Remove loop over oeprators for faster RIXS

mretegan · Jun 8, 2018 · d4d3192 · d4d3192
1 parent 9130875
commit d4d3192
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Showing 21 changed files with 420 additions and 243 deletions.
diff --git a/crispy/gui/quanty.py b/crispy/gui/quanty.py
@@ -1334,8 +1334,6 @@ def plot(self):
                 data = np.zeros_like(data)
 
         if 'RIXS' in self.calculation.experiment:
-            # Keep the aspect ratio for RIXS plots.
-            # self.getPlotWidget().setKeepDataAspectRatio(flag=True)
             self.getPlotWidget().setGraphXLabel('Incident Energy (eV)')
             self.getPlotWidget().setGraphYLabel('Energy Transfer (eV)')
 
@@ -1375,7 +1373,6 @@ def plot(self):
                 z, origin=origin, scale=scale, reset=False)
 
         else:
-            # self.getPlotWidget().setKeepDataAspectRatio(flag=False)
             self.getPlotWidget().setGraphXLabel('Absorption Energy (eV)')
             self.getPlotWidget().setGraphYLabel(
                 'Absorption Cross Section (a.u.)')

diff --git a/crispy/resources/modules/quanty/templates/3d_1s2p_C3v.lua b/crispy/resources/modules/quanty/templates/3d_1s2p_C3v.lua
@@ -445,22 +445,31 @@ NE2 = $NE2
 
 G = 0
 
-totalCalculations = 5 * 3 * #Psis_i
+totalCalculations = #Psis_i
 calculation = 1
 
 for i, Psi in ipairs(Psis_i) do
-    for j, T_in in ipairs({Txy_1s_3d, Txz_1s_3d, Tyz_1s_3d, Tx2y2_1s_3d, Tz2_1s_3d}) do
-        for k, T_out in ipairs({Tx_2p_1s, Ty_2p_1s, Tz_2p_1s}) do
-            io.write(string.format('Running calculation %d of %d.\n', calculation, totalCalculations))
-            if CalculationRestrictions == nil then
-                G = G + CreateResonantSpectra(H_m, H_f, T_in, T_out, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}}) * dZ[i]
-            else
-                G = G + CreateResonantSpectra(H_m, H_f, T_in, T_out, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}, {'restrictions1', CalculationRestrictions}}) * dZ[i]
-            end
-            calculation = calculation + 1
-        end
+    io.write(string.format('Running calculation %d of %d.\n', calculation, totalCalculations))
+    if CalculationRestrictions == nil then
+        G = G + CreateResonantSpectra(H_m, H_f, {Txy_1s_3d, Txz_1s_3d, Tyz_1s_3d, Tx2y2_1s_3d, Tz2_1s_3d}, {Tx_2p_1s, Ty_2p_1s, Tz_2p_1s}, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}}) * dZ[i]
+    else
+        G = G + CreateResonantSpectra(H_m, H_f, {Txy_1s_3d, Txz_1s_3d, Tyz_1s_3d, Tx2y2_1s_3d, Tz2_1s_3d}, {Tx_2p_1s, Ty_2p_1s, Tz_2p_1s}, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}, {'restrictions1', CalculationRestrictions}}) * dZ[i]
+    end
+    calculation = calculation + 1
+end
+
+Gtot = 0
+ishift = 0
+
+-- The number of operators in times the number of operators out.
+for i = 1, 5 * 3 do
+    Indices = {}
+    for i = 1, NE1 + 1 do
+        table.insert(Indices, i + ishift)
     end
+    Gtot = Gtot + Spectra.Element(G, Indices)
+    ishift = ishift + NE1 + 1
 end
 
-G.Print({{'file', '$BaseName.spec'}})
+Gtot.Print({{'file', '$BaseName.spec'}})
 
diff --git a/crispy/resources/modules/quanty/templates/3d_1s2p_D4h.lua b/crispy/resources/modules/quanty/templates/3d_1s2p_D4h.lua
@@ -597,22 +597,31 @@ NE2 = $NE2
 
