Towards constant displacement and efield TB calculations

cp2k · Mar 19, 2019 · 68cf02e · 68cf02e
1 parent 3214a37
commit 68cf02e
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Showing 23 changed files with 492 additions and 274 deletions.
diff --git a/src/efield_tb_methods.F b/src/efield_tb_methods.F
diff --git a/src/qmmm_tb_methods.F b/src/qmmm_tb_methods.F
@@ -22,7 +22,6 @@ MODULE qmmm_tb_methods
         dbcsr_add, dbcsr_copy, dbcsr_get_block_p, dbcsr_iterator_blocks_left, &
         dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, &
         dbcsr_p_type, dbcsr_set
-   USE erf_fn,                          ONLY: erfc
    USE ewald_environment_types,         ONLY: ewald_env_create,&
                                               ewald_env_get,&
                                               ewald_env_release,&

diff --git a/src/xtb_types.F b/src/xtb_types.F
@@ -7,6 +7,14 @@
 !> \brief Definition of the xTB parameter types.
 !> \author JGH (10.2018)
 ! **************************************************************************************************
+! To be done:
+! 1) Ewald defaults options for GMAX, ALPHA, RCUT
+! 2) QM/MM debugging of forces
+! 3) Periodic displacement field (debugging)
+! 4) Check for RTP and EMD
+! 5) Wannier localization
+! 6) Charge Mixing methods: Broyden/Pulay
+! **************************************************************************************************
 MODULE xtb_types
 
    USE cp_log_handling,                 ONLY: cp_get_default_logger,&

diff --git a/tests/QMMM/xTB/regtest/fdeb_1.inp b/tests/QMMM/xTB/regtest/fdeb_1.inp
@@ -3,6 +3,9 @@
   &DFT
     &QS
       METHOD xTB
+      &XTB
+         COULOMB_INTERACTION F
+      &END
     &END QS
     &SCF
       SCF_GUESS MOPAC

diff --git a/tests/QMMM/xTB/regtest/fdeb_3.inp b/tests/QMMM/xTB/regtest/fdeb_3.inp
@@ -3,6 +3,9 @@
   &DFT
     &QS
       METHOD xTB
+      &XTB
+         COULOMB_INTERACTION F
+      &END
     &END QS
     &SCF
       SCF_GUESS MOPAC

diff --git a/tests/QMMM/xTB/regtest/fdeb_4.inp b/tests/QMMM/xTB/regtest/fdeb_4.inp
@@ -3,6 +3,9 @@
   &DFT
     &QS
       METHOD xTB
+      &XTB
+         COULOMB_INTERACTION F
+      &END
     &END QS
     &SCF
       SCF_GUESS MOPAC

diff --git a/tests/TEST_DIRS b/tests/TEST_DIRS
@@ -8,6 +8,7 @@ QS/regtest-cdft-hirshfeld
 SIRIUS/regtest-1                                            libxc sirius elpa scalapack mpiranks=4                                          libxc sirius elpa scalapack mpiranks=4
 xTB/regtest-1
 xTB/regtest-2
+xTB/regtest-3
 QS/regtest-almo-strong
 QS/regtest-elpa-2                                           elpa
 QS/regtest-cdft-5

diff --git a/tests/xTB/regtest-2/H2O-field-gopt-lsd.inp b/tests/xTB/regtest-2/H2O-field-gopt-lsd.inp
@@ -4,6 +4,7 @@
     LSD
     &PRINT
       &MOMENTS
+         PERIODIC T
       &END
     &END
     &PERIODIC_EFIELD
@@ -16,9 +17,6 @@
          DO_EWALD T
       &END
       EPS_DEFAULT 1.0E-12
-      EXTRAPOLATION PS 
-      EXTRAPOLATION_ORDER 2
-      MAP_CONSISTENT
     &END QS
     &SCF
       EPS_SCF 1.0E-6
@@ -31,7 +29,7 @@
     &END SCF
     &POISSON
       &EWALD
-       ALPHA  10.0
+       ALPHA  1.0
        EWALD_TYPE SPME
        GMAX 75
       &END EWALD

