mirror of
https://github.com/pfloos/quack
synced 2024-08-26 06:01:45 +02:00
spin flip
This commit is contained in:
parent
ff58cd17c6
commit
a611ee7442
@ -7,13 +7,13 @@
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# drCCD rCCD lCCD pCCD
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F F F F
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# CIS CID CISD
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F F F
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T F F
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# RPA RPAx ppRPA
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F F F
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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# G0W0 evGW qsGW
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T F F
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F F F
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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@ -5,7 +5,7 @@
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# CC: maxSCF thresh DIIS n_diis
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64 0.0000001 T 5
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# spin: singlet triplet spin_conserved spin_flip TDA
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T T T T T
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T T T T F
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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256 0.00001 T 5 T 0.0 3
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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@ -586,7 +586,15 @@ program QuAcK
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if(doCIS) then
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call cpu_time(start_CIS)
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if(unrestricted) then
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call UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,eHF)
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else
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call CIS(singlet,triplet,nBas,nC,nO,nV,nR,nS,ERI_MO,eHF)
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end if
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call cpu_time(end_CIS)
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t_CIS = end_CIS - start_CIS
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@ -636,12 +644,12 @@ program QuAcK
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call cpu_time(start_RPA)
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if(unrestricted) then
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call UdRPA(doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
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call UdRPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
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ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,eHF)
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else
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call dRPA(doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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call dRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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end if
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call cpu_time(end_RPA)
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@ -661,12 +669,12 @@ program QuAcK
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call cpu_time(start_RPAx)
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if(unrestricted) then
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call URPAx(doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
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call URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
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ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,eHF)
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else
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call RPAx(doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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call RPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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end if
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call cpu_time(end_RPAx)
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@ -1,4 +1,4 @@
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subroutine RPAx(doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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subroutine RPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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! Perform random phase approximation calculation with exchange (aka TDHF)
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@ -8,6 +8,7 @@ subroutine RPAx(doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,
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! Input variables
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logical,intent(in) :: TDA
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logical,intent(in) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: singlet
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@ -58,7 +59,7 @@ subroutine RPAx(doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,
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ispin = 1
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call linear_response(ispin,.false.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Omega(:,ispin),rho, &
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call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Omega(:,ispin),rho, &
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EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('RPAx@HF ',ispin,nS,Omega(:,ispin))
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call print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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@ -71,7 +72,7 @@ subroutine RPAx(doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,
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ispin = 2
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call linear_response(ispin,.false.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,rho,Omega(:,ispin), &
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call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,rho,Omega(:,ispin), &
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EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('RPAx@HF ',ispin,nS,Omega(:,ispin))
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call print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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@ -103,7 +104,7 @@ subroutine RPAx(doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,
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write(*,*) '-------------------------------------------------------'
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write(*,*)
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call ACFDT(exchange_kernel,.false.,.false.,.false.,.false.,.false.,singlet,triplet,eta, &
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call ACFDT(exchange_kernel,.false.,.false.,.false.,TDA,.false.,singlet,triplet,eta, &
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nBas,nC,nO,nV,nR,nS,ERI,eHF,eHF,EcAC)
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write(*,*)
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@ -64,7 +64,7 @@ subroutine UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,E
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allocate(A_sc(nS_sc,nS_sc),Omega_sc(nS_sc))
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call unrestricted_linear_response_A_matrix(ispin,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eHF, &
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call unrestricted_linear_response_A_matrix(ispin,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,lambda,eHF, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,A_sc)
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if(dump_matrix) then
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@ -102,7 +102,7 @@ subroutine UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,E
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allocate(A_sf(nS_sf,nS_sf),Omega_sf(nS_sf))
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call unrestricted_linear_response_A_matrix(ispin,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sf,nS_sf,lambda,eHF, &
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call unrestricted_linear_response_A_matrix(ispin,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sf,lambda,eHF, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,A_sf)
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if(dump_matrix) then
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@ -1,4 +1,4 @@
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subroutine URPAx(doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
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subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,e)
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! Perform random phase approximation calculation with exchange (aka TDHF) in the unrestricted formalism
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@ -9,7 +9,7 @@ subroutine URPAx(doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC,nO
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! Input variables
