From cb46e3b8158c3ed3ecf04dae151d01ddd22195fe Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Tue, 19 Nov 2019 11:27:05 +0100 Subject: [PATCH] Fix unit conversion for non-local vdW cutoff --- data/xc_section/vdW-DF-cx.sec | 2 +- data/xc_section/vdW-DF-cx0p.sec | 2 +- data/xc_section/vdW-DF1-C09.sec | 2 +- data/xc_section/vdW-DF1.sec | 2 +- data/xc_section/vdW-DF2-b86r.sec | 2 +- data/xc_section/vdW-DF2.sec | 2 +- src/qs_dispersion_utils.F | 5 ++--- tests/QS/regtest-dft-vdw-corr-3/argon05.inp | 2 +- tests/QS/regtest-dft-vdw-corr-3/argon06.inp | 2 +- tests/QS/regtest-dft-vdw-corr-3/argon07.inp | 2 +- tests/QS/regtest-dft-vdw-corr-3/argon08.inp | 2 +- tests/QS/regtest-dft-vdw-corr-3/argon09.inp | 2 +- tests/QS/regtest-dft-vdw-corr-3/argon10.inp | 2 +- tests/QS/regtest-dft-vdw-corr-3/argon11.inp | 2 +- tests/QS/regtest-dft-vdw-corr-3/argon12.inp | 2 +- tests/QS/regtest-dft-vdw-corr-3/argon13.inp | 2 +- tests/QS/regtest-dft-vdw-corr-3/argon14.inp | 2 +- tests/QS/regtest-hybrid-4/wB97X-V.inp | 2 +- 18 files changed, 19 insertions(+), 20 deletions(-) diff --git a/data/xc_section/vdW-DF-cx.sec b/data/xc_section/vdW-DF-cx.sec index 92b8f0512b..92d417410c 100644 --- 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 index d3c6aa1f21..c25d36f5d7 100644 --- 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 index 3c48ff7253..f78ae0f9ff 100644 --- 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 index ba4066b443..0fec91ecb4 100644 --- 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 index cb55e3f252..601322ee00 100644 --- 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 index 8ef93a46aa..4597206c99 100644 --- 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 index 08446d1eb4..900cb967ed 100644 --- a/src/qs_dispersion_utils.F +++ b/src/qs_dispersion_utils.F @@ -172,7 +172,6 @@ CONTAINS 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 @@ CONTAINS 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 index aba6256c44..acf2a5b5ae 100644 --- 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 index 0ef6bb99a6..02ed2d4a14 100644 --- 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 index c9a12719a4..5d9cb7accd 100644 --- 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 index 79c43e94db..7d1d47ea06 100644 --- 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 index 58a02c9c92..80bfaad999 100644 --- 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 index 6363781ecb..c97c7e1f48 100644 --- 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 index c81cbd84ba..d4f158907b 100644 --- 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 index b9f78e4297..f297598035 100644 --- 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 index 257b4ab701..680d0b4eaa 100644 --- 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 index f18427ec99..fa2e91e889 100644 --- 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 index 8f50fc02f5..25bed3856b 100644 --- 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