From e694b3d70c1f363b20af2a97e39540c60fbcfbce Mon Sep 17 00:00:00 2001
From: "Igor S. Gerasimov" <i.s.ger@ya.ru>
Date: Mon, 5 Jul 2021 12:01:19 +0300
Subject: [PATCH] Stabilize rtddft-Be-MVSB test

---
 .../rtddft-Be-MVSB-energy.inp                 |  4 +--
 .../rtddft-Be-MVSB-energy.json                | 30 +++++++++----------
 2 files changed, 17 insertions(+), 17 deletions(-)

diff --git a/dft-libxc/parallel/functionals_tddft/rtddft-Be-MVSB-energy.inp b/dft-libxc/parallel/functionals_tddft/rtddft-Be-MVSB-energy.inp
index 6060471..cf4e637 100644
--- a/dft-libxc/parallel/functionals_tddft/rtddft-Be-MVSB-energy.inp
+++ b/dft-libxc/parallel/functionals_tddft/rtddft-Be-MVSB-energy.inp
@@ -8,8 +8,8 @@
  $SCF DIIS=.TRUE.                                    $END
  $SCF SOSCF=.FALSE.                                  $END
  $STATPT NSTEP=100 OPTTOL=1D-7                       $END
- $DFT NRAD=300 NLEB=974                              $END
- $TDDFT NRAD=300 NLEB=974 NSTATE=2                   $END
+ $DFT NRAD=500 NLEB=974                              $END
+ $TDDFT NRAD=500 NLEB=974 NSTATE=2                   $END
  $DATA
  Berillium atom
 C1
diff --git a/dft-libxc/parallel/functionals_tddft/rtddft-Be-MVSB-energy.json b/dft-libxc/parallel/functionals_tddft/rtddft-Be-MVSB-energy.json
index 40d7dd8..aa82fff 100644
--- a/dft-libxc/parallel/functionals_tddft/rtddft-Be-MVSB-energy.json
+++ b/dft-libxc/parallel/functionals_tddft/rtddft-Be-MVSB-energy.json
@@ -12,7 +12,7 @@
     {
       "header": "WAVEFUNCTION PROPERTIES",
       "name": "ONE ELECTRON ENERGY",
-      "value": "-19.1060717378",
+      "value": "-19.1133364770",
       "type": "float",
       "precision": 10,
       "tolerance": 7.5e-07
@@ -20,7 +20,7 @@
     {
       "header": "WAVEFUNCTION PROPERTIES",
       "name": "TWO ELECTRON ENERGY",
-      "value": "4.4293903650",
+      "value": "4.4377578157",
       "type": "float",
       "precision": 10,
       "tolerance": 7.5e-07
@@ -36,7 +36,7 @@
     {
       "header": "WAVEFUNCTION PROPERTIES",
       "name": "TOTAL ENERGY",
-      "value": "-14.6766813728",
+      "value": "-14.6755786613",
       "type": "float",
       "precision": 10,
       "tolerance": 7.5e-07
@@ -52,7 +52,7 @@
     {
       "header": "WAVEFUNCTION PROPERTIES",
       "name": "ELECTRON-ELECTRON POTENTIAL ENERGY",
-      "value": "4.4293903650",
+      "value": "4.4377578157",
       "type": "float",
       "precision": 10,
       "tolerance": 7.5e-07
@@ -60,7 +60,7 @@
     {
       "header": "WAVEFUNCTION PROPERTIES",
       "name": "NUCLEUS-ELECTRON POTENTIAL ENERGY",
-      "value": "-33.6945167869",
+      "value": "-33.7026423023",
       "type": "float",
       "precision": 10,
       "tolerance": 7.5e-07
@@ -68,7 +68,7 @@
     {
       "header": "WAVEFUNCTION PROPERTIES",
       "name": "TOTAL POTENTIAL ENERGY",
-      "value": "-29.2651264219",
+      "value": "-29.2648844866",
       "type": "float",
       "precision": 10,
       "tolerance": 7.5e-07
@@ -76,7 +76,7 @@
     {
       "header": "WAVEFUNCTION PROPERTIES",
       "name": "TOTAL KINETIC ENERGY",
-      "value": "14.5884450491",
+      "value": "14.5893058252",
       "type": "float",
       "precision": 10,
       "tolerance": 7.5e-07
@@ -84,7 +84,7 @@
     {
       "header": "WAVEFUNCTION PROPERTIES",
       "name": "VIRIAL RATIO (V/T)",
-      "value": "2.0060483707",
+      "value": "2.0059134298",
       "type": "float",
       "precision": 10,
       "tolerance": 7.5e-07
@@ -92,7 +92,7 @@
     {
       "header": "SELF-CONSISTENT FIELD ENERGY",
       "name": "FINAL SCF ENERGY",
-      "value": "-14.6766813728",
+      "value": "-14.6755786613",
       "type": "float",
       "precision": 10,
       "tolerance": 7.5e-07
@@ -100,7 +100,7 @@
     {
       "header": "STATE ENERGIES",
       "name": "ENERGY : STATE -2",
-      "value": "4.780368",
+      "value": "7.484229",
       "type": "float",
       "precision": 6,
       "tolerance": 0.0005
@@ -108,7 +108,7 @@
     {
       "header": "STATE ENERGIES",
       "name": "ENERGY : STATE -1",
-      "value": "4.780368",
+      "value": "7.484230",
       "type": "float",
       "precision": 6,
       "tolerance": 0.0005
@@ -124,7 +124,7 @@
     {
       "header": "TDDFT",
       "name": "ENERGY : TRANSITION 1",
-      "value": "4.780368",
+      "value": "7.484229",
       "type": "float",
       "precision": 6,
       "tolerance": 0.0005
@@ -132,7 +132,7 @@
     {
       "header": "TDDFT",
       "name": "ENERGY : TRANSITION 2",
-      "value": "4.780368",
+      "value": "7.484230",
       "type": "float",
       "precision": 6,
       "tolerance": 0.0005
@@ -140,7 +140,7 @@
     {
       "header": "TDDFT",
       "name": "OSCILLATOR STRENGTH : TRANSITION 1",
-      "value": "0.418528",
+      "value": "0.132934",
       "type": "float",
       "precision": 6,
       "tolerance": 0.0005
@@ -148,7 +148,7 @@
     {
       "header": "TDDFT",
       "name": "OSCILLATOR STRENGTH : TRANSITION 2",
-      "value": "0.418528",
+      "value": "0.132934",
       "type": "float",
       "precision": 6,
       "tolerance": 0.0005