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https://github.com/pfloos/quack
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ppURPA
This commit is contained in:
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@ -1,5 +1,5 @@
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# RHF UHF KS MOM
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# RHF UHF KS MOM
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T F F F
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F T F F
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# MP2* MP3 MP2-F12
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# MP2* MP3 MP2-F12
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F F F
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F F F
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# CCD pCCD DCD CCSD CCSD(T)
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# CCD pCCD DCD CCSD CCSD(T)
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@ -13,9 +13,9 @@
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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F F F F F
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# G0W0* evGW* qsGW* ufG0W0 ufGW
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# G0W0* evGW* qsGW* ufG0W0 ufGW
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F F F F F
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T F F F F
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# G0T0 evGT qsGT
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# G0T0 evGT qsGT
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T F F
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F F F
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# MCMP2
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# MCMP2
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F
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F
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# * unrestricted version available
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# * unrestricted version available
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@ -1,11 +1,11 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
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256 0.0000001 T 5 2 1 F 0.0 F
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256 0.0000001 T 5 1 1 T 0.0 F
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# MP:
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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# CC: maxSCF thresh DIIS n_diis
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64 0.00001 T 5
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64 0.00001 T 5
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# spin: TDA singlet triplet spin_conserved spin_flip
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# spin: TDA singlet triplet spin_conserved spin_flip
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F T T T T
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T T T T T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
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# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
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256 0.00001 T 5 T 0.0 3 F
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256 0.00001 T 5 T 0.0 3 F
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# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg
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# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg
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@ -15,6 +15,6 @@
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# ACFDT: AC Kx XBS
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# ACFDT: AC Kx XBS
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F F T
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F F T
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# BSE: BSE dBSE dTDA evDyn
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# BSE: BSE dBSE dTDA evDyn
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F F T F
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T F F F
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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1000000 100000 10 0.3 10000 1234 T
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1000000 100000 10 0.3 10000 1234 T
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@ -23,6 +23,7 @@ subroutine print_excitation(method,ispin,nS,Omega)
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if(ispin == 4) spin_manifold = 'alpha-alpha'
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if(ispin == 4) spin_manifold = 'alpha-alpha'
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if(ispin == 5) spin_manifold = 'spin-conserved'
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if(ispin == 5) spin_manifold = 'spin-conserved'
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if(ispin == 6) spin_manifold = 'spin-flip'
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if(ispin == 6) spin_manifold = 'spin-flip'
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if(ispin == 7) spin_manifold = 'beta-beta'
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write(*,*)
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write(*,*)
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write(*,*)'-------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------'
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@ -41,11 +41,7 @@ subroutine unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
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eF = 0d0
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eF = 0d0
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!-----------------------------------------------
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if(ispin == 3) then
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! Build B matrix for spin-conserved transitions
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!-----------------------------------------------
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if(ispin == 1) then
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! abab block
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! abab block
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@ -67,11 +63,8 @@ subroutine unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
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end if
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end if
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!-----------------------------------------------
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! Build B matrix for spin-flip transitions
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!-----------------------------------------------
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if(ispin == 2) then
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if(ispin == 4) then
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! aaaa block
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! aaaa block
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@ -92,7 +85,7 @@ subroutine unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
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end do
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end do
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end if
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end if
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if (ispin == 3) then
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if (ispin == 7) then
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! bbbb block
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! bbbb block
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@ -37,11 +37,8 @@ subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
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eF = 0d0
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eF = 0d0
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!-----------------------------------------------
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! Build C matrix for spin-conserved transitions
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!-----------------------------------------------
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if(ispin == 1) then
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if(ispin == 3) then
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! abab block
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! abab block
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@ -62,11 +59,7 @@ subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
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end if
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end if
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!-----------------------------------------------
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if(ispin == 4) then
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! Build C matrix for spin-flip transitions
