mirror of
https://github.com/pfloos/quack
synced 2024-08-31 08:33:43 +02:00
RPA module
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d91f343713
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@ -1,5 +1,5 @@
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# RHF UHF RMOM UMOM KS
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F F F F F
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F T F F F
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# MP2* MP3
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F F
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# CCD pCCD DCD CCSD CCSD(T)
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@ -7,9 +7,9 @@
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# drCCD rCCD crCCD lCCD
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F F F F
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# CIS* CIS(D) CID CISD FCI
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T F F F F
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F F F F F
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# phRPA* phRPAx* crRPA ppRPA
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F F F F
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T T T T
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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@ -50,18 +50,12 @@ subroutine CI(doCIS,doCIS_D,doCID,doCISD,doFCI,unrestricted,singlet,triplet,spin
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if(doCIS) then
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call cpu_time(start_CI)
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if(unrestricted) then
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call UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb, &
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ERI_bbbb,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
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else
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else
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call CIS(singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,epsHF)
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end if
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call cpu_time(end_CI)
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t_CI = end_CI - start_CI
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@ -217,8 +217,8 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
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end if
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call UGW_ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip,eta, &
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nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGW,EcAC)
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call UGW_phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip,eta, &
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nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGW,EcAC)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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@ -1,5 +1,5 @@
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subroutine UACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin_flip,eta, &
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nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eW,e,EcAC)
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subroutine UGW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin_flip,eta, &
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nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eW,e,EcAC)
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! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem
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@ -93,7 +93,7 @@ subroutine UACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin_f
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allocate(OmRPA(nS_sc),XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin))
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call phULR(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,eW, &
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call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,eW, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
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@ -120,17 +120,17 @@ subroutine UACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin_f
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if(doXBS) then
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call phULR(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, &
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call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
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end if
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call phULR(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,e, &
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call phULR(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,e, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcAC(ispin),Om_sc,XpY_sc,XmY_sc)
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call UACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sc,XmY_sc,Ec(iAC,ispin))
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call phUACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sc,XmY_sc,Ec(iAC,ispin))
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write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
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@ -174,17 +174,17 @@ subroutine UACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin_f
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if(doXBS) then
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call phULR(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, &
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call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
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end if
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call phULR(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sc,lambda,e, &
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call phULR(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sc,lambda,e, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcAC(ispin),Om_sf,XpY_sf,XmY_sf)
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call UACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sf,XmY_sf,Ec(iAC,ispin))
