correction of EA sign and added Fundamental Gap in the print

input/basis

@@ -1,9 +1,25 @@
-1   3
+1  10
-S   3
+S   4
-  1     38.3600000              0.0238090        
+  1    528.5000000              0.0009400        
-  2      5.7700000              0.1548910        
+  2     79.3100000              0.0072140        
-  3      1.2400000              0.4699870        
+  3     18.0500000              0.0359750        
+  4      5.0850000              0.1277820        
 S   1
-  1      0.2976000              1.0000000        
+  1      1.6090000              1.0000000        
+S   1
+  1      0.5363000              1.0000000        
+S   1
+  1      0.1833000              1.0000000        
 P   1
-  1      1.2750000              1.0000000
+  1      5.9940000              1.0000000        
+P   1
+  1      1.7450000              1.0000000        
+P   1
+  1      0.5600000              1.0000000        
+D   1
+  1      4.2990000              1.0000000        
+D   1
+  1      1.2230000              1.0000000        
+F   1
+  1      2.6800000              1.0000000
+

input/dft

@@ -19,9 +19,9 @@
 # Number of states in ensemble (nEns)
   3
 # Ensemble weights: wEns(1),...,wEns(nEns-1)
-  1 0.0 
+  0.00 0.00 
 # Parameters for CC weight-dependent exchange functional
-0.000000 0.0000000 0.000000
+0.420243 0.0700561 -0.288301
-0.000000 0.0000000 0.0000000
+0.135068 -0.00774769 -0.0278205
 # GOK-DFT: maxSCF thresh   DIIS n_diis guess_type ortho_type
            32    0.00001   T     5      1          1

input/weight

@@ -1,9 +1,25 @@
-1   3
+1  10
-S   3
+S   4
-  1     38.3600000              0.0238090        
+  1    528.5000000              0.0009400        
-  2      5.7700000              0.1548910        
+  2     79.3100000              0.0072140        
-  3      1.2400000              0.4699870        
+  3     18.0500000              0.0359750        
+  4      5.0850000              0.1277820        
 S   1
-  1      0.2976000              1.0000000        
+  1      1.6090000              1.0000000        
+S   1
+  1      0.5363000              1.0000000        
+S   1
+  1      0.1833000              1.0000000        
 P   1
-  1      1.2750000              1.0000000
+  1      5.9940000              1.0000000        
+P   1
+  1      1.7450000              1.0000000        
+P   1
+  1      0.5600000              1.0000000        
+D   1
+  1      4.2990000              1.0000000        
+D   1
+  1      1.2230000              1.0000000        
+F   1
+  1      2.6800000              1.0000000
+

scripts/scan_w.sh

@@ -1,63 +0,0 @@
-#! /bin/bash
-
-MOL=$1
-BASIS=$2
-
-w_start=0.0
-w_end=1.0
-dw=0.1
-
-w2=0.0
-
-XF=$3
-CF=$4
-
-aw1="0.000000 0.0000000 0.000000"
-aw2="0.000000 0.0000000 0.0000000"
-
-DATA=${MOL}_${BASIS}_${XF}_${CF}.dat
-rm $DATA
-touch $DATA
-
-for w1 in $(seq $w_start $dw $w_end)
-do
-###  w2=${w1}
-  echo "# Restricted or unrestricted KS calculation" > input/dft
-  echo "  eDFT-UKS" >> input/dft
-  echo "# exchange rung:" >> input/dft
-  echo "# Hartree      = 0" >> input/dft
-  echo "# LDA          = 1: RS51,RMFL20" >> input/dft
-  echo "# GGA          = 2: RB88" >> input/dft
-  echo "# Hybrid       = 4" >> input/dft
-  echo "# Hartree-Fock = 666" >> input/dft
-  echo "  1 $XF  " >> input/dft
-  echo "# correlation rung: " >> input/dft
-  echo "# Hartree      = 0" >> input/dft
-  echo "# LDA          = 1: RVWN5,RMFL20" >> input/dft
-  echo "# GGA          = 2: " >> input/dft
-  echo "# Hybrid       = 4: " >> input/dft
-  echo "# Hartree-Fock = 666" >> input/dft
-  echo "  0 $CF " >> input/dft
-  echo "# quadrature grid SG-n" >> input/dft
-  echo "  1" >> input/dft
-  echo "# Number of states in ensemble (nEns)" >> input/dft
-  echo "  3" >> input/dft
-  echo "# Ensemble weights: wEns(1),...,wEns(nEns-1)" >> input/dft
-  echo "  ${w1} ${w2} " >> input/dft
-  echo "# Parameters for CC weight-dependent exchange functional" >> input/dft
-  echo ${aw1} >> input/dft
-  echo ${aw2} >> input/dft
-  echo "# GOK-DFT: maxSCF thresh   DIIS n_diis guess_type ortho_type" >> input/dft
-  echo "           32    0.00001   T     5      1          1" >> input/dft
-  OUTPUT=${MOL}_${BASIS}_${XF}_${CF}_${w1}.out
-  ./GoXC $MOL $BASIS > ${OUTPUT}
-  Ew=`grep "Ensemble energy:" ${OUTPUT} | cut -d":" -f 2 | sed 's/au//'`
-  E0=`grep "Individual energy state  1:" ${OUTPUT} | cut -d":" -f 2 | sed 's/au//'`
-  E1=`grep "Individual energy state  2:" ${OUTPUT} | cut -d":" -f 2 | sed 's/au//'`
-  E2=`grep "Individual energy state  3:" ${OUTPUT} | cut -d":" -f 2 | sed 's/au//'`
-  IP=`grep "Ionization Potential"  ${OUTPUT} | grep " au" | tail -1 | cut -d":" -f 2 | sed 's/au//'`
-  EA=`grep "Electronic Affinity"  ${OUTPUT} | grep " au" | tail -1 | cut -d":" -f 2 | sed 's/au//'`
-  echo $w1 $w2 $Ew $E0 $E1 $E2 $IP $EA
-  echo $w1 $w2 $Ew $E0 $E1 $E2 $IP $EA >> ${DATA}
-done
-

