3-body Jastrow test added (#294)

filippi-claudia · Sep 3, 2024 · 92a5671 · 92a5671
1 parent bff813c
commit 92a5671
Show file tree

Hide file tree

Showing 7 changed files with 73 additions and 0 deletions.
diff --git a/tests/CI_test/VMC-TREXIO-H2O-3body-Jastrow/VMC_TREXIO_H2O_3body_jastrow_water.sh b/tests/CI_test/VMC-TREXIO-H2O-3body-Jastrow/VMC_TREXIO_H2O_3body_jastrow_water.sh
@@ -0,0 +1,12 @@
+echo "TREXIO water 3body Jastrow"
+
+input="vmc.inp"
+output="vmc_3body"
+
+# Multicore test
+N=2
+ReferenceEnergy=-17.2269659
+ReferenceError=0.0016067
+mpirun -np $N ../../../bin/vmc.mov1 -i ${input} -o ${output}_core_${N}.out -e error
+echo "Comparing energy with reference Core=${N}           (total E = $ReferenceEnergy +-  $ReferenceError ) "
+../../../tools/compare_value.py ${output}_core_${N}.out     "total E"  $ReferenceEnergy     $ReferenceError
diff --git a/tests/CI_test/VMC-TREXIO-H2O-3body-Jastrow/jastrow_3body.jas b/tests/CI_test/VMC-TREXIO-H2O-3body-Jastrow/jastrow_3body.jas
@@ -0,0 +1,9 @@
+jastrow_parameter   1
+  5  5  5           norda,nordb,nordc
+0.4 0.0  scalek a21
+0. 0. -4.730090305534E-02 -0.396897598319 -0.159437822975 9.708712655798E-02 (a(iparmj),iparmj=1,nparma)
+0. 0. -1.799730417040E-02 0.134738007823 -0.112317815798 8.510888256315E-03 (a(iparmj),iparmj=1,nparma)
+0.500000000000 0.946548937514 0.149132774876 -0.132156435317 9.053314515581E-02 -1.728006822161E-02 (b(iparmj),iparmj=1,nparmb)
+1.69202811660 1.24656170850 -1.88213809691 3.91512631662 -0.743838508334 -8.64443822088 -3.45929875267 7.94536776357 -0.617594991576 -7.28154417029 -3.20829812008 10.1065053694 2.84682886326 3.11253608381 -1.82059538913 -4.12168239496 -2.73374637202 7.97866751721 2.63741371261 0.589927732147 -3.22734144476 -3.43776654324 -0.805248495319 (c(iparmj),iparmj=1,nparmc)
+-0.184402482938 -2.24997275301 -1.73421689881 0.472513797867 1.54643138671 6.06904433460 3.29714804065 1.00667381009 -3.97339434983 -1.90821969292 2.48432116561 -1.92995303583 -5.13867842975 -1.55965196034 -3.12079269533 4.42562466029 3.87653442445 -4.16458516079 0.111329001065 -3.79462067595 3.68329167488 0.667608476506 1.96643077097 (c(iparmj),iparmj=1,nparmc)
+end
diff --git a/tests/CI_test/VMC-TREXIO-H2O-3body-Jastrow/pool/ccECP.gauss_ecp.dat.H b/tests/CI_test/VMC-TREXIO-H2O-3body-Jastrow/pool/ccECP.gauss_ecp.dat.H
@@ -0,0 +1,9 @@
+ccECP H pseudo
+2
+3
+1.00000000000000    1 21.24359508259891
+21.24359508259891   3 21.24359508259891
+-10.85192405303825  2 21.77696655044365
+1
+0.00000000000000    2 1.000000000000000
+
diff --git a/tests/CI_test/VMC-TREXIO-H2O-3body-Jastrow/pool/ccECP.gauss_ecp.dat.O b/tests/CI_test/VMC-TREXIO-H2O-3body-Jastrow/pool/ccECP.gauss_ecp.dat.O
@@ -0,0 +1,8 @@
+ccECP O pseudo
+2
+3
+ 6.000000 1  12.30997
+ 73.85984 3  14.76962
+-47.87600 2  13.71419
+1
+85.86406 2  13.65512
diff --git a/tests/CI_test/VMC-TREXIO-H2O-3body-Jastrow/single.det b/tests/CI_test/VMC-TREXIO-H2O-3body-Jastrow/single.det
@@ -0,0 +1,15 @@
+# Determinants, CSF, and CSF mapping from the GAMESS output / TREXIO file. 
+# Converted from the trexio file using trex2champ converter https://github.com/TREX-CoE/trexio_tools 
+determinants 1 1 
+-1.00000000 
+   1    2    3    4     1    2    3    4     
+end 
+csf 1 1 
+1.00000000 
+end 
+csfmap 
+1 1 1 
+1 
+  1  -1.000000 
+end 
+
diff --git a/tests/CI_test/VMC-TREXIO-H2O-3body-Jastrow/vmc.inp b/tests/CI_test/VMC-TREXIO-H2O-3body-Jastrow/vmc.inp
@@ -0,0 +1,20 @@
+%module general
+    title           'H2O VMC energy-only calculation with 3-body Jastrow'
+    pool            './pool/'
+    mode            vmc_one_mpi
+    pseudopot       ccECP
+%endmodule
+
+
+# Get all the input data
+load trexio         water_c2v_LDA.hdf5
+load jastrow        jastrow_3body.jas
+load determinants   single.det
+
+%module blocking_vmc
+    vmc_nstep     60
+    vmc_nblk      1000
+    vmc_nblkeq    2
+    vmc_nconf_new 0
+%endmodule
+
diff --git a/tests/CI_test/VMC-TREXIO-H2O-3body-Jastrow/water_c2v_LDA.hdf5 b/tests/CI_test/VMC-TREXIO-H2O-3body-Jastrow/water_c2v_LDA.hdf5