Minor updates, regtests for RTP and EMD

cp2k · Mar 19, 2019 · 7a86519 · 7a86519
1 parent 9e14bf3
commit 7a86519
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Showing 9 changed files with 357 additions and 5 deletions.
diff --git a/src/qs_charge_mixing.F b/src/qs_charge_mixing.F
@@ -226,8 +226,7 @@ SUBROUTINE broyden_mixing(mixing_store, charges, inow, nvec, ns, para_env)
       END DO
 
       ! broyden matrices
-      ALLOCATE (beta(nv, nv), cvec(nv), gammab(nv))
-      ALLOCATE (amat(nv, nv))
+      ALLOCATE (amat(nv, nv), beta(nv, nv), cvec(nv), gammab(nv))
       DO i = 1, nv
          wfac = SUM(mixing_store%dfbroy(:, :, i)*dq_now(:, :))
          CALL mp_sum(wfac, para_env%group)
@@ -243,7 +242,7 @@ SUBROUTINE broyden_mixing(mixing_store, charges, inow, nvec, ns, para_env)
 
       rskip = 1.e-12_dp
       CALL get_pseudo_inverse_svd(beta, amat, rskip)
-      gammab = MATMUL(cvec, amat)
+      gammab(1:nv) = MATMUL(cvec(1:nv), amat(1:nv, 1:nv))
 
       ! build ubroy
       mixing_store%ubroy(:, :, nv) = alpha*mixing_store%dfbroy(:, :, nv)+wdf*(q_now(:, :)-q_last(:, :))
@@ -261,8 +260,7 @@ SUBROUTINE broyden_mixing(mixing_store, charges, inow, nvec, ns, para_env)
       END DO
       CALL mp_sum(charges, para_env%group)
 
-      DEALLOCATE (beta, cvec, gammab)
-      DEALLOCATE (amat)
+      DEALLOCATE (amat, beta, cvec, gammab)
 
