ADMM: input(short cuts) and output(write info to output) (#3118)

cp2k · Nov 17, 2023 · e1b64ec · e1b64ec
1 parent 79e6028
commit e1b64ec
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Showing 12 changed files with 572 additions and 40 deletions.
diff --git a/src/cp_control_types.F b/src/cp_control_types.F
@@ -283,6 +283,7 @@ MODULE cp_control_types
 
    TYPE admm_control_type
       REAL(KIND=dp)                        :: eps_filter = 0.0_dp
+      INTEGER                              :: admm_type = 0
       INTEGER                              :: purification_method = 0
       INTEGER                              :: method = 0
       LOGICAL                              :: charge_constrain = .FALSE.

diff --git a/src/cp_control_utils.F b/src/cp_control_utils.F
diff --git a/src/input_constants.F b/src/input_constants.F
@@ -874,6 +874,13 @@ MODULE input_constants
    ! Define scaling of the exchange correction
    INTEGER, PARAMETER, PUBLIC               :: do_admm_exch_scaling_none = 0, &
                                                do_admm_exch_scaling_merlot = 1
+   ! ADMM TYPES
+   INTEGER, PARAMETER, PUBLIC               :: no_admm_type = 0, &
+                                               admm1_type = 1, &
+                                               admm2_type = 2, &
+                                               admms_type = 3, &
+                                               admmp_type = 4, &
+                                               admmq_type = 5
 
    ! Define DFT+U method identifier codes
    INTEGER, PARAMETER, PUBLIC               :: plus_u_lowdin = 1, &

diff --git a/src/input_cp2k_dft.F b/src/input_cp2k_dft.F
@@ -20,7 +20,7 @@ MODULE input_cp2k_dft
       Ehrhardt1985, Eriksen2020, Fattebert2002, Golze2017a, Golze2017b, Guidon2010, &
       Heinzmann1976, Holmberg2017, Holmberg2018, Iannuzzi2005, Iannuzzi2006, Iannuzzi2007, &
       Knizia2013, Kolafa2004, Krack2000, Krack2002, Kuhne2007, Kunert2003, Lippert1997, &
-      Lippert1999, Lu2004, Perdew1981, Repasky2002, Rocha2006, Schenter2008, Schiffmann2015, &
+      Lippert1999, Lu2004, Merlot2014, Perdew1981, Repasky2002, Rocha2006, Schenter2008, Schiffmann2015, &
       Shigeta2001, Stewart1982, Stewart1989, Stewart2007, Thiel1992, VanVoorhis2015, &
       VandeVondele2003, VandeVondele2005a, VandeVondele2005b, VandeVondele2006, Weber2008, &
       Yin2017
@@ -105,7 +105,8 @@ MODULE input_cp2k_dft
       xas_1s_type, xas_2p_type, xas_2s_type, xas_3d_type, xas_3p_type, xas_3s_type, xas_4d_type, &
       xas_4f_type, xas_4p_type, xas_4s_type, xas_dip_len, xas_dip_vel, xas_dscf, xas_none, &
       xas_not_excited, xas_tdp_by_index, xas_tdp_by_kind, xas_tp_fh, xas_tp_flex, xas_tp_hh, &
-      xas_tp_xfh, xas_tp_xhh, xes_tp_val
+      xas_tp_xfh, xas_tp_xhh, xes_tp_val, &
+      no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type
    USE input_cp2k_almo, ONLY: create_almo_scf_section
    USE input_cp2k_distribution, ONLY: create_distribution_section
    USE input_cp2k_ec, ONLY: create_ec_section
@@ -3480,6 +3481,24 @@ SUBROUTINE create_admm_section(section)
                           n_keywords=1, n_subsections=1, repeats=.FALSE., &
                           citations=(/Guidon2010/))
 
