singles correction (RSE) to RPA

cp2k · Aug 23, 2019 · 1e6dd03 · mbanck · Aug 24, 2019 · 1e6dd03
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Showing 12 changed files with 254 additions and 1 deletion.
diff --git a/src/common/bibliography.F b/src/common/bibliography.F
@@ -83,7 +83,8 @@ MODULE bibliography
                             Becke1988b, Migliore2009, Mavros2015, Holmberg2017, Marek2014, &
                             Stoychev2016, Futera2017, Bailey2006, Papior2017, Lehtola2018, &
                             Brieuc2016, Barca2018, Scheiber2018, Huang2011, Heaton_Burgess2007, &
-                            Schuett2018, Holmberg2018, Togo2018, Staub2019, Grimme2017, Kondov2007
+                            Schuett2018, Holmberg2018, Togo2018, Staub2019, Grimme2017, Kondov2007, &
+                            Ren2011, Ren2013
 
 CONTAINS
 
@@ -4017,6 +4018,36 @@ SUBROUTINE add_all_references()
                          "ER"), &
                          DOI="10.1063/1.3700154")
 
+      CALL add_reference(key=Ren2011, ISI_record=s2a( &
+                         "AU Ren,Xinguo", &
+                         "   Tkatchenko,Aleksandre", &
+                         "   Rinke,Patrick", &
+                         "   Scgeffler,Matthias", &
+                         "TI Beyond the Random-Phase Approximation for the Electron Correlation Energy: ", &
+                         "   The Importance of Single Excitations", &
+                         "SO PHYSICAL REVIEW LETTERS", &
+                         "PY 2011", &
+                         "VL 106", &
+                         "IS 15", &
+                         "BP 153003", &
+                         "ER"), &
+                         DOI="10.1103/PhysRevLett.106.153003")
+
+      CALL add_reference(key=Ren2013, ISI_record=s2a( &
+                         "AU Ren,Xinguo", &
+                         "   Rinke,Patrick", &
+                         "   Scuseria,Gustavo", &
+                         "   Scgeffler,Matthias", &
+                         "TI Renormalized second-order perturbation theory for the electron correlation energy: ", &
+                         "   Concept, implementation, and benchmarks", &
+                         "SO PHYSICAL REVIEW B", &
+                         "PY 2013", &
+                         "VL 88", &
+                         "IS 3", &
+                         "BP 035120", &
+                         "ER"), &
+                         DOI="10.1103/PhysRevB.88.035120")
+
    END SUBROUTINE add_all_references
 
 END MODULE bibliography
diff --git a/src/input_cp2k_mp2.F b/src/input_cp2k_mp2.F
@@ -582,6 +582,17 @@ SUBROUTINE create_ri_rpa(section)
       CALL section_add_keyword(section, keyword)
       CALL keyword_release(keyword)
 
+      CALL keyword_create( &
+         keyword, __LOCATION__, &
+         name="RSE", &
+         variants=(/"SE"/), &
+         description="Decide whether to add singles correction.", &
+         usage="RI_AXK", &
+         default_l_val=.FALSE., &
+         lone_keyword_l_val=.TRUE.)
+      CALL section_add_keyword(section, keyword)
+      CALL keyword_release(keyword)
+
       CALL keyword_create( &
          keyword, __LOCATION__, &
          name="ADMM", &

diff --git a/src/mp2.F b/src/mp2.F
@@ -723,13 +723,22 @@ SUBROUTINE mp2_main(qs_env, calc_forces)
          IF (mp2_env%ri_rpa%do_ri_axk) THEN
             IF (unit_nr > 0) WRITE (unit_nr, '(T3,A,T56,F25.14)') 'RI-RPA-AXK energy=', mp2_env%ri_rpa%ener_axk
          ENDIF
+         IF (mp2_env%ri_rpa%do_rse) THEN
+            IF (unit_nr > 0) WRITE (unit_nr, '(T3,A,T56,F25.14)') 'Diagonal singles correction (dRSE) = ', &
+               mp2_env%ri_rpa%rse_corr_diag
+            IF (unit_nr > 0) WRITE (unit_nr, '(T3,A,T56,F25.14)') 'Full singles correction (RSE) =', &
+               mp2_env%ri_rpa%rse_corr
+         ENDIF
       END IF
       IF (unit_nr > 0) WRITE (unit_nr, *)
 
