hr/INPUT new file mode 100644 index 00000000000..12e01009f07 --- /dev/null +++ b/tests/03_NAO_multik/scf_nspin4_nsoc_hr/INPUT @@ -0,0 +1,22 @@ +INPUT_PARAMETERS +suffix autotest +calculation scf +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 0 +ecutwfc 15 +scf_thr 1e-7 +scf_nmax 50 +noncolin 1 +nspin 4 +lspinorb 0 +basis_type lcao +ks_solver scalapack_gvx +dft_functional pbe +smearing_method gauss +smearing_sigma 0.02 +mixing_type pulay +mixing_beta 0.4 +mixing_gg0 3.0 +out_hsr 1 12 diff --git a/tests/03_NAO_multik/scf_nspin4_nsoc_hr/KPT b/tests/03_NAO_multik/scf_nspin4_nsoc_hr/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/03_NAO_multik/scf_nspin4_nsoc_hr/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/03_NAO_multik/scf_nspin4_nsoc_hr/README b/tests/03_NAO_multik/scf_nspin4_nsoc_hr/README new file mode 100644 index 00000000000..53f536b8ced --- /dev/null +++ b/tests/03_NAO_multik/scf_nspin4_nsoc_hr/README @@ -0,0 +1,7 @@ +Self-consistent nspin=4 O2 H(R)/S(R) regression, without SOC. +O-O distance 2.3 bohr in an 18-bohr cubic cell; existing O FR PP and minimal 6-bohr 1s1p orbitals. +PBE/LCAO, 15 Ry, Gamma 1x1x1; initial moments (1/sqrt(2),1/sqrt(2),0) muB per atom. +Full SCF uses scf_thr=1e-7, scf_nmax=50, Pulay 0.4 and mixing_gg0=3; no DeltaSpin. +References are complete raw 16x16 complex matrices with only R=0 and finite y magnetization. +Repeated local GNU/Intel runs pass the unchanged matrix comparator; the unfixed parent fails H. +These compact parameters test the assembly regression rather than material-property convergence. diff --git a/tests/03_NAO_multik/scf_nspin4_nsoc_hr/STRU b/tests/03_NAO_multik/scf_nspin4_nsoc_hr/STRU new file mode 100644 index 00000000000..8a2d235ee6d --- /dev/null +++ b/tests/03_NAO_multik/scf_nspin4_nsoc_hr/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +O 15.999 O_ONCV_PBE_FR-1.0.upf + +NUMERICAL_ORBITAL +O_gga_6au_60Ry_1s1p.orb + +LATTICE_CONSTANT +18 + +LATTICE_VECTORS +1 0 0 +0 1 0 +0 0 1 + +ATOMIC_POSITIONS +Direct + +O +0.0 +2 +0.5 0.5 0.43611111111111112 0 0 0 mag 0.7071067811865475 0.7071067811865475 0 +0.5 0.5 0.56388888888888888 0 0 0 mag 0.7071067811865475 0.7071067811865475 0 diff --git a/tests/03_NAO_multik/scf_nspin4_nsoc_hr/hrs1_nao.csr.ref b/tests/03_NAO_multik/scf_nspin4_nsoc_hr/hrs1_nao.csr.ref new file mode 100644 index 00000000000..91015c95b30 --- /dev/null +++ b/tests/03_NAO_multik/scf_nspin4_nsoc_hr/hrs1_nao.csr.ref @@ -0,0 +1,56 @@ + --- Ionic Step 1 --- + # print H matrix in real space H(R) + 1 # number of spin directions + 1 # spin index, E_Fermi = -6.68506 eV + 16 # number of localized basis + 1 # number of Bravais lattice vector R + + user_defined_lattice + 9.52519 + 1 0 0 + 0 1 0 + 0 0 1 + O + 2 + Direct + 0.5 0.5 0.436111111110222 + 0.5 0.5 0.563888888889778 + + #----------------------------------------------------------------------# + # CSR Format # + # The outer loop corresponds to the number of Bravais lattice vectors. # + # The first line contains the index of the Bravais lattice vector # + # (Rx, Ry, Rz), followed by the number of non-zero elements. # + # The subsequent lines consist of three blocks of data, which are # + # values, column indices, row pointers. # + #----------------------------------------------------------------------# + + 0 0 0 96 + # CSR values + (-2.004383330761e+00,0.000000000000e+00) (-4.378766338937e-02,4.378766338938e-02) (-4.154791598051e-01,0.000000000000e+00) (9.594409771163e-04,-9.594409771162e-04) (-1.004647828998e+00,0.000000000000e+00) (-8.828573496782e-03,8.828573496782e-03) + (1.093397372134e+00,0.000000000000e+00) (9.833707841451e-03,-9.833707841451e-03) (-4.378766338937e-02,-4.378766338938e-02) (-2.004383330761e+00,0.000000000000e+00) (9.594409771163e-04,9.594409771162e-04) (-4.154791598051e-01,0.000000000000e+00) + (-8.828573496782e-03,-8.828573496782e-03) (-1.004647828998e+00,0.000000000000e+00) (9.833707841451e-03,9.833707841451e-03) (1.093397372134e+00,0.000000000000e+00) (-4.154791598051e-01,0.000000000000e+00) (9.594409771163e-04,-9.594409771162e-04) + (-1.157395052414e+00,0.000000000000e+00) (-1.903117650352e-02,1.903117650352e-02) (-1.093397372134e+00,0.000000000000e+00) (-9.833707841514e-03,9.833707841515e-03) (8.102031397564e-01,0.000000000000e+00) (1.899269201656e-03,-1.899269201656e-03) + (9.594409771163e-04,9.594409771162e-04) (-4.154791598051e-01,0.000000000000e+00) (-1.903117650352e-02,-1.903117650352e-02) (-1.157395052414e+00,0.000000000000e+00) (-9.833707841514e-03,-9.833707841515e-03) (-1.093397372134e+00,0.000000000000e+00) + (1.899269201656e-03,1.899269201656e-03) (8.102031397564e-01,0.000000000000e+00) (-7.974273329164e-01,0.000000000000e+00) (-5.630637244357e-02,5.630637244358e-02) (-4.148020119102e-01,0.000000000000e+00) (-6.023892705908e-03,6.023892705908e-03) + (-5.630637244357e-02,-5.630637244358e-02) (-7.974273329164e-01,0.000000000000e+00) (-6.023892705908e-03,-6.023892705908e-03) (-4.148020119102e-01,0.000000000000e+00) (-7.974273329164e-01,0.000000000000e+00) (-5.630637244357e-02,5.630637244358e-02) + (-4.148020119102e-01,0.000000000000e+00) (-6.023892705908e-03,6.023892705908e-03) (-5.630637244357e-02,-5.630637244358e-02) (-7.974273329164e-01,0.000000000000e+00) (-6.023892705908e-03,-6.023892705908e-03) (-4.148020119102e-01,0.000000000000e+00) + (-1.004647828998e+00,0.000000000000e+00) (-8.828573496782e-03,8.828573496782e-03) (-1.093397372134e+00,0.000000000000e+00) (-9.833707841514e-03,9.833707841515e-03) (-2.004383330761e+00,0.000000000000e+00) (-4.378766338969e-02,4.378766338969e-02) + (4.154791598051e-01,0.000000000000e+00) (-9.594409771072e-04,9.594409771072e-04) (-8.828573496782e-03,-8.828573496782e-03) (-1.004647828998e+00,0.000000000000e+00) (-9.833707841514e-03,-9.833707841515e-03) (-1.093397372134e+00,0.000000000000e+00) + (-4.378766338969e-02,-4.378766338969e-02) (-2.004383330761e+00,0.000000000000e+00) (-9.594409771072e-04,-9.594409771072e-04) (4.154791598051e-01,0.000000000000e+00) (1.093397372134e+00,0.000000000000e+00) (9.833707841451e-03,-9.833707841451e-03) + (8.102031397564e-01,0.000000000000e+00) (1.899269201656e-03,-1.899269201656e-03) (4.154791598051e-01,0.000000000000e+00) (-9.594409771072e-04,9.594409771072e-04) (-1.157395052414e+00,0.000000000000e+00) (-1.903117650366e-02,1.903117650366e-02) + (9.833707841451e-03,9.833707841451e-03) (1.093397372134e+00,0.000000000000e+00) (1.899269201656e-03,1.899269201656e-03) (8.102031397564e-01,0.000000000000e+00) (-9.594409771072e-04,-9.594409771072e-04) (4.154791598051e-01,0.000000000000e+00) + (-1.903117650366e-02,-1.903117650366e-02) (-1.157395052414e+00,0.000000000000e+00) (-4.148020119102e-01,0.000000000000e+00) (-6.023892705908e-03,6.023892705908e-03) (-7.974273329162e-01,0.000000000000e+00) (-5.630637244396e-02,5.630637244396e-02) + (-6.023892705908e-03,-6.023892705908e-03) (-4.148020119102e-01,0.000000000000e+00) (-5.630637244396e-02,-5.630637244396e-02) (-7.974273329162e-01,0.000000000000e+00) (-4.148020119102e-01,0.000000000000e+00) (-6.023892705908e-03,6.023892705908e-03) + (-7.974273329162e-01,0.000000000000e+00) (-5.630637244396e-02,5.630637244396e-02) (-6.023892705908e-03,-6.023892705908e-03) (-4.148020119102e-01,0.000000000000e+00) (-5.630637244396e-02,-5.630637244396e-02) (-7.974273329162e-01,0.000000000000e+00) + # CSR