+      CALL keyword_create( &
+         keyword, __LOCATION__, &
+         name="ADMM_TYPE", &
+         description="Type of ADMM (sort name) as refered in literature. "// &
+         "This sets values for METHOD, ADMM_PURIFICATION_METHOD, and EXCH_SCALING_MODEL", &
+         enum_c_vals=s2a("NONE", "ADMM1", "ADMM2", "ADMMS", "ADMMP", "ADMMQ"), &
+         enum_desc=s2a("No short name is used, use specific definitions (default)", &
+                       "ADMM1 method from Guidon2010", &
+                       "ADMM2 method from Guidon2010", &
+                       "ADMMS method from Merlot2014", &
+                       "ADMMP method from Merlot2014", &
+                       "ADMMQ method from Merlot2014"), &
+         enum_i_vals=(/no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type/), &
+         default_i_val=no_admm_type, &
+         citations=(/Guidon2010, Merlot2014/))
+      CALL section_add_keyword(section, keyword)
+      CALL keyword_release(keyword)
+
       CALL keyword_create( &
          keyword, __LOCATION__, &
          name="ADMM_PURIFICATION_METHOD", &

diff --git a/src/qs_environment.F b/src/qs_environment.F
@@ -41,14 +41,10 @@ MODULE qs_environment
                                               qs_control_type,&
                                               semi_empirical_control_type,&
                                               xtb_control_type
-   USE cp_control_utils,                ONLY: read_ddapc_section,&
-                                              read_dft_control,&
-                                              read_mgrid_section,&
-                                              read_qs_section,&
-                                              read_tddfpt2_control,&
-                                              read_tddfpt_control,&
-                                              write_dft_control,&
-                                              write_qs_control
+   USE cp_control_utils,                ONLY: &
+        read_ddapc_section, read_dft_control, read_mgrid_section, read_qs_section, &
+        read_tddfpt2_control, read_tddfpt_control, write_admm_control, write_dft_control, &
+        write_qs_control
    USE cp_ddapc_types,                  ONLY: cp_ddapc_ewald_create
    USE cp_log_handling,                 ONLY: cp_get_default_logger,&
                                               cp_logger_get_default_io_unit,&
@@ -1662,6 +1658,11 @@ SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell
          ! Print the Quickstep control parameters
          CALL write_qs_control(dft_control%qs_control, dft_section)
 
+         ! Print the ADMM control parameters
+         IF (dft_control%do_admm) THEN
+            CALL write_admm_control(dft_control%admm_control, dft_section)
+         END IF
+
          ! Print XES/XAS control parameters
          IF (dft_control%do_xas_calculation) THEN
             CALL cite_reference(Iannuzzi2007)