 G = 0
 
-totalCalculations = 5 * 3 * #Psis_i
+totalCalculations = #Psis_i
 calculation = 1
 
 for i, Psi in ipairs(Psis_i) do
-    for j, T_in in ipairs({Txy_1s_3d, Txz_1s_3d, Tyz_1s_3d, Tx2y2_1s_3d, Tz2_1s_3d}) do
-        for k, T_out in ipairs({Tx_2p_1s, Ty_2p_1s, Tz_2p_1s}) do
-            io.write(string.format('Running calculation %d of %d.\n', calculation, totalCalculations))
-            if CalculationRestrictions == nil then
-                G = G + CreateResonantSpectra(H_m, H_f, T_in, T_out, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}}) * dZ[i]
-            else
-                G = G + CreateResonantSpectra(H_m, H_f, T_in, T_out, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}, {'restrictions1', CalculationRestrictions}}) * dZ[i]
-            end
-            calculation = calculation + 1
-        end
+    io.write(string.format('Running calculation %d of %d.\n', calculation, totalCalculations))
+    if CalculationRestrictions == nil then
+        G = G + CreateResonantSpectra(H_m, H_f, {Txy_1s_3d, Txz_1s_3d, Tyz_1s_3d, Tx2y2_1s_3d, Tz2_1s_3d}, {Tx_2p_1s, Ty_2p_1s, Tz_2p_1s}, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}}) * dZ[i]
+    else
+        G = G + CreateResonantSpectra(H_m, H_f, {Txy_1s_3d, Txz_1s_3d, Tyz_1s_3d, Tx2y2_1s_3d, Tz2_1s_3d}, {Tx_2p_1s, Ty_2p_1s, Tz_2p_1s}, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}, {'restrictions1', CalculationRestrictions}}) * dZ[i]
+    end
+    calculation = calculation + 1
+end
+
+Gtot = 0
+ishift = 0
+
+-- The number of operators in times the number of operators out.
+for i = 1, 5 * 3 do
+    Indices = {}
+    for i = 1, NE1 + 1 do
+        table.insert(Indices, i + ishift)
     end
+    Gtot = Gtot + Spectra.Element(G, Indices)
+    ishift = ishift + NE1 + 1
 end
 
-G.Print({{'file', '$BaseName.spec'}})
+Gtot.Print({{'file', '$BaseName.spec'}})
 
diff --git a/crispy/resources/modules/quanty/templates/3d_1s2p_Oh.lua b/crispy/resources/modules/quanty/templates/3d_1s2p_Oh.lua
@@ -551,22 +551,31 @@ NE2 = $NE2
 
 G = 0
 
-totalCalculations = 5 * 3 * #Psis_i
+totalCalculations = #Psis_i
 calculation = 1
 
 for i, Psi in ipairs(Psis_i) do
-    for j, T_in in ipairs({Txy_1s_3d, Txz_1s_3d, Tyz_1s_3d, Tx2y2_1s_3d, Tz2_1s_3d}) do
-        for k, T_out in ipairs({Tx_2p_1s, Ty_2p_1s, Tz_2p_1s}) do
-            io.write(string.format('Running calculation %d of %d.\n', calculation, totalCalculations))
-            if CalculationRestrictions == nil then
-                G = G + CreateResonantSpectra(H_m, H_f, T_in, T_out, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}}) * dZ[i]
-            else
-                G = G + CreateResonantSpectra(H_m, H_f, T_in, T_out, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}, {'restrictions1', CalculationRestrictions}}) * dZ[i]
-            end
-            calculation = calculation + 1
-        end
+    io.write(string.format('Running calculation %d of %d.\n', calculation, totalCalculations))
+    if CalculationRestrictions == nil then
+        G = G + CreateResonantSpectra(H_m, H_f, {Txy_1s_3d, Txz_1s_3d, Tyz_1s_3d, Tx2y2_1s_3d, Tz2_1s_3d}, {Tx_2p_1s, Ty_2p_1s, Tz_2p_1s}, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}}) * dZ[i]
+    else
+        G = G + CreateResonantSpectra(H_m, H_f, {Txy_1s_3d, Txz_1s_3d, Tyz_1s_3d, Tx2y2_1s_3d, Tz2_1s_3d}, {Tx_2p_1s, Ty_2p_1s, Tz_2p_1s}, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}, {'restrictions1', CalculationRestrictions}}) * dZ[i]
+    end
+    calculation = calculation + 1
+end
+
+Gtot = 0
+ishift = 0
+
+-- The number of operators in times the number of operators out.
+for i = 1, 5 * 3 do
+    Indices = {}
+    for i = 1, NE1 + 1 do
+        table.insert(Indices, i + ishift)
     end
+    Gtot = Gtot + Spectra.Element(G, Indices)
+    ishift = ishift + NE1 + 1
 end
 