       ! we have it !!!!
       IF (mp2_env%ri_rpa%do_ri_axk) THEN
          Emp2 = Emp2+mp2_env%ri_rpa%ener_axk
       ENDIF
+      IF (mp2_env%ri_rpa%do_rse) THEN
+         Emp2 = Emp2+mp2_env%ri_rpa%rse_corr
+      ENDIF
       energy%mp2 = Emp2
       energy%total = energy%total+Emp2
 

diff --git a/src/mp2_gpw.F b/src/mp2_gpw.F
@@ -133,6 +133,7 @@ MODULE mp2_gpw
    USE qs_rho_types,                    ONLY: qs_rho_get,&
                                               qs_rho_type
    USE rpa_main,                        ONLY: rpa_ri_compute_en
+   USE rpa_rse,                         ONLY: rse_energy
    USE task_list_methods,               ONLY: generate_qs_task_list
    USE task_list_types,                 ONLY: allocate_task_list,&
                                               deallocate_task_list,&
@@ -739,6 +740,12 @@ SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
                                    mp2_env%mp2_gpw%eps_filter, BIb_C_beta, homo_beta, Eigenval_beta, &
                                    gd_B_virtual_beta, &
                                    mo_coeff_beta, BIb_C_gw_beta, gw_corr_lev_occ_beta, gw_corr_lev_virt_beta)
+
+            IF (mp2_env%ri_rpa%do_rse) &
+               CALL rse_energy(qs_env, mp2_env, para_env, dft_control, &
+                               mo_coeff, nmo, homo, Eigenval, &
+                               Eigenval_beta, homo_beta, mo_coeff_beta)
+
          ELSE
             CALL rpa_ri_compute_en(qs_env, Emp2, mp2_env, BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, &
                                    para_env, para_env_sub_RPA, color_sub, &
@@ -753,6 +760,10 @@ SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
                                    starts_array_mc_t, ends_array_mc_t, &
                                    mat_3c_overl_int_mao_for_occ, mat_3c_overl_int_mao_for_virt, &
                                    mp2_env%mp2_gpw%eps_filter)
+
+            IF (mp2_env%ri_rpa%do_rse) &
+               CALL rse_energy(qs_env, mp2_env, para_env, dft_control, &
+                               mo_coeff, nmo, homo, Eigenval)
          END IF
 
          IF (do_im_time) THEN

diff --git a/src/mp2_setup.F b/src/mp2_setup.F
@@ -119,6 +119,9 @@ SUBROUTINE read_mp2_section(input, mp2_env)
       CALL section_vals_val_get(mp2_section, "RI_RPA%AXK", &
                                 l_val=mp2_env%ri_rpa%do_ri_axk)
 
+      CALL section_vals_val_get(mp2_section, "RI_RPA%RSE", &
+                                l_val=mp2_env%ri_rpa%do_rse)
+
       CALL section_vals_val_get(mp2_section, "RI_RPA%RI_G0W0%CORR_MOS_OCC", &
                                 i_val=mp2_env%ri_g0w0%corr_mos_occ)
       CALL section_vals_val_get(mp2_section, "RI_RPA%RI_G0W0%CORR_MOS_VIRT", &

diff --git a/src/mp2_types.F b/src/mp2_types.F
@@ -104,9 +104,12 @@ MODULE mp2_types
       LOGICAL                  :: do_admm
       LOGICAL                  :: do_RI_overlap
       LOGICAL                  :: do_ri_axk
+      LOGICAL                  :: do_rse
       TYPE(dbcsr_type), POINTER             :: mo_coeff_o, &
                                                mo_coeff_v
       REAL(KIND=dp)            :: ener_axk
+      REAL(KIND=dp)            :: rse_corr_diag
+      REAL(KIND=dp)            :: rse_corr
    END TYPE
 
