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https://github.com/pfloos/quack
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fix bug
This commit is contained in:
parent
d473dd79fa
commit
fdaf483399
126
input/basis
126
input/basis
@ -1,78 +1,64 @@
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1 14
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1 6
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S 5
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S 9
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1 8104.0716 .000802
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1 9.046000E+03 7.000000E-04
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2 1216.0215 .006174
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2 1.357000E+03 5.389000E-03
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3 277.23428 .031233
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3 3.093000E+02 2.740600E-02
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4 76.904023 .115198
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4 8.773000E+01 1.032070E-01
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5 25.874419 .296951
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5 2.856000E+01 2.787230E-01
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S 2
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6 1.021000E+01 4.485400E-01
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1 9.346767 .447349
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7 3.838000E+00 2.782380E-01
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2 3.579794 .245003
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8 7.466000E-01 1.544000E-02
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9 2.248000E-01 -2.864000E-03
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S 9
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1 9.046000E+03 -1.530000E-04
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2 1.357000E+03 -1.208000E-03
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3 3.093000E+02 -5.992000E-03
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4 8.773000E+01 -2.454400E-02
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5 2.856000E+01 -6.745900E-02
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6 1.021000E+01 -1.580780E-01
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7 3.838000E+00 -1.218310E-01
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8 7.466000E-01 5.490030E-01
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9 2.248000E-01 5.788150E-01
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S 1
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S 1
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1 0.739610 1.
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1 2.248000E-01 1.000000E+00
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S 1
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1 0.222617 1.
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S 1
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1 0.067006 1.
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S 1
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1 0.0202000 1.0000000
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S 1
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1 0.0060800 1.0000000
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P 4
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P 4
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1 26.868987 .014478
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1 1.355000E+01 3.991900E-02
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2 5.991227 .091156
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2 2.917000E+00 2.171690E-01
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3 1.750842 .297420
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3 7.973000E-01 5.103190E-01
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4 0.560511 .493796
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4 2.185000E-01 4.622140E-01
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P 1
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P 1
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1 0.175948 1.
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1 2.185000E-01 1.000000E+00
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P 1
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1 0.055231 1.
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P 1
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1 0.0173000 1.0000000
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D 2
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1 1.750842 .224774
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2 0.560511 .659562
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D 2
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1 0.175948 .871355
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2 0.055231 .704217
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D 1
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D 1
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1 0.0173000 1.0000000
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1 8.170000E-01 1.0000000
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2 14
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2 6
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S 5
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S 9
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1 8104.0716 .000802
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1 9.046000E+03 7.000000E-04
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2 1216.0215 .006174
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2 1.357000E+03 5.389000E-03
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3 277.23428 .031233
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3 3.093000E+02 2.740600E-02
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4 76.904023 .115198
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4 8.773000E+01 1.032070E-01
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5 25.874419 .296951
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5 2.856000E+01 2.787230E-01
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S 2
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6 1.021000E+01 4.485400E-01
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1 9.346767 .447349
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7 3.838000E+00 2.782380E-01
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2 3.579794 .245003
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8 7.466000E-01 1.544000E-02
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9 2.248000E-01 -2.864000E-03
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S 9
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1 9.046000E+03 -1.530000E-04
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2 1.357000E+03 -1.208000E-03
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3 3.093000E+02 -5.992000E-03
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4 8.773000E+01 -2.454400E-02
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5 2.856000E+01 -6.745900E-02
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6 1.021000E+01 -1.580780E-01
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7 3.838000E+00 -1.218310E-01
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8 7.466000E-01 5.490030E-01
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9 2.248000E-01 5.788150E-01
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S 1
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S 1
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1 0.739610 1.
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1 2.248000E-01 1.000000E+00
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S 1
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1 0.222617 1.
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S 1
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1 0.067006 1.
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S 1
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1 0.0202000 1.0000000
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S 1
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1 0.0060800 1.0000000
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P 4
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P 4
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1 26.868987 .014478
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1 1.355000E+01 3.991900E-02
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2 5.991227 .091156
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2 2.917000E+00 2.171690E-01
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3 1.750842 .297420
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3 7.973000E-01 5.103190E-01
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4 0.560511 .493796
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4 2.185000E-01 4.622140E-01
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P 1
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P 1
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1 0.175948 1.
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1 2.185000E-01 1.000000E+00
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P 1
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1 0.055231 1.
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P 1
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1 0.0173000 1.0000000
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D 2
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1 1.750842 .224774
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2 0.560511 .659562
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D 2
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1 0.175948 .871355
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2 0.055231 .704217
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D 1
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D 1
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1 0.0173000 1.0000000
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1 8.170000E-01 1.0000000
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@ -9,7 +9,7 @@
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# CIS CID CISD
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# CIS CID CISD
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F F F
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F F F
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# RPA RPAx ppRPA
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# RPA RPAx ppRPA
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F T F
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F F F
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# G0F2 evGF2 G0F3 evGF3
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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F F F F
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# G0W0 evGW qsGW
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# G0W0 evGW qsGW
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@ -1,7 +1,5 @@
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# nAt nEla nElb nCore nRyd
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# nAt nEla nElb nCore nRyd
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2 7 7 0 0
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2 7 7 0 0
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# Znuc x y z
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# Znuc x y z
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N 0. 0. 0.
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N 0. 0. 2.0749193
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N 0. 0. -1.04008632
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N 0. 0. -1.04008632
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N 0. 0. +1.04008632
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N 0. 0. +1.04008632
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@ -1,4 +1,4 @@
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2
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2
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N 0.0000000000 0.0000000000 0.0000000000
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N 0.0000000000 0.0000000000 -0.5503900175
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N 0.0000000000 0.0000000000 1.0980000871
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N 0.0000000000 0.0000000000 0.5503900175
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@ -51,8 +51,8 @@ subroutine Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,O
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do kc=1,maxS
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do kc=1,maxS
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chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*OmRPA(kc)/OmRPA(kc)**2 + eta**2
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chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*OmRPA(kc)/(OmRPA(kc)**2 + eta**2)
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chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*OmRPA(kc)/OmRPA(kc)**2 + eta**2
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chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*OmRPA(kc)/(OmRPA(kc)**2 + eta**2)
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enddo
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enddo
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@ -27,7 +27,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O
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integer :: ia
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integer :: ia
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logical :: dTDA = .true.
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logical :: dTDA = .false.
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integer,parameter :: maxS = 10
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integer,parameter :: maxS = 10
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double precision :: gapGW
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double precision :: gapGW
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