-G.Print({{'file', '$BaseName.spec'}})
+Gtot.Print({{'file', '$BaseName.spec'}})
 
diff --git a/crispy/resources/modules/quanty/templates/3d_1s2p_Td.lua b/crispy/resources/modules/quanty/templates/3d_1s2p_Td.lua
@@ -432,22 +432,31 @@ NE2 = $NE2
 
 G = 0
 
-totalCalculations = 5 * 3 * #Psis_i
+totalCalculations = #Psis_i
 calculation = 1
 
 for i, Psi in ipairs(Psis_i) do
-    for j, T_in in ipairs({Txy_1s_3d, Txz_1s_3d, Tyz_1s_3d, Tx2y2_1s_3d, Tz2_1s_3d}) do
-        for k, T_out in ipairs({Tx_2p_1s, Ty_2p_1s, Tz_2p_1s}) do
-            io.write(string.format('Running calculation %d of %d.\n', calculation, totalCalculations))
-            if CalculationRestrictions == nil then
-                G = G + CreateResonantSpectra(H_m, H_f, T_in, T_out, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}}) * dZ[i]
-            else
-                G = G + CreateResonantSpectra(H_m, H_f, T_in, T_out, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}, {'restrictions1', CalculationRestrictions}}) * dZ[i]
-            end
-            calculation = calculation + 1
-        end
+    io.write(string.format('Running calculation %d of %d.\n', calculation, totalCalculations))
+    if CalculationRestrictions == nil then
+        G = G + CreateResonantSpectra(H_m, H_f, {Txy_1s_3d, Txz_1s_3d, Tyz_1s_3d, Tx2y2_1s_3d, Tz2_1s_3d}, {Tx_2p_1s, Ty_2p_1s, Tz_2p_1s}, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}}) * dZ[i]
+    else
+        G = G + CreateResonantSpectra(H_m, H_f, {Txy_1s_3d, Txz_1s_3d, Tyz_1s_3d, Tx2y2_1s_3d, Tz2_1s_3d}, {Tx_2p_1s, Ty_2p_1s, Tz_2p_1s}, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}, {'restrictions1', CalculationRestrictions}}) * dZ[i]
+    end
+    calculation = calculation + 1
+end
+
+Gtot = 0
+ishift = 0
+
+-- The number of operators in times the number of operators out.
+for i = 1, 5 * 3 do
+    Indices = {}
+    for i = 1, NE1 + 1 do
+        table.insert(Indices, i + ishift)
     end
+    Gtot = Gtot + Spectra.Element(G, Indices)
+    ishift = ishift + NE1 + 1
 end
 
-G.Print({{'file', '$BaseName.spec'}})
+Gtot.Print({{'file', '$BaseName.spec'}})
 
diff --git a/crispy/resources/modules/quanty/templates/3d_1s3p_C3v.lua b/crispy/resources/modules/quanty/templates/3d_1s3p_C3v.lua
@@ -445,22 +445,31 @@ NE2 = $NE2
 
 G = 0
 
-totalCalculations = 5 * 3 * #Psis_i
+totalCalculations = #Psis_i
 calculation = 1
 
 for i, Psi in ipairs(Psis_i) do
-    for j, T_in in ipairs({Txy_1s_3d, Txz_1s_3d, Tyz_1s_3d, Tx2y2_1s_3d, Tz2_1s_3d}) do
-        for k, T_out in ipairs({Tx_3p_1s, Ty_3p_1s, Tz_3p_1s}) do
-            io.write(string.format('Running calculation %d of %d.\n', calculation, totalCalculations))
-            if CalculationRestrictions == nil then
-                G = G + CreateResonantSpectra(H_m, H_f, T_in, T_out, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}}) * dZ[i]
-            else
-                G = G + CreateResonantSpectra(H_m, H_f, T_in, T_out, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}, {'restrictions1', CalculationRestrictions}}) * dZ[i]
-            end
-            calculation = calculation + 1
-        end
+    io.write(string.format('Running calculation %d of %d.\n', calculation, totalCalculations))
+    if CalculationRestrictions == nil then
+        G = G + CreateResonantSpectra(H_m, H_f, {Txy_1s_3d, Txz_1s_3d, Tyz_1s_3d, Tx2y2_1s_3d, Tz2_1s_3d}, {Tx_3p_1s, Ty_3p_1s, Tz_3p_1s}, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}}) * dZ[i]
+    else
+        G = G + CreateResonantSpectra(H_m, H_f, {Txy_1s_3d, Txz_1s_3d, Tyz_1s_3d, Tx2y2_1s_3d, Tz2_1s_3d}, {Tx_3p_1s, Ty_3p_1s, Tz_3p_1s}, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}, {'restrictions1', CalculationRestrictions}}) * dZ[i]
+    end
+    calculation = calculation + 1
+end
+
+Gtot = 0
+ishift = 0
+
+-- The number of operators in times the number of operators out.
+for i = 1, 5 * 3 do
+    Indices = {}
+    for i = 1, NE1 + 1 do
+        table.insert(Indices, i + ishift)
     end
+    Gtot = Gtot + Spectra.Element(G, Indices)
+    ishift = ishift + NE1 + 1
 end
 