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call phUACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sf,XmY_sf,Ec(iAC,ispin))
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write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
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@ -262,8 +262,8 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
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end if
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call UGW_ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip, &
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eta,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eGW,eGW,EcAC)
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call UGW_phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip, &
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eta,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eGW,eGW,EcAC)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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@ -401,8 +401,8 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
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end if
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call UGW_ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip, &
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eta,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eGW,eGW,EcAC)
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call UGW_phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip, &
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eta,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eGW,eGW,EcAC)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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@ -1,4 +1,4 @@
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subroutine phULR(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,e, &
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subroutine phULR(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,e, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,Om,XpY,XmY)
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! Compute linear response for unrestricted formalism
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@ -12,7 +12,6 @@ subroutine phULR(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambd
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logical,intent(in) :: dRPA
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logical,intent(in) :: TDA
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logical,intent(in) :: BSE
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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@ -58,7 +57,7 @@ subroutine phULR(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambd
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call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
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if(BSE) &
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call unrestricted_Bethe_Salpeter_A_matrix(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,e, &
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call unrestricted_Bethe_Salpeter_A_matrix(ispin,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,e, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,Aph)
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! Tamm-Dancoff approximation
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@ -76,7 +75,7 @@ subroutine phULR(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambd
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call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
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if(BSE) &
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call unrestricted_Bethe_Salpeter_B_matrix(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda, &
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call unrestricted_Bethe_Salpeter_B_matrix(ispin,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,Bph)
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! Build A + B and A - B matrices
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@ -9,9 +9,9 @@ program QuAcK
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logical :: doKS
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logical :: doMP,doMP2,doMP3
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logical :: doCC,doCCD,dopCCD,doDCD,doCCSD,doCCSDT
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logical :: do_drCCD,do_rCCD,do_crCCD,do_lCCD
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logical :: dodrCCD,dorCCD,docrCCD,dolCCD
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logical :: doCI,doCIS,doCIS_D,doCID,doCISD,doFCI
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logical :: dophRPA,dophRPAx,docrRPA,doppRPA
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logical :: doRPA,dophRPA,dophRPAx,docrRPA,doppRPA
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logical :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
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logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
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logical :: doG0T0pp,doevGTpp,doqsGTpp
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@ -122,7 +122,7 @@ program QuAcK
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call read_methods(doRHF,doUHF,doRMOM,doUMOM,doKS, &
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doMP2,doMP3, &
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doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
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dodrCCD,dorCCD,docrCCD,dolCCD, &
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doCIS,doCIS_D,doCID,doCISD,doFCI, &
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dophRPA,dophRPAx,docrRPA,doppRPA, &
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doG0F2,doevGF2,doqsGF2, &
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@ -165,9 +165,6 @@ program QuAcK
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call read_geometry(nNuc,ZNuc,rNuc,ENuc)
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! allocate(CenterShell(maxShell,ncart),TotAngMomShell(maxShell),KShell(maxShell),DShell(maxShell,maxK), &
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! ExpShell(maxShell,maxK),max_ang_mom(nNuc),min_exponent(nNuc,maxL+1),max_exponent(nNuc))
