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Add validation tests
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@awvwgk
awvwgk committed Nov 30, 2024
1 parent 7b71de5 commit 60b421d
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Showing 21 changed files with 386 additions and 27 deletions.
13 changes: 9 additions & 4 deletions app/cli.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -295,11 +295,16 @@ subroutine get_run_arguments(config, list, start, error)
if (allocated(error)) exit
config%atm = .true.
case("--gcp")
config%gcp = .true.
iarg = iarg + 1

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call list%get(iarg, arg)
call move_alloc(arg, config%basis)
if (allocated(error)) exit
config%gcp = .true.
if (allocated(arg)) then
if (arg(1:1) == "-") then
iarg = iarg - 1
cycle

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app/cli.f90#L303-L304 

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end if
call move_alloc(arg, config%basis)
end if
case("--zero")
config%zero = .true.
iarg = iarg + 1
Expand Down Expand Up @@ -584,7 +589,7 @@ subroutine get_gcp_arguments(config, list, start, error)
end if
if (index(arg, "/") > 0) then
config%method = arg(1:index(arg, "/")-1)
config%method = arg(index(arg, "/")+1:)
config%basis = arg(index(arg, "/")+1:)
else
call move_alloc(arg, config%method)
end if
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1 change: 0 additions & 1 deletion src/dftd3/gcp/CMakeLists.txt
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Expand Up @@ -18,7 +18,6 @@ set(dir "${CMAKE_CURRENT_SOURCE_DIR}")

list(
APPEND srcs
"${dir}/data.f90"
"${dir}/param.f90"
)

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20 changes: 0 additions & 20 deletions src/dftd3/gcp/data.f90
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This file was deleted.

1 change: 0 additions & 1 deletion src/dftd3/gcp/meson.build
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Expand Up @@ -15,6 +15,5 @@
# along with s-dftd3. If not, see <https://www.gnu.org/licenses/>.

srcs += files(
'data.f90',
'param.f90',
)
24 changes: 24 additions & 0 deletions test/validation/21-ad3.coord
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$coord
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$end
83 changes: 83 additions & 0 deletions test/validation/21-gcp-pbeh3c.json
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@@ -0,0 +1,83 @@
{
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}
6 changes: 6 additions & 0 deletions test/validation/21-gcp-pbeh3c.resp
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@@ -0,0 +1,6 @@
gcp
$ORIGIN/21-ad3.coord
--level
pbeh3c
--grad
--nocpc
24 changes: 24 additions & 0 deletions test/validation/22-benI-acetone.xyz
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22

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13 changes: 13 additions & 0 deletions test/validation/22-gcp-b973c.json
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{
"version": "1.2.1",
"energy": -1.1487620744730206E-01,
"damping parameters": {
"damping": "rational",
"s6": 1.0000000000000000E+00,
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"s9": 0.0000000000000000E+00,
"a1": 3.7000000000000000E-01,
"a2": 4.0999999999999996E+00,
"alp": 1.4000000000000000E+01
}
}
6 changes: 6 additions & 0 deletions test/validation/22-gcp-b973c.resp
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run
--bj
b973c
--gcp
--noedisp
$ORIGIN/22-benI-acetone.xyz
43 changes: 43 additions & 0 deletions test/validation/23-444.sdf
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11302419103D

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$$$$
4 changes: 4 additions & 0 deletions test/validation/23-gcp-hf3c.json
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@@ -0,0 +1,4 @@
{
"version": "1.2.1",
"energy": -2.0199949882394205E-01
}
4 changes: 4 additions & 0 deletions test/validation/23-gcp-hf3c.resp
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gcp
--level
hf3c
$ORIGIN/23-444.sdf
13 changes: 13 additions & 0 deletions test/validation/24-gcp-hf-deftzvp.json
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@@ -0,0 +1,13 @@
{
"version": "1.2.1",
"energy": 7.1769896849684205E-03,
"damping parameters": {
"damping": "zero",
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"rs6": 1.1579999999999999E+00,
"rs8": 1.0000000000000000E+00,
"alp": 1.4000000000000000E+01
}
}
7 changes: 7 additions & 0 deletions test/validation/24-gcp-hf-deftzvp.resp
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@@ -0,0 +1,7 @@
run
--zero
hf
--gcp
deftzvp
--atm
$ORIGIN/24-h2o_6.qchem
21 changes: 21 additions & 0 deletions test/validation/24-h2o_6.qchem
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$molecule
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$end
26 changes: 26 additions & 0 deletions test/validation/25-g3.gen
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@@ -0,0 +1,26 @@
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