Fix unit conversion for non-local vdW cutoff

cp2k · Nov 19, 2019 · cb46e3b · cb46e3b
1 parent 8164ea4
commit cb46e3b
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Showing 18 changed files with 19 additions and 20 deletions.
diff --git a/data/xc_section/vdW-DF-cx.sec b/data/xc_section/vdW-DF-cx.sec
@@ -18,7 +18,7 @@
            TYPE DRSLL
            VERBOSE_OUTPUT
            KERNEL_FILE_NAME vdW_kernel_table.dat
-           CUTOFF  100
+           CUTOFF 50
          &END NON_LOCAL
       &END vdW_POTENTIAL
     &END XC
diff --git a/data/xc_section/vdW-DF-cx0p.sec b/data/xc_section/vdW-DF-cx0p.sec
@@ -36,7 +36,7 @@
            TYPE DRSLL
            VERBOSE_OUTPUT
            KERNEL_FILE_NAME vdW_kernel_table.dat
-           CUTOFF  100
+           CUTOFF 50
          &END NON_LOCAL
       &END vdW_POTENTIAL
     &END XC

diff --git a/data/xc_section/vdW-DF1-C09.sec b/data/xc_section/vdW-DF1-C09.sec
@@ -17,7 +17,7 @@
            TYPE DRSLL
            VERBOSE_OUTPUT
            KERNEL_FILE_NAME vdW_kernel_table.dat
-           CUTOFF  100
+           CUTOFF 50
          &END NON_LOCAL
       &END vdW_POTENTIAL
     &END XC

diff --git a/data/xc_section/vdW-DF1.sec b/data/xc_section/vdW-DF1.sec
@@ -19,7 +19,7 @@
            TYPE DRSLL
            VERBOSE_OUTPUT
            KERNEL_FILE_NAME vdW_kernel_table.dat
-           CUTOFF  100
+           CUTOFF 50
          &END NON_LOCAL
       &END vdW_POTENTIAL
     &END XC
diff --git a/data/xc_section/vdW-DF2-b86r.sec b/data/xc_section/vdW-DF2-b86r.sec
@@ -17,7 +17,7 @@
            TYPE LMKLL
            VERBOSE_OUTPUT
            KERNEL_FILE_NAME vdW_kernel_table.dat
-           CUTOFF  100
+           CUTOFF 50
          &END NON_LOCAL
       &END vdW_POTENTIAL
     &END XC
diff --git a/data/xc_section/vdW-DF2.sec b/data/xc_section/vdW-DF2.sec
@@ -18,7 +18,7 @@
            TYPE LMKLL
            VERBOSE_OUTPUT
            KERNEL_FILE_NAME vdW_kernel_table.dat
-           CUTOFF  100
+           CUTOFF 50
          &END NON_LOCAL
       &END vdW_POTENTIAL
     &END XC
diff --git a/src/qs_dispersion_utils.F b/src/qs_dispersion_utils.F
@@ -172,7 +172,6 @@ SUBROUTINE qs_dispersion_env_set(dispersion_env, xc_section)
                                    c_val=dispersion_env%kernel_file_name)
          CALL section_vals_val_get(nl_section, "TYPE", i_val=dispersion_env%nl_type)
          CALL section_vals_val_get(nl_section, "CUTOFF", r_val=dispersion_env%pw_cutoff)
-         dispersion_env%pw_cutoff = 0.5_dp*dispersion_env%pw_cutoff
          CALL section_vals_val_get(nl_section, "PARAMETERS", r_vals=params)
          dispersion_env%b_value = params(1)
          dispersion_env%c_value = params(2)
@@ -289,8 +288,8 @@ SUBROUTINE qs_write_dispersion(qs_env, dispersion_env, ounit)
                WRITE (output_unit, fmt="(' vdW POTENTIAL| ','q_mesh =')")
                WRITE (output_unit, fmt="(8X,4F18.8)") (dispersion_env%q_mesh(i), i=1, dispersion_env%nqs)
                WRITE (output_unit, &
-                      fmt="(' vdW POTENTIAL| ','Density cutoff for comvolution:',T68,F10.1,' Ry')") &
-                  2.0_dp*dispersion_env%pw_cutoff
+                      fmt="(' vdW POTENTIAL| ','Density cutoff for convolution [a.u.]:',T71,F10.1)") &
+                  dispersion_env%pw_cutoff
             END IF
          END IF
       END IF

diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon05.inp b/tests/QS/regtest-dft-vdw-corr-3/argon05.inp
@@ -34,7 +34,7 @@
            TYPE DRSLL
            VERBOSE_OUTPUT
            KERNEL_FILE_NAME vdW_kernel_table.dat
-           CUTOFF  80
+           CUTOFF 40
          &END NON_LOCAL
       &END vdW_POTENTIAL
     &END XC

diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon06.inp b/tests/QS/regtest-dft-vdw-corr-3/argon06.inp
@@ -32,7 +32,7 @@
          &NON_LOCAL
            TYPE LMKLL
            KERNEL_FILE_NAME vdW_kernel_table.dat
-           CUTOFF  80
+           CUTOFF 40
          &END NON_LOCAL
       &END vdW_POTENTIAL
     &END XC

diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon07.inp b/tests/QS/regtest-dft-vdw-corr-3/argon07.inp
@@ -43,7 +43,7 @@
            TYPE DRSLL
            VERBOSE_OUTPUT
            KERNEL_FILE_NAME vdW_kernel_table.dat
-           CUTOFF  80
+           CUTOFF 40
          &END NON_LOCAL
       &END vdW_POTENTIAL
     &END XC

diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon08.inp b/tests/QS/regtest-dft-vdw-corr-3/argon08.inp
@@ -35,7 +35,7 @@
            TYPE DRSLL
            VERBOSE_OUTPUT
            KERNEL_FILE_NAME vdW_kernel_table.dat
-           CUTOFF  80
+           CUTOFF 40
          &END NON_LOCAL
       &END vdW_POTENTIAL
     &END XC

diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon09.inp b/tests/QS/regtest-dft-vdw-corr-3/argon09.inp
@@ -35,7 +35,7 @@
            TYPE DRSLL
            VERBOSE_OUTPUT
            KERNEL_FILE_NAME vdW_kernel_table.dat
-           CUTOFF  80
+           CUTOFF 40
          &END NON_LOCAL
       &END vdW_POTENTIAL
     &END XC

diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon10.inp b/tests/QS/regtest-dft-vdw-corr-3/argon10.inp
@@ -35,7 +35,7 @@
            TYPE DRSLL
            VERBOSE_OUTPUT
            KERNEL_FILE_NAME vdW_kernel_table.dat
-           CUTOFF  80
+           CUTOFF 40
          &END NON_LOCAL
       &END vdW_POTENTIAL
     &END XC

diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon11.inp b/tests/QS/regtest-dft-vdw-corr-3/argon11.inp
@@ -36,7 +36,7 @@
            PARAMETERS 6.3 0.0093
            VERBOSE_OUTPUT
            KERNEL_FILE_NAME rVV10_kernel_table.dat
-           CUTOFF  80
+           CUTOFF 40
          &END NON_LOCAL
       &END vdW_POTENTIAL
     &END XC

diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon12.inp b/tests/QS/regtest-dft-vdw-corr-3/argon12.inp
@@ -36,7 +36,7 @@
            PARAMETERS 6.3 0.0093
            VERBOSE_OUTPUT
            KERNEL_FILE_NAME rVV10_kernel_table.dat
-           CUTOFF  80
+           CUTOFF 40
          &END NON_LOCAL
       &END vdW_POTENTIAL
     &END XC

diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon13.inp b/tests/QS/regtest-dft-vdw-corr-3/argon13.inp
@@ -36,7 +36,7 @@
            TYPE DRSLL
            VERBOSE_OUTPUT
            KERNEL_FILE_NAME vdW_kernel_table.dat
-           CUTOFF  80
+           CUTOFF 40
          &END NON_LOCAL
       &END vdW_POTENTIAL
     &END XC

diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon14.inp b/tests/QS/regtest-dft-vdw-corr-3/argon14.inp
@@ -39,7 +39,7 @@
            PARAMETERS 6.3 0.0093
            VERBOSE_OUTPUT
            KERNEL_FILE_NAME rVV10_kernel_table.dat
-           CUTOFF  80
+           CUTOFF 40
          &END NON_LOCAL
       &END vdW_POTENTIAL
     &END XC

diff --git a/tests/QS/regtest-hybrid-4/wB97X-V.inp b/tests/QS/regtest-hybrid-4/wB97X-V.inp
@@ -51,7 +51,7 @@
            PARAMETERS 6.3 0.0093
            VERBOSE_OUTPUT
            KERNEL_FILE_NAME rVV10_kernel_table.dat
-           CUTOFF  80
+           CUTOFF 40
          &END NON_LOCAL
       &END vdW_POTENTIAL
    &END XC