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!------------------------------------------------------------------------
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! Read basis set information from PySCF
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!------------------------------------------------------------------------
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@ -181,7 +178,7 @@ program QuAcK
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! Memory allocation for one- and two-electron integrals
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allocate(cHF(nBas,nBas,nspin),epsHF(nBas,nspin),PHF(nBas,nBas,nspin),S(nBas,nBas),T(nBas,nBas), &
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allocate(cHF(nBas,nBas,nspin),epsHF(nBas,nspin),PHF(nBas,nBas,nspin),S(nBas,nBas),T(nBas,nBas), &
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V(nBas,nBas),Hc(nBas,nBas),X(nBas,nBas),ERI_AO(nBas,nBas,nBas,nBas),dipole_int_AO(nBas,nBas,ncart), &
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dipole_int_MO(nBas,nBas,ncart),F_AO(nBas,nBas))
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@ -194,10 +191,10 @@ program QuAcK
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call wall_time(end_int)
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t_int = end_int - start_int
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write(*,*)
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for reading integrals = ',t_int,' seconds'
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write(*,*)
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t_int = end_int - start_int
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write(*,*)
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for reading integrals = ',t_int,' seconds'
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write(*,*)
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! Compute orthogonalization matrix
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@ -337,17 +334,11 @@ program QuAcK
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if(dostab) then
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call cpu_time(start_stab)
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if(unrestricted) then
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call UHF_stability(nBas,nC,nO,nV,nR,nS,epsHF,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb)
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else
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call RHF_stability(nBas,nC,nO,nV,nR,nS,epsHF,ERI_MO)
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end if
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call cpu_time(end_stab)
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t_stab = end_stab - start_stab
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@ -378,12 +369,13 @@ program QuAcK
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! Coupled-cluster module
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!------------------------------------------------------------------------
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doCC = doCCD .or. dopCCD .or. doDCD .or. doCCSD .or. doCCSDT
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doCC = doCCD .or. dopCCD .or. doDCD .or. doCCSD .or. doCCSDT .or. &
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dodrCCD .or. dorCCD .or. docrCCD .or. dolCCD
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if(doCC) then
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call cpu_time(start_CC)
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call CC(doCCD,dopCCD,doDCD,doCCSD,doCCSDT,do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
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call CC(doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,dolCCD, &
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maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
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call cpu_time(end_CC)
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@ -402,7 +394,7 @@ program QuAcK
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if(doCI) then
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call cpu_time(start_CI)
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call CI(doCIS,doCIS_D,doCID,doCISD,doFCI,unrestricted,singlet,triplet,spin_conserved,spin_flip, &
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call CI(doCIS,doCIS_D,doCID,doCISD,doFCI,unrestricted,singlet,triplet,spin_conserved,spin_flip, &
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nBas,nC,nO,nV,nR,nS,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_MO,dipole_int_aa,dipole_int_bb, &
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epsHF,EHF,cHF,S,F_MO)
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call cpu_time(end_CI)
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@ -414,22 +406,18 @@ program QuAcK
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end if
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!------------------------------------------------------------------------
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! Compute (direct) RPA excitations
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! Random-phase approximation module
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!------------------------------------------------------------------------
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if(dophRPA) then
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doRPA = dophRPA .or. dophRPAx .or. docrRPA .or. doppRPA
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if(doRPA) then
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call cpu_time(start_RPA)
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if(unrestricted) then
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call URPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EHF, &
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ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
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else
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call phRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF)
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end if
|
||||
call RPA(dophRPA,dophRPAx,docrRPA,doppRPA,unrestricted, &
|
||||
TDA,doACFDT,exchange_kernel,singlet,triplet,spin_conserved,spin_flip, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
|
||||