diff --git a/tests/QS/regtest-admm-type/H2O-ADMM1.inp b/tests/QS/regtest-admm-type/H2O-ADMM1.inp
@@ -0,0 +1,63 @@
+&FORCE_EVAL
+    METHOD Quickstep
+    &DFT
+        BASIS_SET_FILE_NAME BASIS_ccGRB_UZH
+        BASIS_SET_FILE_NAME BASIS_ADMM_UZH
+        POTENTIAL_FILE_NAME POTENTIAL_UZH
+        &MGRID
+            CUTOFF 200
+            REL_CUTOFF 40
+        &END MGRID
+        &AUXILIARY_DENSITY_MATRIX_METHOD
+            ADMM_TYPE ADMM1
+            EXCH_CORRECTION_FUNC PBEX
+        &END
+        &QS
+            EPS_DEFAULT 1.0E-12
+            METHOD GPW
+        &END
+        &SCF
+            SCF_GUESS ATOMIC
+            MAX_SCF 5
+        &END SCF
+        &XC
+            &XC_FUNCTIONAL NONE
+            &END XC_FUNCTIONAL
+            &HF
+                FRACTION 1.0
+                &INTERACTION_POTENTIAL
+                  POTENTIAL_TYPE TRUNCATED
+                  CUTOFF_RADIUS 2.0
+                &END
+            &END
+        &END XC
+    &END DFT
+    &SUBSYS
+        &CELL
+            ABC 4.5 4.5 4.5
+            PERIODIC NONE
+        &END CELL
+        &TOPOLOGY
+        &END
+        &COORD
+            O   0.000000    0.000000   -0.065587                                                     
+            H   0.000000   -0.757136    0.520545                                                     
+            H   0.000000    0.757136    0.520545
+        &END COORD
+        &KIND H
+            BASIS_SET ccGRB-D-q1
+            BASIS_SET AUX_FIT admm-dz-q1
+            POTENTIAL GTH-HYB-q1
+        &END KIND
+        &KIND O
+            BASIS_SET ccGRB-D-q6
+            BASIS_SET AUX_FIT admm-dz-q6
+            POTENTIAL GTH-HYB-q6
+        &END KIND
+    &END SUBSYS
+&END FORCE_EVAL
+&GLOBAL
+    PROJECT H2O-ADMM1
+    PRINT_LEVEL MEDIUM
+    RUN_TYPE ENERGY
+&END GLOBAL
diff --git a/tests/QS/regtest-admm-type/H2O-ADMM2.inp b/tests/QS/regtest-admm-type/H2O-ADMM2.inp
@@ -0,0 +1,67 @@
+&FORCE_EVAL
+    METHOD Quickstep
+    &DFT
+        BASIS_SET_FILE_NAME BASIS_ccGRB_UZH
+        BASIS_SET_FILE_NAME BASIS_ADMM_UZH
+        POTENTIAL_FILE_NAME POTENTIAL_UZH
+        &MGRID
+            CUTOFF 200
+            REL_CUTOFF 40
+        &END MGRID
+        &AUXILIARY_DENSITY_MATRIX_METHOD
+            ADMM_TYPE ADMM2
+            EXCH_CORRECTION_FUNC NONE
+        &END
+        &QS
+            EPS_DEFAULT 1.0E-12
+            METHOD GPW
+        &END
+        &SCF
+            SCF_GUESS ATOMIC
+            MAX_SCF 5
+            &OT
+               PRECONDITIONER  FULL_ALL
+               MINIMIZER DIIS
+            &END OT
+        &END SCF
+        &XC
+            &XC_FUNCTIONAL NONE
+            &END XC_FUNCTIONAL
+            &HF
+                FRACTION 1.0
+                &INTERACTION_POTENTIAL
+                  POTENTIAL_TYPE TRUNCATED
+                  CUTOFF_RADIUS 2.0
+                &END
+            &END
+        &END XC
+    &END DFT
+    &SUBSYS
+        &CELL
+            ABC 4.5 4.5 4.5
+            PERIODIC NONE
+        &END CELL
+        &TOPOLOGY
+        &END
+        &COORD
+            O   0.000000    0.000000   -0.065587                                                     
+            H   0.000000   -0.757136    0.520545                                                     
+            H   0.000000    0.757136    0.520545
+        &END COORD
+        &KIND H
+            BASIS_SET ccGRB-D-q1
+            BASIS_SET AUX_FIT admm-dz-q1
+            POTENTIAL GTH-HYB-q1
+        &END KIND
+        &KIND O
+            BASIS_SET ccGRB-D-q6
+            BASIS_SET AUX_FIT admm-dz-q6
+            POTENTIAL GTH-HYB-q6
+        &END KIND
+    &END SUBSYS
+&END FORCE_EVAL
+&GLOBAL
+    PROJECT H2O-ADMM2