column indices + 0 1 2 3 8 9 10 11 0 1 2 3 8 9 10 11 + 0 1 2 3 8 9 10 11 0 1 2 3 8 9 10 11 + 4 5 12 13 4 5 12 13 6 7 14 15 6 7 14 15 + 0 1 2 3 8 9 10 11 0 1 2 3 8 9 10 11 + 0 1 2 3 8 9 10 11 0 1 2 3 8 9 10 11 + 4 5 12 13 4 5 12 13 6 7 14 15 6 7 14 15 + # CSR row pointers + 0 8 16 24 32 36 40 44 48 56 64 72 80 84 88 92 + 96 + diff --git a/tests/03_NAO_multik/scf_nspin4_nsoc_hr/result.ref b/tests/03_NAO_multik/scf_nspin4_nsoc_hr/result.ref new file mode 100644 index 00000000000..01a2940f4e9 --- /dev/null +++ b/tests/03_NAO_multik/scf_nspin4_nsoc_hr/result.ref @@ -0,0 +1,5 @@ +etotref -861.8592868019903 +etotperatomref -430.9296434010 +CompareHR_pass 0 +CompareSR_pass 0 +totaltimeref 1.52 diff --git a/tests/03_NAO_multik/scf_nspin4_nsoc_hr/sr_nao.csr.ref b/tests/03_NAO_multik/scf_nspin4_nsoc_hr/sr_nao.csr.ref new file mode 100644 index 00000000000..0ce0e2fe378 --- /dev/null +++ b/tests/03_NAO_multik/scf_nspin4_nsoc_hr/sr_nao.csr.ref @@ -0,0 +1,44 @@ + --- Ionic Step 1 --- + # print S matrix in real space S(R) + 1 # number of spin directions + 1 # spin index + 16 # number of localized basis + 1 # number of Bravais lattice vector R + + user_defined_lattice + 9.52519 + 1 0 0 + 0 1 0 + 0 0 1 + O + 2 + Direct + 0.5 0.5 0.436111111110222 + 0.5 0.5 0.563888888889778 + + #----------------------------------------------------------------------# + # CSR Format # + # The outer loop corresponds to the number of Bravais lattice vectors. # + # The first line contains the index of the Bravais lattice vector # + # (Rx, Ry, Rz), followed by the number of non-zero elements. # + # The subsequent lines consist of three blocks of data, which are # + # values, column indices, row pointers. # + #----------------------------------------------------------------------# + + 0 0 0 40 + # CSR values + (1.000000000000e+00,0.000000000000e+00) (3.122772551440e-01,0.000000000000e+00) (-3.769119232454e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (3.122772551440e-01,0.000000000000e+00) (-3.769119232454e-01,0.000000000000e+00) + (1.000000000000e+00,0.000000000000e+00) (3.769119232454e-01,0.000000000000e+00) (-2.556149750289e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (3.769119232454e-01,0.000000000000e+00) (-2.556149750289e-01,0.000000000000e+00) + (1.000000000000e+00,0.000000000000e+00) (2.212660810968e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (2.212660810968e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (2.212660810968e-01,0.000000000000e+00) + (1.000000000000e+00,0.000000000000e+00) (2.212660810968e-01,0.000000000000e+00) (3.122772551440e-01,0.000000000000e+00) (3.769119232454e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (3.122772551440e-01,0.000000000000e+00) + (3.769119232454e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (-3.769119232454e-01,0.000000000000e+00) (-2.556149750289e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (-3.769119232454e-01,0.000000000000e+00) + (-2.556149750289e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (2.212660810968e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (2.212660810968e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) + (2.212660810968e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (2.212660810968e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) + # CSR