-G.Print({{'file', '$BaseName.spec'}})
+Gtot.Print({{'file', '$BaseName.spec'}})
 
diff --git a/crispy/resources/modules/quanty/templates/3d_1s3p_D4h.lua b/crispy/resources/modules/quanty/templates/3d_1s3p_D4h.lua
@@ -597,22 +597,31 @@ NE2 = $NE2
 
 G = 0
 
-totalCalculations = 5 * 3 * #Psis_i
+totalCalculations = #Psis_i
 calculation = 1
 
 for i, Psi in ipairs(Psis_i) do
-    for j, T_in in ipairs({Txy_1s_3d, Txz_1s_3d, Tyz_1s_3d, Tx2y2_1s_3d, Tz2_1s_3d}) do
-        for k, T_out in ipairs({Tx_3p_1s, Ty_3p_1s, Tz_3p_1s}) do
-            io.write(string.format('Running calculation %d of %d.\n', calculation, totalCalculations))
-            if CalculationRestrictions == nil then
-                G = G + CreateResonantSpectra(H_m, H_f, T_in, T_out, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}}) * dZ[i]
-            else
-                G = G + CreateResonantSpectra(H_m, H_f, T_in, T_out, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}, {'restrictions1', CalculationRestrictions}}) * dZ[i]
-            end
-            calculation = calculation + 1
-        end
+    io.write(string.format('Running calculation %d of %d.\n', calculation, totalCalculations))
+    if CalculationRestrictions == nil then
+        G = G + CreateResonantSpectra(H_m, H_f, {Txy_1s_3d, Txz_1s_3d, Tyz_1s_3d, Tx2y2_1s_3d, Tz2_1s_3d}, {Tx_3p_1s, Ty_3p_1s, Tz_3p_1s}, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}}) * dZ[i]
+    else
+        G = G + CreateResonantSpectra(H_m, H_f, {Txy_1s_3d, Txz_1s_3d, Tyz_1s_3d, Tx2y2_1s_3d, Tz2_1s_3d}, {Tx_3p_1s, Ty_3p_1s, Tz_3p_1s}, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}, {'restrictions1', CalculationRestrictions}}) * dZ[i]
+    end
+    calculation = calculation + 1
+end
+
+Gtot = 0
+ishift = 0
+
+-- The number of operators in times the number of operators out.
+for i = 1, 5 * 3 do
+    Indices = {}
+    for i = 1, NE1 + 1 do
+        table.insert(Indices, i + ishift)
     end
+    Gtot = Gtot + Spectra.Element(G, Indices)
+    ishift = ishift + NE1 + 1
 end
 
-G.Print({{'file', '$BaseName.spec'}})
+Gtot.Print({{'file', '$BaseName.spec'}})
 
diff --git a/crispy/resources/modules/quanty/templates/3d_1s3p_Oh.lua b/crispy/resources/modules/quanty/templates/3d_1s3p_Oh.lua
@@ -551,22 +551,31 @@ NE2 = $NE2
 
 G = 0
 
-totalCalculations = 5 * 3 * #Psis_i
+totalCalculations = #Psis_i
 calculation = 1
 