    END SUBROUTINE broyden_mixing
 

diff --git a/tests/xTB/regtest-3/SI_8.xyz b/tests/xTB/regtest-3/SI_8.xyz
@@ -0,0 +1,10 @@
+            8
+ i = 0
+Si       0.00000       0.00000       0.00000
+Si       1.35715       1.35715       1.35715
+Si       0.00000       2.71429       2.71429
+Si       1.35715       4.07144       4.07144
+Si       2.71429       0.00000       2.71429
+Si       4.07144       1.35715       4.07144
+Si       2.71429       2.71429       0.00000
+Si       4.07144       4.07144       1.35715
diff --git a/tests/xTB/regtest-3/TEST_FILES b/tests/xTB/regtest-3/TEST_FILES
@@ -4,4 +4,9 @@
 #      1 compares the last total energy in the file
 #      for details see cp2k/tools/do_regtest
 NdF3.inp                                   1    1.0E-12             -16.30904020314352
+h2o_rtp.inp                                1    1.0E-12              -5.76545575142246
+h2o_emd.inp                                1    1.0E-12              -5.76503346048092
+si8_wan.inp                                1    1.0E-12             -14.36402454198545
+si_kp.inp                                  1    1.0E-12             -14.75264560894033
+tmol.inp                                   1    1.0E-12             -41.90853885813247
 #EOF
diff --git a/tests/xTB/regtest-3/TEST_FILES_RESET b/tests/xTB/regtest-3/TEST_FILES_RESET
@@ -0,0 +1 @@
+#
diff --git a/tests/xTB/regtest-3/h2o_emd.inp b/tests/xTB/regtest-3/h2o_emd.inp
@@ -0,0 +1,63 @@
+&FORCE_EVAL
+  &DFT
+    &QS
+      METHOD xTB
+      &xTB
+        DO_EWALD           T
+      &END xTB
+    &END QS
+    &SCF
+      SCF_GUESS MOPAC
+      &MIXING
+          METHOD DIRECT_P_MIXING
+          ALPHA   0.2
+      &END
+      MAX_SCF  20
+    &END SCF
+    &POISSON
+      &EWALD
+       EWALD_TYPE SPME
+       GMAX 25
+       O_SPLINE 5
+      &END EWALD
+    &END POISSON
+    &PRINT
+       &MULLIKEN
+       &END MULLIKEN
+       &MOMENTS
+       &END MOMENTS
+    &END PRINT
+    &REAL_TIME_PROPAGATION
+       MAX_ITER 50
+       MAT_EXP PADE
+       EXP_ACCURACY 1.0E-10
+       EPS_ITER 1.0E-9
+       PROPAGATOR ETRS
+       INITIAL_WFN SCF_WFN 
+    &END
+  &END DFT
+  &SUBSYS
+    &CELL
+      ABC 9.865 9.865 9.865
+    &END CELL
+    &COORD
+    O                  -4.583   5.333   1.560   H2O
+    H                  -3.777   5.331   0.943   H2O
+    H                  -5.081   4.589   1.176   H2O
+   &END COORD
+  &END SUBSYS
+&END FORCE_EVAL
+&GLOBAL
+  PROJECT h2o_emd
+  RUN_TYPE EHRENFEST_DYN
+  PRINT_LEVEL MEDIUM
+&END GLOBAL
+&MOTION
+  &MD
+    ENSEMBLE NVE
+    STEPS 20
+    TIMESTEP [au_t] 0.5
+    TEMPERATURE 330.0
+  &END MD
+&END MOTION
+
diff --git a/tests/xTB/regtest-3/h2o_rtp.inp b/tests/xTB/regtest-3/h2o_rtp.inp
@@ -0,0 +1,63 @@
+&FORCE_EVAL
+  &DFT
+    &QS
+      METHOD xTB 
+      &xTB 
+        DO_EWALD           T
+      &END xTB 
+    &END QS
+    &SCF
+      SCF_GUESS MOPAC
+      &MIXING
+          METHOD DIRECT_P_MIXING
+          ALPHA   0.2
+      &END
+      MAX_SCF  20
+    &END SCF
+    &POISSON
+      &EWALD
+       EWALD_TYPE SPME
+       GMAX 25
+       O_SPLINE 5
+      &END EWALD
+    &END POISSON
+    &PRINT
+       &MULLIKEN
+       &END MULLIKEN
+       &MOMENTS
+       &END MOMENTS
+    &END PRINT
+    &REAL_TIME_PROPAGATION
+       MAX_ITER 50
+       MAT_EXP PADE
+       EXP_ACCURACY 1.0E-10
+       EPS_ITER 1.0E-9
+       PROPAGATOR ETRS
+       INITIAL_WFN SCF_WFN 
+    &END
+  &END DFT
+  &SUBSYS
+    &CELL
+      ABC 9.865 9.865 9.865
+    &END CELL
+    &COORD
+    O                  -4.583   5.333   1.560   H2O
+    H                  -3.777   5.331   0.943   H2O
+    H                  -5.081   4.589   1.176   H2O
+   &END COORD
+  &END SUBSYS
+&END FORCE_EVAL
+&GLOBAL
+  PROJECT h2o_emd
+  RUN_TYPE RT_PROPAGATION
+  PRINT_LEVEL MEDIUM
+&END GLOBAL
+&MOTION
+  &MD
+    ENSEMBLE NVE
+    STEPS 20
+    TIMESTEP [au_t] 0.5
+    TEMPERATURE 330.0
+  &END MD
+&END MOTION
+
diff --git a/tests/xTB/regtest-3/si8_wan.inp b/tests/xTB/regtest-3/si8_wan.inp
@@ -0,0 +1,74 @@
+&GLOBAL
+  PROJECT  si8_lsd_broy_wc_list
+  PRINT_LEVEL MEDIUM
+  RUN_TYPE ENERGY
+  FLUSH_SHOULD_FLUSH
+&END GLOBAL
+
+&FORCE_EVAL
+  METHOD QS
+  &PRINT
+    &FORCES ON
+    &END
+  &END
+  &DFT
+    LSD
+    &QS
+      METHOD xTB
+      &xTB
+        DO_EWALD T
+      &END
+    &END QS
+    &SCF
+      SCF_GUESS ATOMIC
+      MAX_SCF   50
+      EPS_SCF 1.0e-7
+      &SMEAR
+        METHOD FERMI_DIRAC
+        ELECTRONIC_TEMPERATURE   300.
+        FIXED_MAGNETIC_MOMENT 0.0
+      &END
+      &MIXING
+      #    METHOD DIRECT_P_MIXING
+          METHOD BROYDEN_MIXING
+          ALPHA   0.02
+          NBUFFER  100
+      &END
+      ADDED_MOS   20 20
+    &END SCF
+    &POISSON
+      &EWALD
+       ALPHA 1.0
+       EWALD_TYPE SPME
+       GMAX 54
+      &END EWALD
+    &END POISSON
+    &LOCALIZE
+      METHOD L1SD