column indices + 0 8 10 1 9 11 2 8 10 3 9 11 4 12 5 13 + 6 14 7 15 0 2 8 1 3 9 0 2 10 1 3 11 + 4 12 5 13 6 14 7 15 + # CSR row pointers + 0 3 6 9 12 14 16 18 20 23 26 29 32 34 36 38 + 40 + diff --git a/tests/03_NAO_multik/scf_nspin4_soc_hr/INPUT b/tests/03_NAO_multik/scf_nspin4_soc_hr/INPUT new file mode 100644 index 00000000000..ece38d58a21 --- /dev/null +++ b/tests/03_NAO_multik/scf_nspin4_soc_hr/INPUT @@ -0,0 +1,22 @@ +INPUT_PARAMETERS +suffix autotest +calculation scf +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 0 +ecutwfc 15 +scf_thr 1e-7 +scf_nmax 50 +noncolin 1 +nspin 4 +lspinorb 1 +basis_type lcao +ks_solver scalapack_gvx +dft_functional pbe +smearing_method gauss +smearing_sigma 0.02 +mixing_type pulay +mixing_beta 0.4 +mixing_gg0 3.0 +out_hsr 1 12 diff --git a/tests/03_NAO_multik/scf_nspin4_soc_hr/KPT b/tests/03_NAO_multik/scf_nspin4_soc_hr/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/03_NAO_multik/scf_nspin4_soc_hr/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/03_NAO_multik/scf_nspin4_soc_hr/README b/tests/03_NAO_multik/scf_nspin4_soc_hr/README new file mode 100644 index 00000000000..57a5befabff --- /dev/null +++ b/tests/03_NAO_multik/scf_nspin4_soc_hr/README @@ -0,0 +1,7 @@ +Self-consistent nspin=4 O2 H(R)/S(R) regression, with SOC. +O-O distance 2.3 bohr in an 18-bohr cubic cell; existing O FR PP and minimal 6-bohr 1s1p orbitals. +PBE/LCAO, 15 Ry, Gamma 1x1x1; initial moments (1/sqrt(2),1/sqrt(2),0) muB per atom. +Full SCF uses scf_thr=1e-7, scf_nmax=50, Pulay 0.4 and mixing_gg0=3; no DeltaSpin. +References are complete raw 16x16 complex matrices with only R=0 and finite y magnetization. +Repeated local GNU/Intel runs pass the unchanged matrix comparator; the unfixed parent fails H. +These compact parameters test the assembly regression rather than material-property convergence. diff --git a/tests/03_NAO_multik/scf_nspin4_soc_hr/STRU b/tests/03_NAO_multik/scf_nspin4_soc_hr/STRU new file mode 100644 index 00000000000..8a2d235ee6d --- /dev/null +++ b/tests/03_NAO_multik/scf_nspin4_soc_hr/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +O 15.999 O_ONCV_PBE_FR-1.0.upf + +NUMERICAL_ORBITAL +O_gga_6au_60Ry_1s1p.orb + +LATTICE_CONSTANT +18 + +LATTICE_VECTORS +1 0 0 +0 1 0 +0 0 1 + +ATOMIC_POSITIONS +Direct + +O +0.0 +2 +0.5 0.5 0.43611111111111112 0 0 0 mag 0.7071067811865475 0.7071067811865475 0 +0.5 0.5 0.56388888888888888 0 0 0 mag 0.7071067811865475 0.7071067811865475 0 diff --git a/tests/03_NAO_multik/scf_nspin4_soc_hr/hrs1_nao.csr.ref b/tests/03_NAO_multik/scf_nspin4_soc_hr/hrs1_nao.csr.ref new file mode 100644 index 00000000000..edd4d50eb7a --- /dev/null +++ b/tests/03_NAO_multik/scf_nspin4_soc_hr/hrs1_nao.csr.ref @@ -0,0 +1,93 @@ + --- Ionic Step 1 --- + # print H matrix in real space H(R) + 1 # number of spin directions + 1 # spin index, E_Fermi = -6.68505 eV + 16 # number of localized basis + 1 # number of Bravais lattice vector R + + user_defined_lattice + 9.52519 + 1 0 0 + 0 1 0 + 0 0 1 + O + 2 + Direct + 0.5 0.5 0.436111111110222 + 0.5 0.5 0.563888888889778 + + #----------------------------------------------------------------------# + # CSR Format # + # The outer loop corresponds to the number of Bravais lattice vectors. # + # The first line contains the index of the Bravais lattice vector # + # (Rx, Ry, Rz), followed by the number of non-zero elements. # + # The subsequent lines consist of three blocks of data, which are # + # values, column indices, row pointers. # + #----------------------------------------------------------------------# + + 0 0 0 256 + # CSR values + (-2.004383498629e+00,0.000000000000e+00) (-4.378436323814e-02,4.378436323814e-02) (-4.154786008256e-01,0.000000000000e+00) (9.594375732042e-04,-9.594375732042e-04) (2.188274841787e-05,0.000000000000e+00) (-1.654355282713e-06,-1.108420439992e-16) + (2.188274841745e-05,0.000000000000e+00) (1.132320665990e-16,1.654355282663e-06) (-1.004647685204e+00,0.000000000000e+00) (-8.827922966156e-03,8.827922966156e-03) (1.093397158138e+00,0.000000000000e+00) (9.832992212382e-03,-9.832992212382e-03) + (-1.790536517864e-07,0.000000000000e+00) (-3.550782390893e-05,-3.185158553823e-18) (-1.790536519514e-07,0.000000000000e+00) (1.234122545089e-17,3.550782390893e-05) (-4.378436323814e-02,-4.378436323814e-02) (-2.004383498629e+00,0.000000000000e+00) + (9.594375732042e-04,9.594375732042e-04) (-4.154786008256e-01,0.000000000000e+00) (1.654355282982e-06,1.108420439992e-16) (-2.188274842218e-05,0.000000000000e+00) (1.132320665990e-16,1.654355283032e-06) (-2.188274842260e-05,0.000000000000e+00) + (-8.827922966156e-03,-8.827922966156e-03) (-1.004647685204e+00,0.000000000000e+00) (9.832992212382e-03,9.832992212382e-03) (1.093397158138e+00,0.000000000000e+00) (3.550782390896e-05,3.185158553823e-18) (1.790536512762e-07,0.000000000000e+00) + (1.234122545089e-17,3.550782390897e-05) (1.790536511122e-07,0.000000000000e+00) (-4.154786008256e-01,0.000000000000e+00) (9.594375732042e-04,-9.594375732042e-04) (-1.157395266026e+00,0.000000000000e+00) (-1.903000544585e-02,1.903000544585e-02) + (-2.853326133376e-05,0.000000000000e+00) (8.973061401638e-04,2.098216053230e-16) (-2.853326133407e-05,0.000000000000e+00) (-4.455501767514e-17,-8.973061401640e-04) (-1.093397158138e+00,0.000000000000e+00) (-9.832992212353e-03,9.832992212353e-03) + (8.102027314692e-01,0.000000000000e+00) (1.899165610565e-03,-1.899165610565e-03) (-3.264529049088e-06,0.000000000000e+00) (-3.947658458326e-05,-4.530762104793e-18) (-3.264529049261e-06,0.000000000000e+00) (1.966384542183e-17,3.947658458327e-05) + (9.594375732042e-04,9.594375732042e-04) (-4.154786008256e-01,0.000000000000e+00) (-1.903000544585e-02,-1.903000544585e-02) (-1.157395266026e+00,0.000000000000e+00) (-8.973061401642e-04,-2.098216053230e-16) (2.853326133379e-05,0.000000000000e+00) + (-4.455501767514e-17,-8.973061401641e-04) (2.853326133345e-05,0.000000000000e+00) (-9.832992212353e-03,-9.832992212353e-03) (-1.093397158138e+00,0.000000000000e+00) (1.899165610565e-03,1.899165610565e-03) (8.102027314692e-01,0.000000000000e+00) + (3.947658458332e-05,4.530762104793e-18) (3.264529048291e-06,0.000000000000e+00) (1.966384542183e-17,3.947658458331e-05) (3.264529048126e-06,0.000000000000e+00) (2.188274841788e-05,0.000000000000e+00) (1.654355282982e-06,-1.108330402869e-16) + (-2.853326133376e-05,0.000000000000e+00) (-8.973061401642e-04,2.092659055830e-16) (-7.974284579056e-01,0.000000000000e+00) (-5.630200558565e-02,5.630198117140e-02) (-4.806746675944e-09,-9.008532559618e-04) (-3.786486325673e-08,3.786486315883e-08) + (1.790536511522e-07,0.000000000000e+00) (-3.550782390894e-05,-7.114150526696e-19) (-3.264529048043e-06,0.000000000000e+00) (3.947658458329e-05,-3.857801124959e-18) (-4.148020091756e-01,0.000000000000e+00) (-6.023432244226e-03,6.023428942609e-03) + (-5.745379495785e-10,-4.122872387800e-05) (-9.266915070238e-09,9.266915063236e-09) (-1.654355282713e-06,1.108330402869e-16) (-2.188274842218e-05,0