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https://github.com/pfloos/quack
synced 2025-04-02 06:51:37 +02:00
modify script to create new routines
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@ -532,4 +532,4 @@ subroutine GParquet(ENuc,max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS
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end if
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end subroutine GParquet
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end subroutine
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@ -35,7 +35,7 @@ subroutine G_eh_Gamma_A(nOrb,nC,nO,nR,nS,eh_Phi,pp_Phi,eh_Gam_A)
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enddo
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enddo
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end subroutine G_eh_Gamma_A
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end subroutine
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subroutine G_eh_Gamma_B(nOrb,nC,nO,nR,nS,eh_Phi,pp_Phi,eh_Gam_B)
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@ -74,4 +74,4 @@ subroutine G_eh_Gamma_B(nOrb,nC,nO,nR,nS,eh_Phi,pp_Phi,eh_Gam_B)
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enddo
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enddo
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end subroutine G_eh_Gamma_B
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end subroutine
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@ -34,4 +34,4 @@ subroutine G_eh_Phi(nOrb,nC,nR,nS,eh_Om,eh_rho,eh_Phi)
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enddo
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enddo
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end subroutine G_eh_Phi
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end subroutine
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@ -310,4 +310,4 @@ subroutine G_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eQP,ERI,&
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Z(:) = 1d0/(1d0 - Z(:))
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end subroutine G_Parquet_self_energy
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end subroutine
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@ -40,4 +40,4 @@ subroutine G_pp_Phi(nOrb,nC,nR,nOO,nVV,ee_Om,ee_rho,hh_Om,hh_rho,pp_Phi)
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enddo
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enddo
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end subroutine G_pp_Phi
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end subroutine
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@ -54,7 +54,7 @@ subroutine G_eh_screened_integral(nOrb,nC,nO,nR,nS,ERI,eh_Phi,pp_Phi,XpY,XmY,rho
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! !$OMP END DO
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! !$OMP END PARALLEL
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end subroutine G_eh_screened_integral
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end subroutine
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subroutine G_pp_screened_integral(nOrb,nC,nO,nR,nOO,nVV,ERI,eh_Phi,X1,Y1,rho1,X2,Y2,rho2)
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@ -163,4 +163,4 @@ subroutine G_pp_screened_integral(nOrb,nC,nO,nR,nOO,nVV,ERI,eh_Phi,X1,Y1,rho1,X2
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! !$OMP END DO
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! !$OMP END PARALLEL
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end subroutine G_pp_screened_integral
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end subroutine
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@ -685,4 +685,4 @@ subroutine RParquet(ENuc,max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS
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end if
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end subroutine RParquet
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end subroutine
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@ -39,7 +39,7 @@ subroutine R_eh_singlet_Gamma_A(nOrb,nC,nO,nR,nS,eh_sing_Phi,eh_trip_Phi,pp_sing
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enddo
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enddo
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end subroutine R_eh_singlet_Gamma_A
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end subroutine
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subroutine R_eh_singlet_Gamma_B(nOrb,nC,nO,nR,nS,eh_sing_Phi,eh_trip_Phi,pp_sing_Phi,pp_trip_Phi,eh_sing_Gam_B)
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@ -83,4 +83,4 @@ subroutine R_eh_singlet_Gamma_B(nOrb,nC,nO,nR,nS,eh_sing_Phi,eh_trip_Phi,pp_sing
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enddo
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enddo
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end subroutine R_eh_singlet_Gamma_B
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end subroutine
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@ -35,4 +35,4 @@ subroutine R_eh_singlet_Phi(nOrb,nC,nR,nS,eh_sing_Om,eh_sing_rho,eh_sing_Phi)
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enddo
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enddo
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end subroutine R_eh_singlet_Phi
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end subroutine
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@ -40,7 +40,7 @@ subroutine R_eh_triplet_Gamma_A(nOrb,nC,nO,nR,nS,eh_sing_Phi,eh_trip_Phi,pp_sing
