From bd377f92e967847e415ce1018995fa093d7b24f2 Mon Sep 17 00:00:00 2001
From: Teodoro Laino <teodoro.laino@gmail.com>
Date: Wed, 15 Sep 2004 15:13:52 +0000
Subject: [PATCH] Changed tests for qm/mm... teo.

svn-origin-rev: 2840
---
 tests/QS/H2O-qmmm-gauss.inp         |  4 +--
 tests/QS/H2O-qmmm.inp               |  4 +--
 tests/QS/MM_POTENTIAL               | 46 ++++++++++++++---------------
 tests/QS/regtest/H2O-qmmm-gauss.inp | 11 ++++---
 tests/QS/regtest/H2O-qmmm.inp       |  8 ++---
 tests/QS/regtest/MM_POTENTIAL       | 34 +++++++++++++--------
 6 files changed, 59 insertions(+), 48 deletions(-)

diff --git a/tests/QS/H2O-qmmm-gauss.inp b/tests/QS/H2O-qmmm-gauss.inp
index 33c03ca779..527457efb4 100644
--- a/tests/QS/H2O-qmmm-gauss.inp
+++ b/tests/QS/H2O-qmmm-gauss.inp
@@ -29,8 +29,8 @@ O 1
 ECOUPL GAUSS
 ABC_QM  10.0 10.0 10.0
 RADIUS
-O 0.7
-H 0.4
+O 0.78
+H 0.44
 END
 &END
 
diff --git a/tests/QS/H2O-qmmm.inp b/tests/QS/H2O-qmmm.inp
index ac255e2949..a5f00eb75f 100644
--- a/tests/QS/H2O-qmmm.inp
+++ b/tests/QS/H2O-qmmm.inp
@@ -29,8 +29,8 @@ O 1
 ECOUPL GRID
 ABC_QM  10.0 10.0 10.0
 RADIUS
-O 0.7
-H 0.4
+O 0.78
+H 0.44
 END
 &END
 
diff --git a/tests/QS/MM_POTENTIAL b/tests/QS/MM_POTENTIAL
index 4d27e223c7..0db4945791 100644
--- a/tests/QS/MM_POTENTIAL
+++ b/tests/QS/MM_POTENTIAL
@@ -1,26 +1,24 @@
-RADIUS 0.4
-9 0.0 40.0  0.000154822 0.00000583
- 0.042900       28.207600
- 0.059925       12.536800
- 0.097770        6.764430
- 0.164850        3.820480
- 0.271290        2.206900
- 0.400125        1.305140
- 0.378660        0.800863
--0.111045        0.360243
--0.000855        0.144453
- 0.019320     
+&MM_FIT_POT 
+RADIUS  0.44 Angstrom
+7   
+0.230734   1.45439  Bohr
+0.270339   1.09485  Bohr
+0.0758554   4.90671  Bohr
+0.190667   0.883485  Bohr
+0.17373   1.96564  Bohr
+0.127689   2.65816  Bohr
+0.0951041   3.59164  Bohr
+&END
 
-RADIUS 0.7
-9 0.0 40.0  0.000025679  0.000000837
- 0.037680       31.363700
- 0.047265       14.524800
- 0.068355        8.397200
- 0.104775        5.134920
- 0.157800        3.208470
- 0.210225        2.042830
- 0.179970        1.336950
--0.066045        0.646759
--0.001635        0.358516
- 0.017580      
+&MM_FIT_POT
+RADIUS  0.78 Angstrom
+7   
+0.0659236   1.52746  Bohr
+0.112021   1.74891  Bohr
+0.0648734   4.29703  Bohr
+0.0797339   3.37316  Bohr
+0.0978985   2.66634  Bohr
+0.113883   2.13022  Bohr
+0.056382   5.56571  Bohr
+&END
 
diff --git a/tests/QS/regtest/H2O-qmmm-gauss.inp b/tests/QS/regtest/H2O-qmmm-gauss.inp
index 91c89b7420..4b188d5f5c 100644
--- a/tests/QS/regtest/H2O-qmmm-gauss.inp
+++ b/tests/QS/regtest/H2O-qmmm-gauss.inp
@@ -23,10 +23,10 @@ H 2
 O 1
 1 
 ECOUPL GAUSS
-ABC_QM  5.0 5.0 5.0
+ABC_QM  10.0 10.0 10.0
 RADIUS
-O 0.7
-H 0.4
+O 0.78
+H 0.44
 END
 &END
 
@@ -70,6 +70,9 @@ H     0.942809     0.000000    -0.333333    H2O
 O    -1.617979    -0.948062    -2.341650    H2O
 H    -2.529195    -1.296822    -2.122437    H2O
 H    -1.534288    -0.833088    -3.331486    H2O
+O    -1.447990     2.117783     1.555094    H2O
+H    -1.501128     2.645178     2.403050    H2O
+H    -2.090603     1.352766     1.597519    H2O
 &END
 
 &IO
@@ -82,7 +85,7 @@ H    -1.534288    -0.833088    -3.331486    H2O
 &END
 
 &QS
- CUTOFF       100
+ CUTOFF       200
  COMMENSURATE
 &END
 
diff --git a/tests/QS/regtest/H2O-qmmm.inp b/tests/QS/regtest/H2O-qmmm.inp
index d004138285..f28df4d2c6 100644
--- a/tests/QS/regtest/H2O-qmmm.inp
+++ b/tests/QS/regtest/H2O-qmmm.inp
@@ -23,10 +23,10 @@ H 2
 O 1
 1 
 ECOUPL GRID
-ABC_QM  5.0 5.0 5.0
+ABC_QM  10.0 10.0 10.0
 RADIUS
-O 0.7
-H 0.4
+O 0.78
+H 0.44
 END
 &END
 
@@ -85,7 +85,7 @@ H    -2.090603     1.352766     1.597519    H2O
 &END
 
 &QS
- CUTOFF       100
+ CUTOFF       200
  COMMENSURATE
 &END
 
diff --git a/tests/QS/regtest/MM_POTENTIAL b/tests/QS/regtest/MM_POTENTIAL
index 330d6a20f0..0db4945791 100644
--- a/tests/QS/regtest/MM_POTENTIAL
+++ b/tests/QS/regtest/MM_POTENTIAL
@@ -1,14 +1,24 @@
-RADIUS 0.4
-3 0.0 40.0  0.000154822 0.00000583
- 0.042900       28.207600
- 0.059925       12.536800
- 0.097770        6.764430
- 0.019320     
+&MM_FIT_POT 
+RADIUS  0.44 Angstrom
+7   
+0.230734   1.45439  Bohr
+0.270339   1.09485  Bohr
+0.0758554   4.90671  Bohr
+0.190667   0.883485  Bohr
+0.17373   1.96564  Bohr
+0.127689   2.65816  Bohr
+0.0951041   3.59164  Bohr
+&END
 
-RADIUS 0.7
-3 0.0 40.0  0.000025679  0.000000837
- 0.037680       31.363700
- 0.047265       14.524800
- 0.068355        8.397200
- 0.017580      
+&MM_FIT_POT
+RADIUS  0.78 Angstrom
+7   
+0.0659236   1.52746  Bohr
+0.112021   1.74891  Bohr
+0.0648734   4.29703  Bohr
+0.0797339   3.37316  Bohr
+0.0978985   2.66634  Bohr
+0.113883   2.13022  Bohr
+0.056382   5.56571  Bohr
+&END