.000000000000e+00) (8.973061401638e-04,-2.092659055830e-16) (2.853326133379e-05,0.000000000000e+00) + (-5.630200558565e-02,-5.630198117140e-02) (-7.974284579056e-01,0.000000000000e+00) (-3.786486325673e-08,-3.786486315883e-08) (-4.806746667032e-09,9.008532559618e-04) (3.550782390896e-05,7.114150526696e-19) (-1.790536519126e-07,0.000000000000e+00) + (-3.947658458329e-05,3.857801124959e-18) (3.264529049355e-06,0.000000000000e+00) (-6.023432244226e-03,-6.023428942609e-03) (-4.148020091756e-01,0.000000000000e+00) (-9.266915070238e-09,-9.266915063236e-09) (-5.745379638231e-10,4.122872387800e-05) + (2.188274841744e-05,0.000000000000e+00) (1.128110050133e-16,-1.654355283032e-06) (-2.853326133392e-05,0.000000000000e+00) (-4.412980109130e-17,8.973061401641e-04) (-4.806746620283e-09,9.008532559618e-04) (-3.786486325632e-08,3.786486315879e-08) + (-7.974284579056e-01,0.000000000000e+00) (-5.630198117140e-02,5.630200558565e-02) (1.790536510459e-07,0.000000000000e+00) (1.179101934482e-17,3.550782390892e-05) (-3.264529048050e-06,0.000000000000e+00) (-1.542578151500e-17,-3.947658458326e-05) + (-5.745379395628e-10,4.122872387800e-05) (-9.266915070151e-09,9.266915063253e-09) (-4.148020091756e-01,0.000000000000e+00) (-6.023428942609e-03,6.023432244226e-03) (1.128110050133e-16,-1.654355282663e-06) (-2.188274842261e-05,0.000000000000e+00) + (-4.412980109130e-17,8.973061401640e-04) (2.853326133360e-05,0.000000000000e+00) (-3.786486325632e-08,-3.786486315879e-08) (-4.806746611373e-09,-9.008532559618e-04) (-5.630198117140e-02,-5.630200558565e-02) (-7.974284579056e-01,0.000000000000e+00) + (1.179101934482e-17,3.550782390897e-05) (-1.790536520225e-07,0.000000000000e+00) (-1.542578151500e-17,-3.947658458332e-05) (3.264529049361e-06,0.000000000000e+00) (-9.266915070151e-09,-9.266915063253e-09) (-5.745379538074e-10,-4.122872387800e-05) + (-6.023428942609e-03,-6.023432244226e-03) (-4.148020091756e-01,0.000000000000e+00) (-1.004647685204e+00,0.000000000000e+00) (-8.827922966156e-03,8.827922966156e-03) (-1.093397158138e+00,0.000000000000e+00) (-9.832992212353e-03,9.832992212353e-03) + (1.790536511522e-07,0.000000000000e+00) (3.550782390896e-05,-7.114150526696e-19) (1.790536510459e-07,0.000000000000e+00) (1.179101934482e-17,-3.550782390897e-05) (-2.004383498630e+00,0.000000000000e+00) (-4.378436323800e-02,4.378436323800e-02) + (4.154786008255e-01,0.000000000000e+00) (-9.594375731979e-04,9.594375731979e-04) (-2.188274842248e-05,0.000000000000e+00) (1.654355283112e-06,-1.692661408515e-16) (-2.188274842149e-05,0.000000000000e+00) (1.334640479212e-16,-1.654355282982e-06) + (-8.827922966156e-03,-8.827922966156e-03) (-1.004647685204e+00,0.000000000000e+00) (-9.832992212353e-03,-9.832992212353e-03) (-1.093397158138e+00,0.000000000000e+00) (-3.550782390894e-05,7.114150526696e-19) (-1.790536519126e-07,0.000000000000e+00) + (1.179101934482e-17,-3.550782390892e-05) (-1.790536520225e-07,0.000000000000e+00) (-4.378436323800e-02,-4.378436323800e-02) (-2.004383498630e+00,0.000000000000e+00) (-9.594375731979e-04,-9.594375731979e-04) (4.154786008255e-01,0.000000000000e+00) + (-1.654355282583e-06,1.692661408515e-16) (2.188274841728e-05,0.000000000000e+00) (1.334640479212e-16,-1.654355282713e-06) (2.188274841837e-05,0.000000000000e+00) (1.093397158138e+00,0.000000000000e+00) (9.832992212382e-03,-9.832992212382e-03) + (8.102027314692e-01,0.000000000000e+00) (1.899165610565e-03,-1.899165610565e-03) (-3.264529048043e-06,0.000000000000e+00) (-3.947658458329e-05,-3.857801124959e-18) (-3.264529048050