    TYPE ri_rpa_im_time_util

diff --git a/src/rpa_main.F b/src/rpa_main.F
@@ -16,6 +16,8 @@ MODULE rpa_main
    USE bibliography,                    ONLY: Bates2013,&
                                               DelBen2013,&
                                               DelBen2015,&
+                                              Ren2011,&
+                                              Ren2013,&
                                               cite_reference
    USE bse,                             ONLY: do_subspace_iterations,&
                                               mult_B_with_W_and_fill_local_3c_arrays
@@ -260,6 +262,10 @@ SUBROUTINE rpa_ri_compute_en(qs_env, Erpa, mp2_env, BIb_C, BIb_C_gw, BIb_C_bse_i
          CALL cite_reference(Bates2013)
 
       ENDIF
+      IF (mp2_env%ri_rpa%do_rse) THEN
+         CALL cite_reference(Ren2011)
+         CALL cite_reference(Ren2013)
+      ENDIF
 
       my_open_shell = .FALSE.
       IF (PRESENT(BIb_C_beta) .AND. &

diff --git a/tests/QS/regtest-ri-rpa-rse/Cubic_RPA_RSE_H2.inp b/tests/QS/regtest-ri-rpa-rse/Cubic_RPA_RSE_H2.inp
@@ -0,0 +1,85 @@
+&GLOBAL                                                                                           
+  PROJECT  RI_RPA_cubic_RSE_H2
+  PRINT_LEVEL MEDIUM
+  RUN_TYPE ENERGY
+  &TIMINGS
+     THRESHOLD 0.01
+  &END
+&END GLOBAL
+&FORCE_EVAL
+  METHOD Quickstep
+  &DFT
+    BASIS_SET_FILE_NAME  HFX_BASIS
+    POTENTIAL_FILE_NAME  GTH_POTENTIALS
+    &MGRID
+      CUTOFF  100
+      REL_CUTOFF  20
+    &END MGRID
+    &POISSON
+      PERIODIC NONE
+      POISSON_SOLVER MT
+    &END POISSON
+    &QS
+      METHOD GPW
+      EPS_DEFAULT 1.0E-15
+      EPS_PGF_ORB 1.0E-30
+    &END QS
+    &SCF
+      SCF_GUESS ATOMIC
+      EPS_SCF 1.0E-7
+      MAX_SCF 100
+      &PRINT
+        &RESTART OFF
+        &END
+      &END
+    &END SCF
+    &XC
+      &XC_FUNCTIONAL PBE
+      &END XC_FUNCTIONAL
+      &WF_CORRELATION
+        METHOD  RI_RPA_GPW
+        RI OVERLAP
+        &WFC_GPW
+          ! normally, this EPS_FILTER controls the accuracy and 
+          ! the time for the cubic_scaling RPA calculation
+          EPS_FILTER  1.0E-4
+          EPS_GRID    1.0E-4
+        &END
+!        ERI_METHOD MME
+        ERI_METHOD OS
+        IM_TIME
+        &RI_RPA
+          RPA_NUM_QUAD_POINTS  6
+          MINIMAX
+          RSE .TRUE.
+          &HF
+            FRACTION 1.0000000
+            &SCREENING
+              EPS_SCHWARZ 1.0E-8
+              SCREEN_ON_INITIAL_P FALSE
+            &END SCREENING
+          &END HF
+        &END RI_RPA
+        MEMORY  200.
+        NUMBER_PROC  1
+      &END
+    &END XC
+  &END DFT
+  &SUBSYS
+    &CELL
+      ABC [angstrom]  9.000   9.000  9.000
+      PERIODIC NONE
+    &END CELL
+    &KIND H
+      BASIS_SET  DZVP-GTH
+      BASIS_SET RI_AUX  RI_DZVP-GTH
+      POTENTIAL  GTH-PBE-q1
+    &END KIND
+    &TOPOLOGY
+      COORD_FILE_NAME  H2.xyz
+      COORD_FILE_FORMAT xyz
+      &CENTER_COORDINATES
+      &END
+    &END TOPOLOGY