 for i, Psi in ipairs(Psis_i) do
-    for j, T_in in ipairs({Txy_1s_3d, Txz_1s_3d, Tyz_1s_3d, Tx2y2_1s_3d, Tz2_1s_3d}) do
-        for k, T_out in ipairs({Tx_3p_1s, Ty_3p_1s, Tz_3p_1s}) do
-            io.write(string.format('Running calculation %d of %d.\n', calculation, totalCalculations))
-            if CalculationRestrictions == nil then
-                G = G + CreateResonantSpectra(H_m, H_f, T_in, T_out, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}}) * dZ[i]
-            else
-                G = G + CreateResonantSpectra(H_m, H_f, T_in, T_out, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}, {'restrictions1', CalculationRestrictions}}) * dZ[i]
-            end
-            calculation = calculation + 1
-        end
+    io.write(string.format('Running calculation %d of %d.\n', calculation, totalCalculations))
+    if CalculationRestrictions == nil then
+        G = G + CreateResonantSpectra(H_m, H_f, {Txy_1s_3d, Txz_1s_3d, Tyz_1s_3d, Tx2y2_1s_3d, Tz2_1s_3d}, {Tx_3p_1s, Ty_3p_1s, Tz_3p_1s}, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}}) * dZ[i]
+    else
+        G = G + CreateResonantSpectra(H_m, H_f, {Txy_1s_3d, Txz_1s_3d, Tyz_1s_3d, Tx2y2_1s_3d, Tz2_1s_3d}, {Tx_3p_1s, Ty_3p_1s, Tz_3p_1s}, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}, {'restrictions1', CalculationRestrictions}}) * dZ[i]
+    end
+    calculation = calculation + 1
+end
+
+Gtot = 0
+ishift = 0
+
+-- The number of operators in times the number of operators out.
+for i = 1, 5 * 3 do
+    Indices = {}
+    for i = 1, NE1 + 1 do
+        table.insert(Indices, i + ishift)
     end
+    Gtot = Gtot + Spectra.Element(G, Indices)
+    ishift = ishift + NE1 + 1
 end
 
-G.Print({{'file', '$BaseName.spec'}})
+Gtot.Print({{'file', '$BaseName.spec'}})
 
diff --git a/crispy/resources/modules/quanty/templates/3d_1s3p_Td.lua b/crispy/resources/modules/quanty/templates/3d_1s3p_Td.lua
@@ -432,22 +432,31 @@ NE2 = $NE2
 
 G = 0
 
-totalCalculations = 5 * 3 * #Psis_i
+totalCalculations = #Psis_i
 calculation = 1
 
 for i, Psi in ipairs(Psis_i) do
-    for j, T_in in ipairs({Txy_1s_3d, Txz_1s_3d, Tyz_1s_3d, Tx2y2_1s_3d, Tz2_1s_3d}) do
-        for k, T_out in ipairs({Tx_3p_1s, Ty_3p_1s, Tz_3p_1s}) do
-            io.write(string.format('Running calculation %d of %d.\n', calculation, totalCalculations))
-            if CalculationRestrictions == nil then
-                G = G + CreateResonantSpectra(H_m, H_f, T_in, T_out, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}}) * dZ[i]
-            else
-                G = G + CreateResonantSpectra(H_m, H_f, T_in, T_out, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}, {'restrictions1', CalculationRestrictions}}) * dZ[i]
-            end
-            calculation = calculation + 1
-        end
+    io.write(string.format('Running calculation %d of %d.\n', calculation, totalCalculations))
+    if CalculationRestrictions == nil then
+        G = G + CreateResonantSpectra(H_m, H_f, {Txy_1s_3d, Txz_1s_3d, Tyz_1s_3d, Tx2y2_1s_3d, Tz2_1s_3d}, {Tx_3p_1s, Ty_3p_1s, Tz_3p_1s}, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}}) * dZ[i]
+    else
+        G = G + CreateResonantSpectra(H_m, H_f, {Txy_1s_3d, Txz_1s_3d, Tyz_1s_3d, Tx2y2_1s_3d, Tz2_1s_3d}, {Tx_3p_1s, Ty_3p_1s, Tz_3p_1s}, Psi, {{'Emin1', Emin1}, {'Emax1', Emax1}, {'NE1', NE1}, {'Gamma1', Gamma1}, {'Emin2', Emin2}, {'Emax2', Emax2}, {'NE2', NE2}, {'Gamma2', Gamma2}, {'restrictions1', CalculationRestrictions}}) * dZ[i]
+    end
+    calculation = calculation + 1
+end
+
+Gtot = 0
+ishift = 0
+
+-- The number of operators in times the number of operators out.
+for i = 1, 5 * 3 do
+    Indices = {}
+    for i = 1, NE1 + 1 do
+        table.insert(Indices, i + ishift)
     end
+    Gtot = Gtot + Spectra.Element(G, Indices)
+    ishift = ishift + NE1 + 1
 end
 
-G.Print({{'file', '$BaseName.spec'}})
+Gtot.Print({{'file', '$BaseName.spec'}})