diff --git a/tests/xTB/regtest-2/H2O-field-gopt.inp b/tests/xTB/regtest-2/H2O-field-gopt.inp
@@ -3,6 +3,7 @@
   &DFT
     &PRINT
       &MOMENTS
+        PERIODIC T
       &END
     &END
     &PERIODIC_EFIELD
@@ -12,21 +13,18 @@
     &QS
       METHOD xTB
       EPS_DEFAULT 1.0E-12
-      EXTRAPOLATION PS 
-      EXTRAPOLATION_ORDER 2
     &END QS
+    &KPOINTS
+       SCHEME GAMMA
+    &END
     &SCF
       EPS_SCF 1.0E-6
       SCF_GUESS ATOMIC
-      MAX_SCF 6
-      &OT
-         PRECONDITIONER  FULL_SINGLE_INVERSE
-         MINIMIZER DIIS
-      &END
+      MAX_SCF 60
     &END SCF
     &POISSON
       &EWALD
-       ALPHA  10.0
+       ALPHA  1.0
        EWALD_TYPE SPME
        GMAX 75
       &END EWALD

diff --git a/tests/xTB/regtest-2/H2O-field-lsd.inp b/tests/xTB/regtest-2/H2O-field-lsd.inp
@@ -4,34 +4,32 @@
     LSD
     &PRINT
       &MOMENTS
+        PERIODIC T
       &END
     &END
-    BASIS_SET_FILE_NAME GTH_BASIS_SETS
-    POTENTIAL_FILE_NAME POTENTIAL
-    &MGRID
-      CUTOFF 200
-    &END MGRID
     &PERIODIC_EFIELD
        POLARISATION 1 0 0
        INTENSITY 0.001
     &END    
     &QS
+      METHOD xTB
+      &XTB
+         DO_EWALD T
+      &END
       EPS_DEFAULT 1.0E-12
-      EXTRAPOLATION PS 
-      EXTRAPOLATION_ORDER 2
-      MAP_CONSISTENT
     &END QS
+    &POISSON
+      &EWALD
+       ALPHA  1.0
+       EWALD_TYPE SPME
+       GMAX 75
+      &END EWALD
+    &END POISSON
     &SCF
       EPS_SCF 1.0E-6
       SCF_GUESS ATOMIC
-      MAX_SCF 6
-      &OT
-      &END
+      MAX_SCF 60
     &END SCF
-    &XC
-      &XC_FUNCTIONAL PADE
-      &END XC_FUNCTIONAL
-    &END XC
   &END DFT
   &SUBSYS
     &CELL
@@ -42,14 +40,6 @@
     H   0.000000   -0.757136    0.520545 H2O
     H   0.000000    0.757136    0.520545 H2O
     &END COORD
-    &KIND H
-      BASIS_SET DZVP-GTH
-      POTENTIAL GTH-BLYP-q1
-    &END KIND
-    &KIND O
-      BASIS_SET DZVP-GTH
-      POTENTIAL GTH-BLYP-q6
-    &END KIND
   &END SUBSYS
 &END FORCE_EVAL
 &GLOBAL

diff --git a/tests/xTB/regtest-2/H2O-field.inp b/tests/xTB/regtest-2/H2O-field.inp
@@ -3,6 +3,7 @@
   &DFT
     &PRINT
       &MOMENTS
+         PERIODIC T
       &END
       &DERIVATIVES
       &END
@@ -19,31 +20,22 @@
     &SCF
       EPS_SCF 1.e-8
       MAX_SCF 90
-      &OT OFF
-         MINIMIZER        CG
-         LINESEARCH       3PNT
-         PRECONDITIONER   FULL_S_INVERSE
-      &END OT
     &END SCF
     &POISSON
       &EWALD
-       ALPHA  10.0
+       ALPHA  1.0
        EWALD_TYPE SPME
        GMAX 75
       &END EWALD
     &END POISSON
     &PERIODIC_EFIELD
        POLARISATION 0 0 1
-       INTENSITY 0.05
+       INTENSITY 0.005
     &END    
-    #&EFIELD
-    #   POLARISATION 0 0.5 1
-    #   INTENSITY 0.05
-    #&END    
   &END DFT
   &SUBSYS
     &CELL
-      ABC 6.0 6.0 6.0
+      ABC 4.0 4.0 4.0
     &END CELL
     &COORD
     O   0.000000    0.000000   -0.065587 H2O
@@ -61,7 +53,7 @@
 &DEBUG
    DEBUG_FORCES T
    DEBUG_STRESS_TENSOR F
-   STOP_ON_MISMATCH F
-   DX 0.0001
+   STOP_ON_MISMATCH T
+   DX 0.001
 &END DEBUG
 
