From 689f5b18c8598cede46458c2f6937f4db120f30b Mon Sep 17 00:00:00 2001 From: Juerg Hutter Date: Tue, 7 May 2019 18:36:17 +0200 Subject: [PATCH] TB Ewald: ensure FFT sizes for grid, ajust regtest values (#342) --- src/ewald_environment_types.F | 5 ++++- src/pw/pw_grid_info.F | 2 +- tests/DFTB/regtest-scc-2/TEST_FILES | 6 +++--- tests/DFTB/regtest-scc/TEST_FILES | 6 +++--- tests/QS/regtest-dm-ls-scf-1/TEST_FILES | 6 +++--- tests/QS/regtest-dm-ls-scf-2/TEST_FILES | 8 ++++---- tests/QS/regtest-dm-ls-scf-3/TEST_FILES | 12 ++++++------ tests/xTB/regtest-1/TEST_FILES | 6 +++--- tests/xTB/regtest-3/TEST_FILES | 6 +++--- tests/xTB/regtest-4/TEST_FILES | 24 ++++++++++++------------ 10 files changed, 42 insertions(+), 39 deletions(-) diff --git a/src/ewald_environment_types.F b/src/ewald_environment_types.F index 5d22e486af..d21c1991d3 100644 --- a/src/ewald_environment_types.F +++ b/src/ewald_environment_types.F @@ -33,6 +33,7 @@ MODULE ewald_environment_types section_vals_val_get USE kinds, ONLY: dp USE mathconstants, ONLY: twopi + USE pw_grid_info, ONLY: pw_grid_n_for_fft USE pw_poisson_types, ONLY: do_ewald_ewald,& do_ewald_none,& do_ewald_pme,& @@ -452,7 +453,7 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'read_ewald_section_tb', & routineP = moduleN//':'//routineN - INTEGER :: i, iw + INTEGER :: i, iw, n(3) INTEGER, DIMENSION(:), POINTER :: gmax_read LOGICAL :: explicit REAL(KIND=dp) :: alat, cutoff, dummy @@ -515,6 +516,8 @@ CONTAINS ewald_env%gmax(i) = 2*FLOOR(SQRT(2.0_dp*cutoff*alat)/twopi)+1 ENDDO ENDIF + n = ewald_env%gmax + ewald_env%gmax = pw_grid_n_for_fft(n, odd=.TRUE.) iw = cp_print_key_unit_nr(logger, ewald_section, "PRINT%PROGRAM_RUN_INFO", & extension=".log") diff --git a/src/pw/pw_grid_info.F b/src/pw/pw_grid_info.F index 3738403229..1befda8f1b 100644 --- a/src/pw/pw_grid_info.F +++ b/src/pw/pw_grid_info.F @@ -22,7 +22,7 @@ MODULE pw_grid_info IMPLICIT NONE PRIVATE - PUBLIC :: pw_find_cutoff, pw_grid_init_setup, pw_grid_bounds_from_n + PUBLIC :: pw_find_cutoff, pw_grid_init_setup, pw_grid_bounds_from_n, pw_grid_n_for_fft CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'pw_grid_info' diff --git a/tests/DFTB/regtest-scc-2/TEST_FILES b/tests/DFTB/regtest-scc-2/TEST_FILES index 3b77aca665..028d0abc50 100644 --- a/tests/DFTB/regtest-scc-2/TEST_FILES +++ b/tests/DFTB/regtest-scc-2/TEST_FILES @@ -4,7 +4,7 @@ base1.inp 1 1.0E-12 -4.08611632954554 base2.inp 1 1.0E-12 -4.08611630192434 