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mirror of https://github.com/pfloos/quack synced 2025-04-02 06:51:37 +02:00

modify script to create new routines

This commit is contained in:
Pierre-Francois Loos 2025-03-31 22:34:59 +02:00
parent d1dd544b3e
commit 2a0172e703
17 changed files with 24 additions and 24 deletions

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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
end if
end subroutine GParquet
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)
enddo
enddo
end subroutine G_eh_Gamma_A
end subroutine
subroutine G_eh_Gamma_B(nOrb,nC,nO,nR,nS,eh_Phi,pp_Phi,eh_Gam_B)
@ -74,4 +74,4 @@ subroutine G_eh_Gamma_B(nOrb,nC,nO,nR,nS,eh_Phi,pp_Phi,eh_Gam_B)
enddo
enddo
end subroutine G_eh_Gamma_B
end subroutine

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@ -34,4 +34,4 @@ subroutine G_eh_Phi(nOrb,nC,nR,nS,eh_Om,eh_rho,eh_Phi)
enddo
enddo
end subroutine G_eh_Phi
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,&
Z(:) = 1d0/(1d0 - Z(:))
end subroutine G_Parquet_self_energy
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)
enddo
enddo
end subroutine G_pp_Phi
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
! !$OMP END DO
! !$OMP END PARALLEL
end subroutine G_eh_screened_integral
end subroutine
subroutine G_pp_screened_integral(nOrb,nC,nO,nR,nOO,nVV,ERI,eh_Phi,X1,Y1,rho1,X2,Y2,rho2)
@ -163,4 +163,4 @@ subroutine G_pp_screened_integral(nOrb,nC,nO,nR,nOO,nVV,ERI,eh_Phi,X1,Y1,rho1,X2
! !$OMP END DO
! !$OMP END PARALLEL
end subroutine G_pp_screened_integral
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
end if
end subroutine RParquet
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
enddo
enddo
end subroutine R_eh_singlet_Gamma_A
end subroutine
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)
@ -83,4 +83,4 @@ subroutine R_eh_singlet_Gamma_B(nOrb,nC,nO,nR,nS,eh_sing_Phi,eh_trip_Phi,pp_sing
enddo
enddo
end subroutine R_eh_singlet_Gamma_B
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)
enddo
enddo
end subroutine R_eh_singlet_Phi
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
enddo
enddo
end subroutine R_eh_triplet_Gamma_A
end subroutine
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)
@ -83,4 +83,4 @@ subroutine R_eh_triplet_Gamma_B(nOrb,nC,nO,nR,nS,eh_sing_Phi,eh_trip_Phi,pp_sing
enddo
enddo
end subroutine R_eh_triplet_Gamma_B
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)
enddo
enddo
end subroutine R_eh_triplet_Phi
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)
! end do
! end do
end subroutine R_irred_Parquet_self_energy
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
enddo
enddo
end subroutine R_pp_singlet_Phi
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
enddo
enddo
end subroutine R_pp_triplet_Phi
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
! !$OMP END DO
! !$OMP END PARALLEL
end subroutine R_eh_singlet_screened_integral
end subroutine
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)
@ -114,7 +114,7 @@ subroutine R_eh_triplet_screened_integral(nOrb,nC,nO,nR,nS,ERI,eh_sing_Phi,eh_tr
! !$OMP END DO
! !$OMP END PARALLEL
end subroutine R_eh_triplet_screened_integral
end subroutine
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)
@ -233,7 +233,7 @@ subroutine R_pp_singlet_screened_integral(nOrb,nC,nO,nR,nOO,nVV,ERI,eh_sing_Phi,
! !$OMP END DO
! !$OMP END PARALLEL
end subroutine R_pp_singlet_screened_integral
end subroutine
@ -346,4 +346,4 @@ subroutine R_pp_triplet_screened_integral(nOrb,nC,nO,nR,nOO,nVV,ERI,eh_sing_Phi,
! !$OMP END DO
! !$OMP END PARALLEL
end subroutine R_pp_triplet_screened_integral
end subroutine

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@ -34,7 +34,7 @@ echo "function ${NAME}() result(${RES})
! Initalization
end function ${NAME}" > ${NAME}.f90
end function " > ${NAME}.f90
fi

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@ -34,7 +34,7 @@ echo "subroutine ${NAME}()
! Initalization
end subroutine ${NAME}" > ${NAME}.f90
end subroutine" > ${NAME}.f90
fi