+      MAX_ITER 30
+      EPS_LOCALIZATION 1.0E-10
+      LIST  3 4 5 6 7 8 9
+      &PRINT
+        &WANNIER_CENTERS
+        &END
+        &LOC_RESTART
+        &END
+      &END
+    &END
+    &PRINT
+    &END
+  &END DFT
+
+  &SUBSYS
+    &CELL
+       ABC   5.42858871335 5.42858871335 15.42858871335
+    &END CELL
+    &TOPOLOGY
+      COORD_FILE_NAME ./SI_8.xyz
+      COORDINATE XYZ
+      CONNECTIVITY OFF
+    &END TOPOLOGY
+
+  &END SUBSYS
+&END FORCE_EVAL
+
diff --git a/tests/xTB/regtest-3/si_kp.inp b/tests/xTB/regtest-3/si_kp.inp
@@ -0,0 +1,72 @@
+@SET NREP 1
+&FORCE_EVAL
+  &DFT
+    &QS
+      METHOD xTB
+      &xTB
+         DO_EWALD T
+      &END XTB
+    &END QS
+    &POISSON
+      &EWALD
+       ALPHA 1.0
+       EWALD_TYPE SPME
+       GMAX 50
+      &END EWALD
+    &END POISSON
+    &KPOINTS
+       SCHEME  MONKHORST-PACK  2 2 2
+    &END KPOINTS
+    &SCF
+      SCF_GUESS MOPAC
+      MAX_SCF  100
+      EPS_SCF 1.e-6
+      &MIXING
+          METHOD BROYDEN_MIXING
+          ALPHA   0.40
+          NBUFFER 10
+      &END
+      &SMEAR
+         METHOD FERMI_DIRAC
+         ELECTRONIC_TEMPERATURE  1000
+      &END
+      ADDED_MOS 100
+    &END SCF
+  &END DFT
+  &SUBSYS
+    &TOPOLOGY
+      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
+    &END
+    &CELL
+      ABC 5.431 5.431 5.431
+      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
+    &END CELL
+    &COORD
+     SCALED
+     Si     0.000000    0.000000    0.000000
+     Si     0.490000    0.500000    0.000000
+     Si     0.500000    0.000000    0.500000
+     Si     0.000000    0.500000    0.500000
+     Si     0.255000    0.250000    0.250000
+     Si     0.250000    0.755000    0.750000
+     Si     0.750000    0.250000    0.755000
+     Si     0.750000    0.750000    0.255000
+    &END COORD
+  &END SUBSYS
+  STRESS_TENSOR ANALYTICAL
+&END FORCE_EVAL
+&GLOBAL
+  PROJECT Si
+  RUN_TYPE ENERGY    
+  PRINT_LEVEL LOW
+&END GLOBAL
+&MOTION
+ &GEO_OPT
+  OPTIMIZER LBFGS
+  MAX_ITER  2
+  MAX_DR    0.0001
+  RMS_DR    0.00003
+  MAX_FORCE 0.00001
+  RMS_FORCE 0.000003
+ &END GEO_OPT
+&END MOTION
diff --git a/tests/xTB/regtest-3/tmol.inp b/tests/xTB/regtest-3/tmol.inp
@@ -0,0 +1,66 @@
+&FORCE_EVAL
+  &DFT
+    &QS
+      METHOD xTB
+      EPS_DEFAULT 1.e-20
+    &END QS
+    &SCF
+      SCF_GUESS MOPAC
+      MAX_SCF  100
+      EPS_SCF 1.e-7
+      &MIXING
+          METHOD DIRECT_P_MIXING
+          ALPHA 0.25
+      &END
+    &END SCF
+    &LOCALIZE
+      METHOD L1SD
+      MAX_ITER 30
+      EPS_LOCALIZATION 1.0E-10
+      &PRINT
+        &WANNIER_CENTERS
+        &END
+        &LOC_RESTART
+        &END
+      &END
+    &END
+  &END DFT
+  &SUBSYS
+    &CELL
+      ABC 50.0 50.0 50.0
+      PERIODIC NONE
+    &END CELL
+    &COORD
+      UNIT bohr
+      Ge  -3.39874643043472       -4.01470780614121       -0.44939364256650      
+      C   -1.83012419531724       -0.72898048268275        0.01105957740361     
+      C   -3.33584401225513        1.39014235858404        0.46266593519790    
+      C   -2.27540995739323        3.78067702202717        0.62560750762232   
+      C    0.29306369000571        4.12684813184200        0.22933334952560  
+      C    1.78325801486577        2.03199469277215       -0.26784602698338 
+      C    0.77987061431911       -0.39885893080704       -0.26853941047668
+      Br   5.32464879107919        2.28349004134681       -1.15978603272256      
+      Se   1.42499916195133        7.58476231230337        0.30358879914351     
+      H    2.41203752045514        7.46246284005211        2.84510519753514    
+      As   2.93621897151093       -3.26872177795188       -1.01133070408410   
+      H   -2.36800368228599       -5.32700081950070       -2.71118295809180  
+      H   -6.15874721052891       -3.61683259176122       -0.85553820855862 
+      H   -3.09706380550098       -5.71763934645348        1.76637909062781
+      H   -5.36906095249758        1.17838227887655        0.69105380651079      
+      H   -3.45842908180573        5.40558386709454        1.01497851984573     
+      H    1.55986592009116       -5.00565990263980        0.75431334302819    
+      H    4.84624111080161       -2.74004424957440        0.96454266403193   
+      N   10.24726417379918        2.46084924631809       -2.63151835057047  
+      H   10.56683469099903        4.32680477931036       -2.89472671707715 
+      H   11.40643321701529        1.78609499750762       -1.28319752188469
+      H   10.49767956221763        1.52079842521758       -4.26576071972244      
+      Cu   5.59870125302597        7.07758629465432       -1.42226333468593     
+      Cl   9.08329788071989        8.66487588957582       -2.70790308690072    
+    &END COORD
+  &END SUBSYS
+&END FORCE_EVAL
+&GLOBAL
+  PROJECT test
+  RUN_TYPE ENERGY_FORCE
+  PRINT_LEVEL MEDIUM
+&END GLOBAL