+    PRINT_LEVEL MEDIUM
+    RUN_TYPE ENERGY
+&END GLOBAL
diff --git a/tests/QS/regtest-admm-type/H2O-ADMMP-GAPW.inp b/tests/QS/regtest-admm-type/H2O-ADMMP-GAPW.inp
@@ -0,0 +1,62 @@
+&FORCE_EVAL
+    METHOD Quickstep
+    &DFT
+        BASIS_SET_FILE_NAME BASIS_ccGRB_UZH
+        BASIS_SET_FILE_NAME BASIS_ADMM_UZH
+        POTENTIAL_FILE_NAME POTENTIAL_UZH
+        &MGRID
+            CUTOFF 200
+            REL_CUTOFF 40
+        &END MGRID
+        &AUXILIARY_DENSITY_MATRIX_METHOD
+            ADMM_TYPE ADMMP
+        &END
+        &QS
+            EPS_DEFAULT 1.0E-12
+            METHOD GAPW
+        &END
+        &SCF
+            SCF_GUESS ATOMIC
+            MAX_SCF 5
+        &END SCF
+        &XC
+            &XC_FUNCTIONAL NONE
+            &END XC_FUNCTIONAL
+            &HF
+                FRACTION 1.0
+                &INTERACTION_POTENTIAL
+                  POTENTIAL_TYPE TRUNCATED
+                  CUTOFF_RADIUS 2.0
+                &END
+            &END
+        &END XC
+    &END DFT
+    &SUBSYS
+        &CELL
+            ABC 4.5 4.5 4.5
+            PERIODIC NONE
+        &END CELL
+        &TOPOLOGY
+        &END
+        &COORD
+            O   0.000000    0.000000   -0.065587                                                     
+            H   0.000000   -0.757136    0.520545                                                     
+            H   0.000000    0.757136    0.520545
+        &END COORD
+        &KIND H
+            BASIS_SET ccGRB-D-q1
+            BASIS_SET AUX_FIT admm-dz-q1
+            POTENTIAL GTH-HYB-q1
+        &END KIND
+        &KIND O
+            BASIS_SET ccGRB-D-q6
+            BASIS_SET AUX_FIT admm-dz-q6
+            POTENTIAL GTH-HYB-q6
+        &END KIND
+    &END SUBSYS
+&END FORCE_EVAL
+&GLOBAL
+    PROJECT H2O-ADMMP
+    PRINT_LEVEL MEDIUM
+    RUN_TYPE ENERGY
+&END GLOBAL
diff --git a/tests/QS/regtest-admm-type/H2O-ADMMQ-OPTX.inp b/tests/QS/regtest-admm-type/H2O-ADMMQ-OPTX.inp
@@ -0,0 +1,63 @@
+&FORCE_EVAL
+    METHOD Quickstep
+    &DFT
+        BASIS_SET_FILE_NAME BASIS_ccGRB_UZH
+        BASIS_SET_FILE_NAME BASIS_ADMM_UZH
+        POTENTIAL_FILE_NAME POTENTIAL_UZH
+        &MGRID
+            CUTOFF 200
+            REL_CUTOFF 40
+        &END MGRID
+        &AUXILIARY_DENSITY_MATRIX_METHOD
+            ADMM_TYPE ADMMQ
+            EXCH_CORRECTION_FUNC OPTX
+        &END
+        &QS
+            EPS_DEFAULT 1.0E-12
+            METHOD GPW
+        &END
+        &SCF
+            SCF_GUESS ATOMIC
+            MAX_SCF 5
+        &END SCF
+        &XC
+            &XC_FUNCTIONAL NONE
+            &END XC_FUNCTIONAL
+            &HF
+                FRACTION 1.0
+                &INTERACTION_POTENTIAL
+                  POTENTIAL_TYPE TRUNCATED
+                  CUTOFF_RADIUS 2.0
+                &END
+            &END
+        &END XC
+    &END DFT
+    &SUBSYS
+        &CELL
+            ABC 4.5 4.5 4.5
+            PERIODIC NONE
+        &END CELL
+        &TOPOLOGY
+        &END
+        &COORD
+            O   0.000000    0.000000   -0.065587                                                     
+            H   0.000000   -0.757136    0.520545                                                     
+            H   0.000000    0.757136    0.520545
+        &END COORD
+        &KIND H
+            BASIS_SET ccGRB-D-q1
+            BASIS_SET AUX_FIT admm-dz-q1
+            POTENTIAL GTH-HYB-q1
+        &END KIND
+        &KIND O
+            BASIS_SET ccGRB-D-q6
+            BASIS_SET AUX_FIT admm-dz-q6
+            POTENTIAL GTH-HYB-q6
+        &END KIND
+    &END SUBSYS
+&END FORCE_EVAL
+&GLOBAL
+    PROJECT H2O-ADMMQ
+    PRINT_LEVEL MEDIUM
+    RUN_TYPE ENERGY
+&END GLOBAL