base3.inp 1 1.0E-12 -4.08519715577319 -str1.inp 1 1.0E-12 -32.71070364300181 -str2.inp 1 1.0E-12 -32.71070076837719 -str3.inp 1 1.0E-12 -4.08511848831209 +str1.inp 1 1.0E-12 -32.67545045484233 +str2.inp 1 1.0E-12 -32.67544573650541 +str3.inp 1 1.0E-12 -4.08521550626912 #EOF diff --git a/tests/DFTB/regtest-scc/TEST_FILES b/tests/DFTB/regtest-scc/TEST_FILES index c096ddc17b..931f0be4c0 100644 --- a/tests/DFTB/regtest-scc/TEST_FILES +++ b/tests/DFTB/regtest-scc/TEST_FILES @@ -6,7 +6,7 @@ ch2o-1.inp 1 1.0E-14 # isolated system.. ch2o-2.inp 1 1.0E-14 -5.75087368892706 ch2o-3.inp 1 1.0E-14 -5.75463060809440 -H+.inp 1 1.0E-14 0.23499952947293 +H+.inp 1 1.0E-14 0.23499952945092 ch2o-4.inp 1 3e-14 -5.75087369849484 ch2o-5.inp 1 6e-14 -5.75463063389089 ch2o.inp 1 1.0E-14 -5.75087391751536 @@ -14,9 +14,9 @@ ch2o-r.inp 1 1.0E-14 ch2o-p.inp 1 1.0E-14 -5.75087391754637 co.inp 1 1.0E-14 -5.04980895105760 h2o-1.inp 1 1e-09 -130.55701170331295 -h2o-2.inp 1 3e-09 -130.54671503307517 +h2o-2.inp 1 3e-09 -130.54671457542995 h2o-3.inp 1 1e-08 -130.53135429262704 -h2o-4.inp 1 1e-09 -130.55701256002578 +h2o-4.inp 1 1e-09 -130.55701202522684 h2o.inp 1 4e-09 -130.41378146312945 h2o_hb_corr.inp 1 1.0E-14 -12.22019537999129 ch2o-ot1.inp 1 2e-14 -5.7581776065727297 diff --git a/tests/QS/regtest-dm-ls-scf-1/TEST_FILES b/tests/QS/regtest-dm-ls-scf-1/TEST_FILES index 6940cd9eb5..025296bea1 100644 --- a/tests/QS/regtest-dm-ls-scf-1/TEST_FILES +++ b/tests/QS/regtest-dm-ls-scf-1/TEST_FILES @@ -12,7 +12,7 @@ H2-big-11.inp 11 3e-06 - H2-big-12.inp 11 2e-13 -27.808422055041142 H2O-32-se-ls-2.inp 11 2e-12 -91.844809918052079 H2-big-nimages.inp 11 2e-13 -27.808422055041149 -H2O-32-dftb-ls-2.inp 11 1e-14 -32.574187310759356 -H2O-32-dftb-ls-2-2.inp 11 1e-14 -32.566467831901420 -H2O-32-dftb-ls-3.inp 11 1e-14 -65.156508574688971 +H2O-32-dftb-ls-2.inp 11 1e-14 -32.574187281046839 +H2O-32-dftb-ls-2-2.inp 11 1e-14 -32.566467816537354 +H2O-32-dftb-ls-3.inp 11 1e-14 -65.156508566365304 #EOF diff --git a/tests/QS/regtest-dm-ls-scf-2/TEST_FILES b/tests/QS/regtest-dm-ls-scf-2/TEST_FILES index 73e9bc3a88..5970b858d2 100644 --- a/tests/QS/regtest-dm-ls-scf-2/TEST_FILES +++ b/tests/QS/regtest-dm-ls-scf-2/TEST_FILES @@ -1,4 +1,4 @@ -H2O-32-dftb-ls-4.inp 11 1e-14 -65.156509169301586 +H2O-32-dftb-ls-4.inp 11 1e-14 -65.156509160977791 ace_ala_nme_pm6_01.inp 11 2e-13 -67.527159993652958 ace_ala_nme_pm6_02.inp 11 1e-13 -67.527159993652958 ace_ala_nme_pm6_03.inp 