src/eDFT/print_unrestricted_individual_energy.f90

@@ -147,12 +147,19 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
     write(*,'(A44,      F16.10,A3)') '        c  ensemble derivative  : ',OmcDD(2), ' au'
     write(*,'(A44,      F16.10,A3)') '       xc  ensemble derivative  : ',OmxcDD(2),' au'
     write(*,*)
-    write(*,'(A43,F16.10,A4)') ' Electronic Affinity  1 -> 3:',Omaux(3)+OmxcDD(3),' au'
+    write(*,'(A43,F16.10,A4)') ' Electronic Affinity  1 -> 3:',-1.d0*(Omaux(3)+OmxcDD(3)),' au'
     write(*,*)
-    write(*,'(A44,      F16.10,A3)') ' auxiliary energy contribution  : ',Omaux(3), ' au'
+    write(*,'(A44,      F16.10,A3)') ' auxiliary energy contribution  : ',-1.d0*Omaux(3), ' au'
-    write(*,'(A44,      F16.10,A3)') '        x  ensemble derivative  : ',OmxDD(3), ' au'
+    write(*,'(A44,      F16.10,A3)') '        x  ensemble derivative  : ',-1.d0*OmxDD(3), ' au'
-    write(*,'(A44,      F16.10,A3)') '        c  ensemble derivative  : ',OmcDD(3), ' au'
+    write(*,'(A44,      F16.10,A3)') '        c  ensemble derivative  : ',-1.d0*OmcDD(3), ' au'
-    write(*,'(A44,      F16.10,A3)') '       xc  ensemble derivative  : ',OmxcDD(3),' au'
+    write(*,'(A44,      F16.10,A3)') '       xc  ensemble derivative  : ',-1.d0*OmxcDD(3),' au'
+    write(*,*)
+    write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',Omaux(2)+OmxcDD(2)+(Omaux(3)+OmxcDD(3)),' au'
+    write(*,*)
+    write(*,'(A44,      F16.10,A3)') ' auxiliary energy contribution  : ',Omaux(2)+Omaux(3), ' au'
+    write(*,'(A44,      F16.10,A3)') '        x  ensemble derivative  : ',OmxDD(2)+OmxDD(3), ' au'
+    write(*,'(A44,      F16.10,A3)') '        c  ensemble derivative  : ',OmcDD(2)+OmcDD(3), ' au'
+    write(*,'(A44,      F16.10,A3)') '       xc  ensemble derivative  : ',OmxcDD(2)+OmxcDD(3),' au'
     write(*,*)
 