e-06,0.000000000000e+00) (-1.542578151500e-17,3.947658458332e-05) + (4.154786008255e-01,0.000000000000e+00) (-9.594375731979e-04,9.594375731979e-04) (-1.157395266026e+00,0.000000000000e+00) (-1.903000544581e-02,1.903000544581e-02) (-2.853326133362e-05,0.000000000000e+00) (8.973061401643e-04,-2.317996996394e-16) + (-2.853326133347e-05,0.000000000000e+00) (7.380830795484e-17,-8.973061401641e-04) (9.832992212382e-03,9.832992212382e-03) (1.093397158138e+00,0.000000000000e+00) (1.899165610565e-03,1.899165610565e-03) (8.102027314692e-01,0.000000000000e+00) + (3.947658458329e-05,3.857801124959e-18) (3.264529049355e-06,0.000000000000e+00) (-1.542578151500e-17,3.947658458326e-05) (3.264529049361e-06,0.000000000000e+00) (-9.594375731979e-04,-9.594375731979e-04) (4.154786008255e-01,0.000000000000e+00) + (-1.903000544581e-02,-1.903000544581e-02) (-1.157395266026e+00,0.000000000000e+00) (-8.973061401638e-04,2.317996996394e-16) (2.853326133399e-05,0.000000000000e+00) (7.380830795484e-17,-8.973061401640e-04) (2.853326133419e-05,0.000000000000e+00) + (-1.790536517864e-07,0.000000000000e+00) (3.550782390896e-05,-3.185158553823e-18) (-3.264529049088e-06,0.000000000000e+00) (3.947658458332e-05,-4.530762104793e-18) (-4.148020091756e-01,0.000000000000e+00) (-6.023432244226e-03,6.023428942609e-03) + (-5.745379395628e-10,-4.122872387800e-05) (-9.266915070151e-09,9.266915063253e-09) (-2.188274842259e-05,0.000000000000e+00) (-1.654355282583e-06,-1.711007811797e-16) (-2.853326133360e-05,0.000000000000e+00) (-8.973061401638e-04,-2.317345988062e-16) + (-7.974284579061e-01,0.000000000000e+00) (-5.630200558547e-02,5.630198117122e-02) (-4.806746364336e-09,-9.008532559618e-04) (-3.786486327102e-08,3.786486327571e-08) (-3.550782390893e-05,3.185158553823e-18) (1.790536512762e-07,0.000000000000e+00) + (-3.947658458326e-05,4.530762104793e-18) (3.264529048291e-06,0.000000000000e+00) (-6.023432244226e-03,-6.023428942609e-03) (-4.148020091756e-01,0.000000000000e+00) (-9.266915070151e-09,-9.266915063253e-09) (-5.745379538074e-10,4.122872387800e-05) + (1.654355283112e-06,1.711007811797e-16) (2.188274841717e-05,0.000000000000e+00) (8.973061401643e-04,2.317345988062e-16) (2.853326133401e-05,0.000000000000e+00) (-5.630200558547e-02,-5.630198117122e-02) (-7.974284579061e-01,0.000000000000e+00) + (-3.786486327102e-08,-3.786486327571e-08) (-4.806746666688e-09,9.008532559618e-04) (-1.790536519514e-07,0.000000000000e+00) (1.234122545089e-17,-3.550782390897e-05) (-3.264529049261e-06,0.000000000000e+00) (1.966384542183e-17,-3.947658458331e-05) + (-5.745379495785e-10,4.122872387800e-05) (-9.266915070238e-09,9.266915063236e-09) (-4.148020091756e-01,0.000000000000e+00) (-6.023428942609e-03,6.023432244226e-03) (-2.188274842177e-05,0.000000000000e+00) (1.337552221918e-16,1.654355282715e-06) + (-2.853326133347e-05,0.000000000000e+00) (7.346774771233e-17,8.973061401640e-04) (-4.806746307552e-09,9.008532559618e-04) (-3.786486327143e-08,3.786486327919e-08) (-7.974284579061e-01,0.000000000000e+00) (-5.630198117122e-02,5.630200558547e-02) + (1.234122545089e-17,-3.550782390893e-05) (1.790536511122e-07,0.000000000000e+00) (1.966384542183e-17,-3.947658458327e-05) (3.264529048126e-06,0.000000000000e+00) (-9.266915070238e-09,-9.266915063236e-09) (-5.745379638231e-10,-4.122872387800e-05) + (-6.023428942609e-03,-6.023432244226e-03) (-4.148020091756e-01,0.000000000000e+00) (1.337552221918e-16,1.654355282979e-06) (2.188274841809e-05,0.000000000000e+00) (7.346774771233e-17,8.973061401641e-04) (2.853326133419e-05,0.000000000000e+00) + (-3.786486327143e-08,-3.786486327919e-08) (-4.806746609904e-09,-9.008532559618e-04) (-5.630198117122e-02,-5.630200558547e-02) (-7.974284579061e-01,0.000000000000e+00) + # CSR