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enddo
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enddo
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end subroutine R_eh_triplet_Gamma_A
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end subroutine
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subroutine R_eh_triplet_Gamma_B(nOrb,nC,nO,nR,nS,eh_sing_Phi,eh_trip_Phi,pp_sing_Phi,pp_trip_Phi,eh_trip_Gam_B)
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@ -83,4 +83,4 @@ subroutine R_eh_triplet_Gamma_B(nOrb,nC,nO,nR,nS,eh_sing_Phi,eh_trip_Phi,pp_sing
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enddo
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enddo
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end subroutine R_eh_triplet_Gamma_B
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end subroutine
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@ -35,4 +35,4 @@ subroutine R_eh_triplet_Phi(nOrb,nC,nR,nS,eh_trip_Om,eh_trip_rho,eh_trip_Phi)
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enddo
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enddo
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end subroutine R_eh_triplet_Phi
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end subroutine
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@ -91,4 +91,4 @@ subroutine R_irred_Parquet_self_energy(nOrb,nC,nO,nV,nR,e,EcGM,SigC,Z)
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! end do
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! end do
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end subroutine R_irred_Parquet_self_energy
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end subroutine
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@ -41,4 +41,4 @@ subroutine R_pp_singlet_Phi(nOrb,nC,nR,nOO,nVV,ee_sing_Om,ee_sing_rho,hh_sing_Om
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enddo
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enddo
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end subroutine R_pp_singlet_Phi
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end subroutine
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@ -41,4 +41,4 @@ subroutine R_pp_triplet_Phi(nOrb,nC,nR,nOO,nVV,ee_trip_Om,ee_trip_rho,hh_trip_Om
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enddo
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enddo
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end subroutine R_pp_triplet_Phi
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end subroutine
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@ -55,7 +55,7 @@ subroutine R_eh_singlet_screened_integral(nOrb,nC,nO,nR,nS,ERI,eh_sing_Phi,eh_tr
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! !$OMP END DO
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! !$OMP END PARALLEL
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end subroutine R_eh_singlet_screened_integral
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end subroutine
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subroutine R_eh_triplet_screened_integral(nOrb,nC,nO,nR,nS,ERI,eh_sing_Phi,eh_trip_Phi,pp_sing_Phi,pp_trip_Phi,XpY,XmY,rho)
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@ -114,7 +114,7 @@ subroutine R_eh_triplet_screened_integral(nOrb,nC,nO,nR,nS,ERI,eh_sing_Phi,eh_tr
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! !$OMP END DO
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! !$OMP END PARALLEL
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end subroutine R_eh_triplet_screened_integral
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end subroutine
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subroutine R_pp_singlet_screened_integral(nOrb,nC,nO,nR,nOO,nVV,ERI,eh_sing_Phi,eh_trip_Phi,X1,Y1,rho1,X2,Y2,rho2)
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@ -233,7 +233,7 @@ subroutine R_pp_singlet_screened_integral(nOrb,nC,nO,nR,nOO,nVV,ERI,eh_sing_Phi,
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! !$OMP END DO
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! !$OMP END PARALLEL
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end subroutine R_pp_singlet_screened_integral
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end subroutine
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@ -346,4 +346,4 @@ subroutine R_pp_triplet_screened_integral(nOrb,nC,nO,nR,nOO,nVV,ERI,eh_sing_Phi,
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! !$OMP END DO
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! !$OMP END PARALLEL
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end subroutine R_pp_triplet_screened_integral
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end subroutine
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@ -34,7 +34,7 @@ echo "function ${NAME}() result(${RES})
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! Initalization
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end function ${NAME}" > ${NAME}.f90
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end function " > ${NAME}.f90
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fi
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@ -34,7 +34,7 @@ echo "subroutine ${NAME}()
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! Initalization
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end subroutine ${NAME}" > ${NAME}.f90
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end subroutine" > ${NAME}.f90
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fi
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