   write(*,'(A60)') '-------------------------------------------------'
@@ -165,12 +172,19 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
     write(*,'(A44,      F16.10,A3)') '        c  ensemble derivative  : ',OmcDD(2)*HaToeV, ' eV'
     write(*,'(A44,      F16.10,A3)') '       xc  ensemble derivative  : ',OmxcDD(2)*HaToeV,' eV'
     write(*,*)
-    write(*,'(A40,F16.10,A3)') ' Electronic Affinity  1 -> 3:',(Omaux(3)+OmxcDD(3))*HaToeV,' eV'
+    write(*,'(A40,F16.10,A3)') ' Electronic Affinity  1 -> 3:',-1.d0*(Omaux(3)+OmxcDD(3))*HaToeV,' eV'
     write(*,*)
-    write(*,'(A44,      F16.10,A3)') ' auxiliary energy contribution  : ',Omaux(3)*HaToeV, ' eV'
+    write(*,'(A44,      F16.10,A3)') ' auxiliary energy contribution  : ',-1.d0*Omaux(3)*HaToeV, ' eV'
-    write(*,'(A44,      F16.10,A3)') '        x  ensemble derivative  : ',OmxDD(3)*HaToeV, ' eV'
+    write(*,'(A44,      F16.10,A3)') '        x  ensemble derivative  : ',-1.d0*OmxDD(3)*HaToeV, ' eV'
-    write(*,'(A44,      F16.10,A3)') '        c  ensemble derivative  : ',OmcDD(3)*HaToeV, ' eV'
+    write(*,'(A44,      F16.10,A3)') '        c  ensemble derivative  : ',-1.d0*OmcDD(3)*HaToeV, ' eV'
-    write(*,'(A44,      F16.10,A3)') '       xc  ensemble derivative  : ',OmxcDD(3)*HaToeV,' eV'
+    write(*,'(A44,      F16.10,A3)') '       xc  ensemble derivative  : ',-1.d0*OmxcDD(3)*HaToeV,' eV'
+    write(*,*)
+    write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',(Omaux(2)+OmxcDD(2)+(Omaux(3)+OmxcDD(3)))*HaToeV,' eV'
+    write(*,*)
+    write(*,'(A44,      F16.10,A3)') ' auxiliary energy contribution  : ',(Omaux(2)+Omaux(3))*HaToeV, ' eV'
+    write(*,'(A44,      F16.10,A3)') '        x  ensemble derivative  : ',(OmxDD(2)+OmxDD(3))*HaToeV, ' eV'
+    write(*,'(A44,      F16.10,A3)') '        c  ensemble derivative  : ',(OmcDD(2)+OmcDD(3))*HaToeV, ' eV'
+    write(*,'(A44,      F16.10,A3)') '       xc  ensemble derivative  : ',(OmxcDD(2)+OmxcDD(3))*HaToeV,' eV'
     write(*,*)
 
   write(*,'(A60)') '-------------------------------------------------'
@@ -194,15 +208,25 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
     write(*,'(A44,      F16.10,A3)') '     c  ensemble derivative     : ',OmcDD(2), ' au'
     write(*,'(A44,      F16.10,A3)') '    xc  ensemble derivative     : ',OmxcDD(2),' au'
     write(*,*)
-    write(*,'(A43,F16.10,A4)') ' Electronic Affinity  1 -> 3:',Om(3),    ' au'
+    write(*,'(A43,F16.10,A4)') ' Electronic Affinity  1 -> 3:',-1.d0*Om(3),    ' au'
     write(*,*)
-    write(*,'(A44,      F16.10,A3)') '     x  energy contribution     : ',Omx(3),   ' au'
+    write(*,'(A44,      F16.10,A3)') '     x  energy contribution     : ',-1.d0*Omx(3),   ' au'
-    write(*,'(A44,      F16.10,A3)') '     c  energy contribution     : ',Omc(3),   ' au'
+    write(*,'(A44,      F16.10,A3)') '     c  energy contribution     : ',-1.d0*Omc(3),   ' au'
-    write(*,'(A44,      F16.10,A3)') '    xc  energy contribution     : ',Omxc(3),  ' au'
+    write(*,'(A44,      F16.10,A3)') '    xc  energy contribution     : ',-1.d0*Omxc(3),  ' au'
     write(*,*)
-    write(*,'(A44,      F16.10,A3)') '     x  ensemble derivative     : ',OmxDD(3), ' au'
+    write(*,'(A44,      F16.10,A3)') '     x  ensemble derivative     : ',-1.d0*OmxDD(3), ' au'
-    write(*,'(A44,      F16.10,A3)') '     c  ensemble derivative     : ',OmcDD(3), ' au'
+    write(*,'(A44,      F16.10,A3)') '     c  ensemble derivative     : ',-1.d0*OmcDD(3), ' au'
-    write(*,'(A44,      F16.10,A3)') '    xc  ensemble derivative     : ',OmxcDD(3),' au'
+    write(*,'(A44,      F16.10,A3)') '    xc  ensemble derivative     : ',-1.d0*OmxcDD(3),' au'
+    write(*,*)
+    write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',Om(2)+Om(3),    ' au'
+    write(*,*)
+    write(*,'(A44,      F16.10,A3)') '     x  energy contribution     : ',Omx(2)+Omx(3),   ' au'
+    write(*,'(A44,      F16.10,A3)') '     c  energy contribution     : ',Omc(2)+Omc(3),   ' au'
+    write(*,'(A44,      F16.10,A3)') '    xc  energy contribution     : ',Omxc(2)+Omxc(3),  ' au'
+    write(*,*)
+    write(*,'(A44,      F16.10,A3)') '     x  ensemble derivative     : ',OmxDD(2)+OmxDD(3), ' au'
+    write(*,'(A44,      F16.10,A3)') '     c  ensemble derivative     : ',OmcDD(2)+OmcDD(3), ' au'
+    write(*,'(A44,      F16.10,A3)') '    xc  ensemble derivative     : ',OmxcDD(2)+OmxcDD(3),' au'
     write(*,*)
 