+  &END SUBSYS
+&END FORCE_EVAL
diff --git a/tests/QS/regtest-ri-rpa-rse/H2.xyz b/tests/QS/regtest-ri-rpa-rse/H2.xyz
@@ -0,0 +1,4 @@
+  2
+
+  H       0.000000    0.000000    -0.111000
+  H       0.000000   -0.744000     0.495000
diff --git a/tests/QS/regtest-ri-rpa-rse/RI_RPA_RSE_H2_minus.inp b/tests/QS/regtest-ri-rpa-rse/RI_RPA_RSE_H2_minus.inp
@@ -0,0 +1,86 @@
+&GLOBAL                                                                                           
+  PROJECT  RI_RPA_RSE_H2_minus
+  PRINT_LEVEL MEDIUM
+  RUN_TYPE ENERGY
+  &TIMINGS
+     THRESHOLD 0.01
+  &END
+&END GLOBAL
+&FORCE_EVAL
+  METHOD Quickstep
+  &DFT
+    UKS .TRUE.
+    MULTIPLICITY 2
+    CHARGE -1
+    BASIS_SET_FILE_NAME  HFX_BASIS
+    POTENTIAL_FILE_NAME  GTH_POTENTIALS
+    &MGRID
+      CUTOFF  100
+      REL_CUTOFF  20
+    &END MGRID
+    &POISSON
+      PERIODIC NONE
+      POISSON_SOLVER WAVELET
+    &END POISSON
+    &QS
+      METHOD GPW
+      EPS_DEFAULT 1.0E-15
+      EPS_PGF_ORB 1.0E-30
+    &END QS
+    &SCF
+      SCF_GUESS ATOMIC
+      EPS_SCF 1.0E-7
+      MAX_SCF 100
+      &PRINT
+        &RESTART OFF
+        &END
+      &END
+    &END SCF
+    &XC
+      &XC_FUNCTIONAL PBE
+      &END XC_FUNCTIONAL
+      &WF_CORRELATION
+        METHOD  RI_RPA_GPW
+        &WFC_GPW
+          CUTOFF  100
+          REL_CUTOFF 20
+        &END
+        &RI_RPA
+          RPA_NUM_QUAD_POINTS 40
+          RSE .TRUE.
+          &HF
+            FRACTION 1.0000000
+            &SCREENING
+              EPS_SCHWARZ 1.0E-8
+              SCREEN_ON_INITIAL_P FALSE
+            &END SCREENING
+          &END HF
+        &END RI_RPA
+        MEMORY  200.
+        NUMBER_PROC  1
+      &END
+    &END XC
+  &END DFT
+  &SUBSYS
+    &CELL
+      ABC [angstrom]  8.000   8.000  8.000
+      PERIODIC NONE
+    &END CELL
+    &KIND H
+      BASIS_SET  DZVP-GTH
+      BASIS_SET RI_AUX  RI_DZVP-GTH
+      POTENTIAL  GTH-PBE-q1
+    &END KIND
+    &KIND O
+      BASIS_SET  DZVP-GTH
+      BASIS_SET RI_AUX  RI_DZVP-GTH
+      POTENTIAL  GTH-PBE-q6
+    &END KIND
+    &TOPOLOGY
+      COORD_FILE_NAME  H2.xyz
+      COORD_FILE_FORMAT xyz
+      &CENTER_COORDINATES
+      &END
+    &END TOPOLOGY
+  &END SUBSYS
+&END FORCE_EVAL
diff --git a/tests/QS/regtest-ri-rpa-rse/TEST_FILES b/tests/QS/regtest-ri-rpa-rse/TEST_FILES
@@ -0,0 +1,3 @@
+RI_RPA_RSE_H2_minus.inp                                     11      1e-09             -1.770179828237745
+Cubic_RPA_RSE_H2.inp                                        11      1e-09             -3.265455671390318
+#EOF
diff --git a/tests/TEST_DIRS b/tests/TEST_DIRS
@@ -6,6 +6,7 @@
 QS/regtest-negf
 QS/regtest-negf-fft                                         fftw3
 QS/regtest-ri-rpa-axk                                       libint
+QS/regtest-ri-rpa-rse                                       libint
 QS/regtest-cdft-hirshfeld-2                                 parallel mpiranks>1
 QS/regtest-cdft-hirshfeld
 SIRIUS/regtest-1                                            sirius