column indices + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + # CSR row pointers + 0 16 32 48 64 80 96 112 128 144 160 176 192 208 224 240 + 256 + diff --git a/tests/03_NAO_multik/scf_nspin4_soc_hr/result.ref b/tests/03_NAO_multik/scf_nspin4_soc_hr/result.ref new file mode 100644 index 00000000000..99a1c78f02c --- /dev/null +++ b/tests/03_NAO_multik/scf_nspin4_soc_hr/result.ref @@ -0,0 +1,5 @@ +etotref -861.8596226171877 +etotperatomref -430.9298113086 +CompareHR_pass 0 +CompareSR_pass 0 +totaltimeref 1.65 diff --git a/tests/03_NAO_multik/scf_nspin4_soc_hr/sr_nao.csr.ref b/tests/03_NAO_multik/scf_nspin4_soc_hr/sr_nao.csr.ref new file mode 100644 index 00000000000..0ce0e2fe378 --- /dev/null +++ b/tests/03_NAO_multik/scf_nspin4_soc_hr/sr_nao.csr.ref @@ -0,0 +1,44 @@ + --- Ionic Step 1 --- + # print S matrix in real space S(R) + 1 # number of spin directions + 1 # spin index + 16 # number of localized basis + 1 # number of Bravais lattice vector R + + user_defined_lattice + 9.52519 + 1 0 0 + 0 1 0 + 0 0 1 + O + 2 + Direct + 0.5 0.5 0.436111111110222 + 0.5 0.5 0.563888888889778 + + #----------------------------------------------------------------------# + # CSR Format # + # The outer loop corresponds to the number of Bravais lattice vectors. # + # The first line contains the index of the Bravais lattice vector # + # (Rx, Ry, Rz), followed by the number of non-zero elements. # + # The subsequent lines consist of three blocks of data, which are # + # values, column indices, row pointers. # + #----------------------------------------------------------------------# + + 0 0 0 40 + # CSR values + (1.000000000000e+00,0.000000000000e+00) (3.122772551440e-01,0.000000000000e+00) (-3.769119232454e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (3.122772551440e-01,0.000000000000e+00) (-3.769119232454e-01,0.000000000000e+00) + (1.000000000000e+00,0.000000000000e+00) (3.769119232454e-01,0.000000000000e+00) (-2.556149750289e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (3.769119232454e-01,0.000000000000e+00) (-2.556149750289e-01,0.000000000000e+00) + (1.000000000000e+00,0.000000000000e+00) (2.212660810968e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (2.212660810968e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (2.212660810968e-01,0.000000000000e+00) + (1.000000000000e+00,0.000000000000e+00) (2.212660810968e-01,0.000000000000e+00) (3.122772551440e-01,0.000000000000e+00) (3.769119232454e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (3.122772551440e-01,0.000000000000e+00) + (3.769119232454e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (-3.769119232454e-01,0.000000000000e+00) (-2.556149750289e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (-3.769119232454e-01,0.000000000000e+00) + (-2.556149750289e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (2.212660810968e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (2.212660810968e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) + (2.212660810968e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (2.212660810968e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) + # CSR column indices + 0 8 10 1 9 11 2 8 10 3 9 11 4 12 5 13 + 6 14 7 15 0 2 8 1 3 9 0 2 10 1 3 11 + 4 12 5 13 6 14 7 15 + # CSR row pointers + 0 3 6 9 12 14 16 18 20 23 26 29 32 34 36 38 + 40 +