     write(*,'(A60)') '-------------------------------------------------'
@@ -217,16 +241,27 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
     write(*,'(A44,      F16.10,A3)') '     c  ensemble derivative     : ',OmcDD(2)*HaToeV, ' eV'
     write(*,'(A44,      F16.10,A3)') '    xc  ensemble derivative     : ',OmxcDD(2)*HaToeV,' eV'
     write(*,*)
-    write(*,'(A43,F16.10,A4)') ' Electronic Affinity 1 -> 3:',Om(3)*HaToeV,    ' eV'
+    write(*,'(A43,F16.10,A4)') ' Electronic Affinity 1 -> 3:',-1.d0*Om(3)*HaToeV,    ' eV'
     write(*,*)
-    write(*,'(A44,      F16.10,A3)') '     x  energy contribution     : ',Omx(3)*HaToeV,   ' eV'
+    write(*,'(A44,      F16.10,A3)') '     x  energy contribution     : ',-1.d0*Omx(3)*HaToeV,   ' eV'
-    write(*,'(A44,      F16.10,A3)') '     c  energy contribution     : ',Omc(3)*HaToeV,   ' eV'
+    write(*,'(A44,      F16.10,A3)') '     c  energy contribution     : ',-1.d0*Omc(3)*HaToeV,   ' eV'
-    write(*,'(A44,      F16.10,A3)') '    xc  energy contribution     : ',Omxc(3)*HaToeV,  ' eV'
+    write(*,'(A44,      F16.10,A3)') '    xc  energy contribution     : ',-1.d0*Omxc(3)*HaToeV,  ' eV'
     write(*,*)
-    write(*,'(A44,      F16.10,A3)') '     x  ensemble derivative     : ',OmxDD(3)*HaToeV, ' eV'
+    write(*,'(A44,      F16.10,A3)') '     x  ensemble derivative     : ',-1.d0*OmxDD(3)*HaToeV, ' eV'
-    write(*,'(A44,      F16.10,A3)') '     c  ensemble derivative     : ',OmcDD(3)*HaToeV, ' eV'
+    write(*,'(A44,      F16.10,A3)') '     c  ensemble derivative     : ',-1.d0*OmcDD(3)*HaToeV, ' eV'
-    write(*,'(A44,      F16.10,A3)') '    xc  ensemble derivative     : ',OmxcDD(3)*HaToeV,' eV'
+    write(*,'(A44,      F16.10,A3)') '    xc  ensemble derivative     : ',-1.d0*OmxcDD(3)*HaToeV,' eV'
     write(*,*)
+    write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',(Om(2)+Om(3))*HaToeV,    ' eV'
+    write(*,*)
+    write(*,'(A44,      F16.10,A3)') '     x  energy contribution     : ',(Omx(2)+Omx(3))*HaToeV,   ' eV'
+    write(*,'(A44,      F16.10,A3)') '     c  energy contribution     : ',(Omc(2)+Omc(3))*HaToeV,   ' eV'
+    write(*,'(A44,      F16.10,A3)') '    xc  energy contribution     : ',(Omxc(2)+Omxc(3))*HaToeV,  ' eV'
+    write(*,*)
+    write(*,'(A44,      F16.10,A3)') '     x  ensemble derivative     : ',(OmxDD(2)+OmxDD(3))*HaToeV, ' eV'
+    write(*,'(A44,      F16.10,A3)') '     c  ensemble derivative     : ',(OmcDD(2)+OmcDD(3))*HaToeV, ' eV'
+    write(*,'(A44,      F16.10,A3)') '    xc  ensemble derivative     : ',(OmxcDD(2)+OmxcDD(3))*HaToeV,' eV'
+    write(*,*)
+    
 
   write(*,'(A60)') '-------------------------------------------------'