diff --git a/tests/xTB/regtest-2/HF-dfield-debug.inp b/tests/xTB/regtest-2/HF-dfield-debug.inp
@@ -6,54 +6,40 @@
         PERIODIC T
       &END
     &END
-    BASIS_SET_FILE_NAME GTH_BASIS_SETS
-    POTENTIAL_FILE_NAME POTENTIAL
-    &MGRID
-      CUTOFF 300
-    &END MGRID
     &PERIODIC_EFIELD
        POLARISATION 1 2 5 
        INTENSITY 0.005
-       DISPLACEMENT_FIELD
+       DISPLACEMENT_FIELD F
     &END    
     &QS
-      EPS_DEFAULT 1.0E-14
-      MAP_CONSISTENT
+      METHOD xTB
+      &XTB
+        DO_EWALD T
+      &END
     &END QS
+    &POISSON
+      &EWALD
+       ALPHA  1.0
+       EWALD_TYPE SPME
+       GMAX 75
+      &END EWALD
+    &END POISSON
     &SCF
       EPS_SCF 1.0E-8
       SCF_GUESS ATOMIC 
       MAX_SCF 100
-      &OT
-         MINIMIZER DIIS
-      &END
-      &OUTER_SCF
-        MAX_SCF 50
-      &END
     &END SCF
-    &XC
-      &XC_FUNCTIONAL PADE
-      &END XC_FUNCTIONAL
-    &END XC
   &END DFT
   &SUBSYS
     &CELL
-      A  6.0  0.0  0.0
-      B  0.0  6.0  0.0
-      C  0.0  0.0  6.0
+      A  4.0  0.0  0.0
+      B  0.0  4.0  0.0
+      C  0.0  0.0  4.0
     &END CELL
     &COORD
     H   0.000000    0.000000    0.000000 
     F   0.940000    0.000000    0.000000 
     &END COORD
-    &KIND H
-      BASIS_SET DZVP-GTH
-      POTENTIAL GTH-BLYP-q1
-    &END KIND
-    &KIND F
-      BASIS_SET DZVP-GTH
-      POTENTIAL GTH-BLYP-q7
-    &END KIND
   &END SUBSYS
 &END FORCE_EVAL
 &GLOBAL
@@ -64,6 +50,6 @@
 &DEBUG
    DEBUG_FORCES T
    DEBUG_STRESS_TENSOR F
-   STOP_ON_MISMATCH T
+   STOP_ON_MISMATCH F
    DX 0.0001
 &END DEBUG
diff --git a/tests/xTB/regtest-2/HF-dfield-gopt.inp b/tests/xTB/regtest-2/HF-dfield-gopt.inp
@@ -6,36 +6,29 @@
         PERIODIC T
       &END
     &END
-    BASIS_SET_FILE_NAME GTH_BASIS_SETS
-    POTENTIAL_FILE_NAME POTENTIAL
-    &MGRID
-      CUTOFF 300
-      NGRIDS 1
-    &END MGRID
     &PERIODIC_EFIELD
        POLARISATION 1 2 5 
        INTENSITY 0.005
        DISPLACEMENT_FIELD
     &END    
     &QS
-      EPS_DEFAULT 1.0E-14
-      MAP_CONSISTENT
+      METHOD xTB
+      &XTB
+        DO_EWALD T
+      &END
     &END QS
+    &POISSON
+      &EWALD
+       ALPHA  1.0
+       EWALD_TYPE SPME
+       GMAX 75
+      &END EWALD
+    &END POISSON
     &SCF
       EPS_SCF 1.0E-8
       SCF_GUESS ATOMIC 
       MAX_SCF 100
-      &OT
-         MINIMIZER DIIS
-      &END
-      &OUTER_SCF
-        MAX_SCF 50
-      &END
     &END SCF
-    &XC
-      &XC_FUNCTIONAL PADE
-      &END XC_FUNCTIONAL
-    &END XC
   &END DFT
   &SUBSYS
     &CELL
@@ -47,14 +40,6 @@
     H   0.000000    0.000000    0.000000 
     F   0.940000    0.000000    0.000000 
     &END COORD
-    &KIND H
-      BASIS_SET DZVP-GTH
-      POTENTIAL GTH-BLYP-q1
-    &END KIND
-    &KIND F
-      BASIS_SET DZVP-GTH
-      POTENTIAL GTH-BLYP-q7
-    &END KIND
   &END SUBSYS
 &END FORCE_EVAL
 &GLOBAL