dipole_int_MO,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
|
||||
call cpu_time(end_RPA)
|
||||
|
||||
t_RPA = end_RPA - start_RPA
|
||||
@ -438,73 +426,6 @@ program QuAcK
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute RPAx (RPA with exchange) excitations
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(dophRPAx) then
|
||||
|
||||
call cpu_time(start_RPA)
|
||||
if(unrestricted) then
|
||||
|
||||
call URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EHF, &
|
||||
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
|
||||
|
||||
else
|
||||
|
||||
call phRPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF)
|
||||
|
||||
end if
|
||||
call cpu_time(end_RPA)
|
||||
|
||||
t_RPA = end_RPA - start_RPA
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RPAx = ',t_RPA,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute crRPA excitations
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(docrRPA) then
|
||||
|
||||
call cpu_time(start_RPA)
|
||||
call crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF)
|
||||
call cpu_time(end_RPA)
|
||||
|
||||
t_RPA = end_RPA - start_RPA
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for pp-RPA = ',t_RPA,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute ppRPA excitations
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doppRPA) then
|
||||
|
||||
call cpu_time(start_RPA)
|
||||
|
||||
if(unrestricted) then
|
||||
|
||||
call ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EHF,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,epsHF)
|
||||
|
||||
else
|
||||
|
||||
call ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF)
|
||||
|
||||
end if
|
||||
|
||||
call cpu_time(end_RPA)
|
||||
|
||||
t_RPA = end_RPA - start_RPA
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for pp-RPA = ',t_RPA,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute G0F2 electronic binding energies
|
||||
!------------------------------------------------------------------------
|
||||
|
131
src/RPA/RPA.f90
Normal file
131
src/RPA/RPA.f90
Normal file
@ -0,0 +1,131 @@
|
||||
subroutine RPA(dophRPA,dophRPAx,docrRPA,doppRPA,unrestricted, &
|
||||
TDA,doACFDT,exchange_kernel,singlet,triplet,spin_conserved,spin_flip, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb, &
|
||||
dipole_int,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
|
||||
|
||||
! Random-phase approximation module
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical :: dophRPA
|
||||
logical :: dophRPAx
|
||||
logical :: docrRPA
|
||||
logical :: doppRPA
|
||||
logical :: unrestricted
|
||||
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: doACFDT
|
||||
logical,intent(in) :: exchange_kernel
|
||||
logical,intent(in) :: singlet
|
||||
logical,intent(in) :: triplet
|
||||
logical,intent(in) :: spin_conserved
|
||||
logical,intent(in) :: spin_flip
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC(nspin)
|
||||
integer,intent(in) :: nO(nspin)
|
||||
integer,intent(in) :: nV(nspin)
|
||||
integer,intent(in) :: nR(nspin)
|
||||
integer,intent(in) :: nS(nspin)
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: EHF
|
||||
double precision,intent(in) :: epsHF(nBas,nspin)
|
||||
double precision,intent(in) :: cHF(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: start_RPA ,end_RPA ,t_RPA
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute (direct) RPA excitations
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(dophRPA) then
|
||||
|
||||
call cpu_time(start_RPA)
|
||||
if(unrestricted) then
|
||||
call phURPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ENuc,EHF, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
|
||||
else
|
||||
call phRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
|
||||
end if
|
||||
call cpu_time(end_RPA)
|
||||
|
||||
t_RPA = end_RPA - start_RPA
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RPA = ',t_RPA,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute RPAx (RPA with exchange) excitations
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(dophRPAx) then
|
||||
|
||||
call cpu_time(start_RPA)
|
||||
if(unrestricted) then
|
||||
call phURPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ENuc,EHF, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
|
||||
else
|
||||
call phRPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
|
||||
end if
|
||||
call cpu_time(end_RPA)
|
||||
|
||||
t_RPA = end_RPA - start_RPA
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RPAx = ',t_RPA,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute crRPA excitations
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(docrRPA) then
|
||||
|
||||
call cpu_time(start_RPA)
|
||||
if(unrestricted) then
|
||||
write(*,*) 'Unrestricted version of crRPA not yet implemented! Sorry.'
|
||||
else
|
||||
call crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
|
||||
end if
|
||||
call cpu_time(end_RPA)
|
||||
|
||||
t_RPA = end_RPA - start_RPA
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for pp-RPA = ',t_RPA,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute ppRPA excitations
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doppRPA) then
|
||||
|
||||
call cpu_time(start_RPA)
|
||||
if(unrestricted) then
|
||||
call ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EHF,ERI_aaaa,ERI_aabb,ERI_bbbb,epsHF)
|
||||
else
|
||||
call ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,EHF,ERI,dipole_int,epsHF)
|
||||
end if
|
||||
call cpu_time(end_RPA)
|
||||
|
||||
t_RPA = end_RPA - start_RPA
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for pp-RPA = ',t_RPA,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
end subroutine
|
@ -1,5 +1,5 @@
|
||||
subroutine UGW_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin_flip,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eW,e,EcAC)
|
||||
subroutine phUACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin_flip, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eW,e,EcAC)
|
||||
|
||||
! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem
|
||||
|
||||
@ -18,7 +18,6 @@ subroutine UGW_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spi
|
||||
logical,intent(in) :: spin_conserved
|
||||
logical,intent(in) :: spin_flip
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC(nspin)
|
||||
integer,intent(in) :: nO(nspin)
|
||||
@ -93,7 +92,7 @@ subroutine UGW_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spi
|
||||
|
||||
allocate(OmRPA(nS_sc),XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin))