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double precision,intent(in) :: eta
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logical,intent(in) :: TDA
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logical,intent(in) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: spin_conserved
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@ -20,6 +20,7 @@ subroutine URPAx(doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC,nO
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nS(nspin)
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double precision,intent(in) :: eta
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EUHF
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double precision,intent(in) :: e(nBas,nspin)
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@ -73,7 +74,7 @@ subroutine URPAx(doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC,nO
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allocate(Omega_sc(nS_sc),XpY_sc(nS_sc,nS_sc),XmY_sc(nS_sc,nS_sc))
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call unrestricted_linear_response(ispin,.false.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,e, &
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call unrestricted_linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,e, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,Omega_sc,rho_sc,EcRPAx(ispin),Omega_sc,XpY_sc,XmY_sc)
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call print_excitation('URPAx ',5,nS_sc,Omega_sc)
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! call print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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@ -96,7 +97,7 @@ subroutine URPAx(doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC,nO
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allocate(Omega_sf(nS_sf),XpY_sf(nS_sf,nS_sf),XmY_sf(nS_sf,nS_sf))
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call unrestricted_linear_response(ispin,.false.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sf,nS_sf,1d0,e, &
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call unrestricted_linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sf,nS_sf,1d0,e, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,Omega_sf,rho_sf,EcRPAx(ispin),Omega_sf,XpY_sf,XmY_sf)
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call print_excitation('URPAx ',6,nS_sf,Omega_sf)
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! call print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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@ -1,4 +1,4 @@
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subroutine UdRPA(doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
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subroutine UdRPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,e)
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! Perform random phase approximation calculation with exchange (aka TDHF) in the unrestricted formalism
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@ -9,7 +9,7 @@ subroutine UdRPA(doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC,nO
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! Input variables
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double precision,intent(in) :: eta
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logical,intent(in) :: TDA
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logical,intent(in) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: spin_conserved
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@ -20,6 +20,7 @@ subroutine UdRPA(doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC,nO
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nS(nspin)
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double precision,intent(in) :: eta
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EUHF
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double precision,intent(in) :: e(nBas,nspin)
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@ -73,7 +74,7 @@ subroutine UdRPA(doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC,nO
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allocate(Omega_sc(nS_sc),XpY_sc(nS_sc,nS_sc),XmY_sc(nS_sc,nS_sc))
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call unrestricted_linear_response(ispin,.true.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,e, &
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call unrestricted_linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,e, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,Omega_sc,rho_sc,EcRPA(ispin),Omega_sc,XpY_sc,XmY_sc)
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call print_excitation('URPA ',5,nS_sc,Omega_sc)
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! call print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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@ -95,7 +96,7 @@ subroutine UdRPA(doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC,nO
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allocate(Omega_sf(nS_sf),XpY_sf(nS_sf,nS_sf),XmY_sf(nS_sf,nS_sf))
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call unrestricted_linear_response(ispin,.true.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sf,nS_sf,1d0,e, &
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call unrestricted_linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sf,nS_sf,1d0,e, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,Omega_sf,rho_sf,EcRPA(ispin),Omega_sf,XpY_sf,XmY_sf)
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call print_excitation('URPA ',6,nS_sf,Omega_sf)
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! call print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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@ -1,5 +1,4 @@
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subroutine dRPA(doACFDT,exchange_kernel,singlet,triplet,eta, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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subroutine dRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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! Perform a direct random phase approximation calculation
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@ -9,6 +8,7 @@ subroutine dRPA(doACFDT,exchange_kernel,singlet,triplet,eta, &
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! Input variables
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logical,intent(in) :: TDA
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logical,intent(in) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: singlet
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@ -59,7 +59,7 @@ subroutine dRPA(doACFDT,exchange_kernel,singlet,triplet,eta, &
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ispin = 1
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call linear_response(ispin,.true.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,rho,Omega(:,ispin), &
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call linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,rho,Omega(:,ispin), &
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EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('RPA@HF ',ispin,nS,Omega(:,ispin))
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call print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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@ -72,7 +72,7 @@ subroutine dRPA(doACFDT,exchange_kernel,singlet,triplet,eta, &
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ispin = 2
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call linear_response(ispin,.true.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,rho,Omega(:,ispin), &
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call linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,rho,Omega(:,ispin), &
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EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('RPA@HF ',ispin,nS,Omega(:,ispin))
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call print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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@ -105,7 +105,7 @@ subroutine dRPA(doACFDT,exchange_kernel,singlet,triplet,eta, &
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write(*,*) '------------------------------------------------------'
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write(*,*)
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call ACFDT(exchange_kernel,.false.,.true.,.false.,.false.,.false.,singlet,triplet,eta, &
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call ACFDT(exchange_kernel,.false.,.true.,.false.,TDA,.false.,singlet,triplet,eta, &
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nBas,nC,nO,nV,nR,nS,ERI,eHF,eHF,EcAC)
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if(exchange_kernel) then
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@ -162,7 +162,7 @@ subroutine unrestricted_linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nSa
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jb = jb + 1
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A_lr(nSa+ia,nSa+jb) = (e(a,1) - e(i,2))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
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- (1d0 - delta_dRPA)*lambda*ERI_abab(b,i,a,j)
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- (1d0 - delta_dRPA)*lambda*ERI_abab(b,j,i,a)
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end do
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end do
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