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!-----------------------------------------------
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if(ispin == 2) then
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! aaaa block
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! aaaa block
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@ -90,7 +83,7 @@ subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
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end if
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end if
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if (ispin == 3) then
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if (ispin == 7) then
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! bbbb block
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! bbbb block
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@ -38,11 +38,7 @@ subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nH
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eF = 0d0
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eF = 0d0
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!-----------------------------------------------
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if(ispin == 3) then
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! Build D matrix for spin-conserved transitions
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!-----------------------------------------------
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if(ispin == 1) then
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! abab block
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! abab block
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@ -63,12 +59,7 @@ subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nH
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end if
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end if
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if(ispin == 4) then
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!-----------------------------------------------
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! Build D matrix for spin-flip transitions
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!-----------------------------------------------
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if(ispin == 2) then
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! aaaa block
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! aaaa block
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@ -91,7 +82,7 @@ subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nH
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end do
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end do
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end if
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end if
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if (ispin == 3) then
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if (ispin == 7) then
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! bbbb block
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! bbbb block
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@ -51,14 +51,10 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
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Ec_ppURPA(:) = 0d0
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Ec_ppURPA(:) = 0d0
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EcAC(:) = 0d0
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EcAC(:) = 0d0
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! Spin-conserved manifold
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!alpha-beta block
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if(spin_conserved) then
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ispin = 1
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ispin = 1
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iblock = 1
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iblock = 3
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!Spin-conserved quantities
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nPab = nV(1)*nV(2)
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nPab = nV(1)*nV(2)
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nHab = nO(1)*nO(2)
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nHab = nO(1)*nO(2)
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@ -76,19 +72,13 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
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ERI_aabb,ERI_bbbb,Omega1sc,X1sc,Y1sc, &
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ERI_aabb,ERI_bbbb,Omega1sc,X1sc,Y1sc, &
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Omega2sc,X2sc,Y2sc,Ec_ppURPA(ispin))
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Omega2sc,X2sc,Y2sc,Ec_ppURPA(ispin))
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call print_excitation('pp-RPA (N+2)',5,nP_sc,Omega1sc)
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call print_excitation('pp-RPA (N+2)',iblock,nP_sc,Omega1sc)
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call print_excitation('pp-RPA (N-2)',5,nH_sc,Omega2sc)
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call print_excitation('pp-RPA (N-2)',iblock,nH_sc,Omega2sc)
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endif
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!alpha-alpha block
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! Spin-flip manifold
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if(spin_flip) then
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ispin = 2
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ispin = 2
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iblock = 2
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iblock = 4
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!Spin-flip quantities
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nPaa = nV(1)*(nV(1)-1)/2
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nPaa = nV(1)*(nV(1)-1)/2
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nPbb = nV(2)*(nV(2)-1)/2
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nPbb = nV(2)*(nV(2)-1)/2
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@ -108,9 +98,14 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
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ERI_aabb,ERI_bbbb,Omega1sf,X1sf,Y1sf, &
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ERI_aabb,ERI_bbbb,Omega1sf,X1sf,Y1sf, &
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Omega2sf,X2sf,Y2sf,Ec_ppURPA(ispin))
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Omega2sf,X2sf,Y2sf,Ec_ppURPA(ispin))
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call print_excitation('pp-RPA (N+2)',iblock,nP_sf,Omega1sf)
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call print_excitation('pp-RPA (N-2)',iblock,nH_sf,Omega2sf)
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deallocate(Omega1sf,X1sf,Y1sf,Omega2sf,X2sf,Y2sf)
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deallocate(Omega1sf,X1sf,Y1sf,Omega2sf,X2sf,Y2sf)
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iblock = 3
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!beta-beta block
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iblock = 7
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nP_sf = nPbb
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nP_sf = nPbb
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nH_sf = nHbb
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nH_sf = nHbb
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@ -123,10 +118,8 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
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ERI_aabb,ERI_bbbb,Omega1sf,X1sf,Y1sf,&
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ERI_aabb,ERI_bbbb,Omega1sf,X1sf,Y1sf,&
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Omega2sf,X2sf,Y2sf,Ec_ppURPA(ispin))
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Omega2sf,X2sf,Y2sf,Ec_ppURPA(ispin))
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call print_excitation('pp-RPA (N+2)',6,nP_sf,Omega1sf)
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call print_excitation('pp-RPA (N+2)',iblock,nP_sf,Omega1sf)
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call print_excitation('pp-RPA (N-2)',6,nH_sf,Omega2sf)
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call print_excitation('pp-RPA (N-2)',iblock,nH_sf,Omega2sf)
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endif
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write(*,*)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'
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@ -159,5 +152,4 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
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! end if
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! end if
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end subroutine ppURPA
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end subroutine ppURPA
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