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TB Ewald: ensure FFT sizes for grid, ajust regtest values (#342)

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Juerg Hutter 2019-05-07 18:36:17 +02:00 • committed by GitHub
parent dd18ba31a5
commit 689f5b18c8
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10 changed files with 42 additions and 39 deletions
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5
src/ewald_environment_types.F
View file

@ -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")

2
src/pw/pw_grid_info.F
View file

@ -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'

6
tests/DFTB/regtest-scc-2/TEST_FILES
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@ -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

6
tests/DFTB/regtest-scc/TEST_FILES
View file

@ -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

6
tests/QS/regtest-dm-ls-scf-1/TEST_FILES
View file

@ -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

8
tests/QS/regtest-dm-ls-scf-2/TEST_FILES
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@ -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

12
tests/QS/regtest-dm-ls-scf-3/TEST_FILES
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@ -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

6
tests/xTB/regtest-1/TEST_FILES
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@ -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

6
tests/xTB/regtest-3/TEST_FILES
View file

@ -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

24
tests/xTB/regtest-4/TEST_FILES
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@ -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