11 1e-13 -67.527159993652731 @@ -11,7 +11,7 @@ ace_ala_nme_pm6_09.inp 11 5e-07 - ace_ala_nme_pm6_10.inp 11 5e-07 -67.527163945896973 ace_ala_nme_pm6_11.inp 11 5e-07 -67.527163945896973 ace_ala_nme_pm6_12.inp 11 5e-07 -67.527163945896973 -H2O-32-dftb-trs4.inp 11 1e-14 -32.574186155822062 -H2O-32-dftb-ls-5.inp 11 1e-14 -65.156508930405820 -H2O-32-dftb-ls-6.inp 11 1e-14 -65.156509169301586 +H2O-32-dftb-trs4.inp 11 1e-14 -32.574186126112359 +H2O-32-dftb-ls-5.inp 11 1e-14 -65.156508922082025 +H2O-32-dftb-ls-6.inp 11 1e-14 -65.156509160977791 #EOF diff --git a/tests/QS/regtest-dm-ls-scf-3/TEST_FILES b/tests/QS/regtest-dm-ls-scf-3/TEST_FILES index 603862fdaa..c46476f2af 100644 --- a/tests/QS/regtest-dm-ls-scf-3/TEST_FILES +++ b/tests/QS/regtest-dm-ls-scf-3/TEST_FILES @@ -1,10 +1,10 @@ -H2O-32-dftb-ls-7.inp 11 1e-14 -65.156508775777482 -H2O-32-dftb-ls-8.inp 11 1e-14 -65.156509060772123 -H2O-32-dftb-trs4-dyn.inp 11 1e-14 -32.574186155822062 +H2O-32-dftb-ls-7.inp 11 1e-14 -65.156508767453730 +H2O-32-dftb-ls-8.inp 11 1e-14 -65.156509052448342 +H2O-32-dftb-trs4-dyn.inp 11 1e-14 -32.574186126112359 H2_curvy-1.inp 11 1e-13 -27.808687287777047 H2_curvy-2.inp 11 2e-13 -27.808687287777051 H2_curvy-3.inp 11 1e-13 -27.808687287777047 -H2O-chebyshev-01.inp 11 1e-14 -32.574187310759356 +H2O-chebyshev-01.inp 11 1e-14 -32.574187281046839 H2O-ewindow-01.inp 11 2e-13 -17.178459065017723 H2O-dft-ecube.inp 11 1e-13 -51.496123150109 H2O-dipole.inp 39 1.0E-14 0.48621122999999999 @@ -12,8 +12,8 @@ H2O-restart-write.inp 11 1e-13 H2O-restart-read.inp 11 3e-13 -51.496123419141597 H2O-restart-read-curvy.inp 11 2e-13 -51.496124074418276 H2O-curvy-prop.inp 11 1e-13 -17.163926787927892 -H2O-dftb-tc2-1.inp 11 1e-10 -65.156509362226601 -H2O-dftb-tc2-2.inp 11 1e-13 -65.156509357288670 +H2O-dftb-tc2-1.inp 11 1e-10 -65.156509353902877 +H2O-dftb-tc2-2.inp 11 1e-13 -65.156509348964946 ch4_DIIS-TRS4.inp 11 2e-14 -7.995026750654139 cho_DIIS-TRS4.inp 11 2e-14 -22.137028020221496 C_TRS4.inp 11 2e-04 -5.308503835702582 diff --git a/tests/xTB/regtest-1/TEST_FILES b/tests/xTB/regtest-1/TEST_FILES index b62a3a0878..48ff322518 100644 --- a/tests/xTB/regtest-1/TEST_FILES +++ b/tests/xTB/regtest-1/TEST_FILES @@ -9,9 +9,9 @@ ch2o_lsd.inp 1 1.0E-12 -7.19650182 ch2o_smear.inp 1 1.0E-12 -7.19650182424155 tmol.inp 1 1.0E-12 -41.90853885813245 h2.inp 1 1.0E-12 -1.03458111733093 -h2o-md.inp 1 1.0E-12 -185.15737385826532 -h2o_str.inp 1 1.0E-12 -5.76530923252809 -h2o-atprop.inp 1 1.0E-10 -185.17650219890038 +h2o-md.inp 1 1.0E-12 -185.15731412756392 +h2o_str.inp 1 1.0E-12 -5.76530887622206 +h2o-atprop.inp 1 1.0E-10 -185.17649920422642 h2o-atprop0.inp 1 1.0E-12 -187.45499307089042 si_geo.inp 1 1.0E-12 -14.55678348854957 si_kp.inp 1 1.0E-12 -14.75431646498735 diff --git a/tests/xTB/regtest-3/TEST_FILES b/tests/xTB/regtest-3/TEST_FILES index 5845c892e3..674d8652df 100644 --- a/tests/xTB/regtest-3/TEST_FILES +++ b/tests/xTB/regtest-3/TEST_FILES @@ -4,9 +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 -5.76549197065038 -h2o_emd.inp 1 1.0E-12 -5.76506907932761 -si8_wan.inp 1 1.0E-12 -14.36403405602334 +h2o_rtp.inp 1 1.0E-12 -5.76549019125162 +h2o_emd.inp 1 1.0E-12 -5.76506732019269 +si8_wan.inp 1 1.0E-12 -14.36403406085475 si_kp.inp 1 1.0E-12 -14.75266668089111 tmol.inp 1 1.0E-12 -41.90853885813247 ch2o.inp 1 1.0E-12 -7.84456570305608 diff --git a/tests/xTB/regtest-4/TEST_FILES b/tests/xTB/regtest-4/TEST_FILES index 77d09dc39e..eb8d0154f3 100644 --- a/tests/xTB/regtest-4/TEST_FILES +++ b/tests/xTB/regtest-4/TEST_FILES @@ -3,17 +3,17 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -H2O-32-xtb-ls-1.inp 11 1.0E-12 -46.141216350390692 -H2O-32-xtb-ls-2.inp 11 1.0E-12 -46.150675511195793 -H2O-32-xtb-ls-3.inp 11 1.0E-12 -92.315985257822774 -H2O-32-xtb-ls-4.inp 11 1.0E-12 -92.315984068217915 -H2O-32-xtb-ls-5.inp 11 1.0E-12 -92.315984914010542 -H2O-32-xtb-ls-6.inp 11 1.0E-12 -92.315984068217915 -H2O-32-xtb-ls-7.inp 11 1.0E-12 -92.315984893449766 -H2O-32-xtb-ls-8.inp 11 1.0E-12 -92.315984916734834 -H2O-xtb-tc2-1.inp 11 1.0E-12 -92.315984190681618 -H2O-xtb-tc2-2.inp 11 1.0E-12 -92.315984190681831 -H2O-32-xtb-trs4.inp 11 1.0E-12 -46.150675543227536 -H2O-32-xtb-trs4-dyn.inp 11 1.0E-12 -46.150675543227536 +H2O-32-xtb-ls-1.inp 11 1.0E-12 -46.141216327563711 +H2O-32-xtb-ls-2.inp 11 1.0E-12 -46.150675466684653 +H2O-32-xtb-ls-3.inp 11 1.0E-12 -92.315985245115925 +H2O-32-xtb-ls-4.inp 11 1.0E-12 -92.315984055511137 +H2O-32-xtb-ls-5.inp 11 1.0E-12 -92.315984901303821 +H2O-32-xtb-ls-6.inp 11 1.0E-12 -92.315984055511137 +H2O-32-xtb-ls-7.inp 11 1.0E-12 -92.315984880742988 +H2O-32-xtb-ls-8.inp 11 1.0E-12 -92.315984904027999 +H2O-xtb-tc2-1.inp 11 1.0E-12 -92.315984177975636 +H2O-xtb-tc2-2.inp 11 1.0E-12 -92.315984177974983 +H2O-32-xtb-trs4.inp 11 1.0E-12 -46.150675498716289 +H2O-32-xtb-trs4-dyn.inp 11 1.0E-12 -46.150675498716289 h2o_vib.inp 8 8.0E-06 1465.672 #EOF