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Fix unit conversion for non-local vdW cutoff

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This commit is contained in:
Matthias Krack 2019-11-19 11:27:05 +01:00
parent 8164ea4583
commit cb46e3b815
18 changed files with 19 additions and 20 deletions
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2
data/xc_section/vdW-DF-cx.sec
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@ -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

2
data/xc_section/vdW-DF-cx0p.sec
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@ -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

2
data/xc_section/vdW-DF1-C09.sec
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@ -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

2
data/xc_section/vdW-DF1.sec
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@ -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

2
data/xc_section/vdW-DF2-b86r.sec
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@ -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

2
data/xc_section/vdW-DF2.sec
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@ -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

5
src/qs_dispersion_utils.F
View file

@ -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

2
tests/QS/regtest-dft-vdw-corr-3/argon05.inp
View file

@ -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

2
tests/QS/regtest-dft-vdw-corr-3/argon06.inp
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@ -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

2
tests/QS/regtest-dft-vdw-corr-3/argon07.inp
View file

@ -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

2
tests/QS/regtest-dft-vdw-corr-3/argon08.inp
View file

@ -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

2
tests/QS/regtest-dft-vdw-corr-3/argon09.inp
View file

@ -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

2
tests/QS/regtest-dft-vdw-corr-3/argon10.inp
View file

@ -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

2
tests/QS/regtest-dft-vdw-corr-3/argon11.inp
View file

@ -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

2
tests/QS/regtest-dft-vdw-corr-3/argon12.inp
View file

@ -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

2
tests/QS/regtest-dft-vdw-corr-3/argon13.inp
View file

@ -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

2
tests/QS/regtest-dft-vdw-corr-3/argon14.inp
View file

@ -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

2
tests/QS/regtest-hybrid-4/wB97X-V.inp
View file

@ -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