Symmetrize W_mp2

cp2k · Dec 9, 2021 · 2c76f4a · 2c76f4a
1 parent 41b3817
commit 2c76f4a
Show file tree

Hide file tree

Showing 2 changed files with 5 additions and 4 deletions.
diff --git a/src/mp2_cphf.F b/src/mp2_cphf.F
@@ -446,7 +446,8 @@ SUBROUTINE solve_z_vector_eq(qs_env, mp2_env, para_env, dft_control, &
          CALL cp_gemm('N', 'N', dimen, dimen, dimen, 1.0_dp, &
                       mo_coeff(ispin)%matrix, W_mo(ispin)%matrix, 0.0_dp, fm_back)
          CALL cp_fm_release(W_mo(ispin)%matrix)
-         CALL cp_dbcsr_plus_fm_fm_t(p_env%w1(1)%matrix, fm_back, mo_coeff(ispin)%matrix, dimen, 1.0_dp, .TRUE.)
+         CALL cp_dbcsr_plus_fm_fm_t(p_env%w1(1)%matrix, fm_back, mo_coeff(ispin)%matrix, dimen, 0.5_dp, .TRUE.)
+         CALL cp_dbcsr_plus_fm_fm_t(p_env%w1(1)%matrix, mo_coeff(ispin)%matrix, fm_back, dimen, 0.5_dp, .TRUE.)
       END DO
       DEALLOCATE (W_mo)
 

diff --git a/tests/QS/regtest-mp2-grad/TEST_FILES b/tests/QS/regtest-mp2-grad/TEST_FILES
@@ -1,12 +1,12 @@
-H2O_grad_mme.inp                                      11      5e-09            -16.766973026874989
+H2O_grad_mme.inp                                      11      6e-09            -16.766973026874989
 H2O_grad_gpw.inp                                      11      7e-08            -16.990048927268898
 H2_H2_no_freeHFX.inp                                  11      2e-13             -2.307710999246907
 O2_dyn.inp                                            11      2e-11            -31.519148246527102
 O2_dyn_mme.inp                                        72       1e-8                     0.50585576
 CH_dyn_screen.inp                                     11      2e-04             -5.700371305153854
-MOM_MP2_geoopt.inp                                    11      2e-06            -13.969926262647746
+MOM_MP2_geoopt.inp                                    11      4e-06            -13.969926262647746
 H2O_MD_mme.inp                                        11      1e-10            -17.056807598425291
 H2_MP2_debug.inp                                      11      1e-10             -1.146241031776471
-H2O_grad_ri-hfx.inp                                   11      5e-09            -16.764370375058888
+H2O_grad_ri-hfx.inp                                   11      6e-09            -16.764370375058888
 O2_dyn_ri-hfx.inp                                     11      1e-10            -31.518511363027905
 #EOF