|
||||
|
||||
call phULR(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,eW, &
|
||||
call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,eW, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
|
||||
|
||||
@ -120,17 +119,17 @@ subroutine UGW_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spi
|
||||
|
||||
if(doXBS) then
|
||||
|
||||
call phULR(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, &
|
||||
call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
|
||||
|
||||
end if
|
||||
|
||||
call phULR(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,e, &
|
||||
call phULR(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,e, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcAC(ispin),Om_sc,XpY_sc,XmY_sc)
|
||||
|
||||
call UACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sc,XmY_sc,Ec(iAC,ispin))
|
||||
call phUACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sc,XmY_sc,Ec(iAC,ispin))
|
||||
|
||||
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
|
||||
|
||||
@ -174,17 +173,17 @@ subroutine UGW_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spi
|
||||
|
||||
if(doXBS) then
|
||||
|
||||
call phULR(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, &
|
||||
call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
|
||||
|
||||
end if
|
||||
|
||||
call phULR(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sc,lambda,e, &
|
||||
call phULR(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sc,lambda,e, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcAC(ispin),Om_sf,XpY_sf,XmY_sf)
|
||||
|
||||
call UACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sf,XmY_sf,Ec(iAC,ispin))
|
||||
call phUACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sf,XmY_sf,Ec(iAC,ispin))
|
||||
|
||||
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
|
||||
|
@ -1,5 +1,5 @@
|
||||
subroutine UACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,XmY,EcAC)
|
||||
subroutine phUACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,XmY,EcAC)
|
||||
|
||||
! Compute the correlation energy via the adiabatic connection formula
|
||||
|
@ -1,5 +1,5 @@
|
||||
subroutine URPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,e,c,S)
|
||||
subroutine phURPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,e,c,S)
|
||||
|
||||
! Perform random phase approximation calculation with exchange (aka TDHF) in the unrestricted formalism
|
||||
|
||||
@ -20,7 +20,6 @@ subroutine URPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC
|
||||
integer,intent(in) :: nV(nspin)
|
||||
integer,intent(in) :: nR(nspin)
|
||||
integer,intent(in) :: nS(nspin)
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: EUHF
|
||||
double precision,intent(in) :: e(nBas,nspin)
|
||||
@ -83,7 +82,7 @@ subroutine URPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC
|
||||
|
||||
allocate(Omega_sc(nS_sc),XpY_sc(nS_sc,nS_sc),XmY_sc(nS_sc,nS_sc))
|
||||
|
||||
call phULR(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,e, &
|
||||
call phULR(ispin,.true.,TDA,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,e, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,Omega_sc,rho_sc,EcRPA(ispin),Omega_sc,XpY_sc,XmY_sc)
|
||||
call print_excitation('URPA ',5,nS_sc,Omega_sc)
|
||||
call print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
|
||||
@ -107,7 +106,7 @@ subroutine URPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC
|
||||
|
||||
allocate(Omega_sf(nS_sf),XpY_sf(nS_sf,nS_sf),XmY_sf(nS_sf,nS_sf))
|
||||
|
||||
call phULR(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sf,1d0,e, &
|
||||
call phULR(ispin,.true.,TDA,.false.,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sf,1d0,e, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,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_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
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@ -142,8 +141,8 @@ subroutine URPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC
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write(*,*) '---------------------------------------------------------'
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write(*,*)
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call UACFDT(exchange_kernel,.false.,.true.,.false.,TDA,.false.,spin_conserved,spin_flip,eta, &
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nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,e,e,EcRPA)
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call phUACFDT(exchange_kernel,.false.,.true.,.false.,TDA,.false.,spin_conserved,spin_flip, &
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nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,e,e,EcRPA)
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if(exchange_kernel) then
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|
@ -1,5 +1,5 @@
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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,dipole_int_aa,dipole_int_bb,e,c,S)
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subroutine phURPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,e,c,S)
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! Perform random phase approximation calculation with exchange (aka TDHF) in the unrestricted formalism
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@ -20,7 +20,6 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
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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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@ -84,7 +83,7 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
|
||||
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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 phULR(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,e, &
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call phULR(ispin,.false.,TDA,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,e, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,Omega_sc,rho_sc,EcRPA(ispin),Omega_sc,XpY_sc,XmY_sc)
|
||||
call print_excitation('URPAx ',5,nS_sc,Omega_sc)
|
||||
call print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
|
||||
@ -108,7 +107,7 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
|
||||
|
||||
allocate(Omega_sf(nS_sf),XpY_sf(nS_sf,nS_sf),XmY_sf(nS_sf,nS_sf))
|
||||
|
||||
call phULR(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sf,1d0,e, &
|
||||
call phULR(ispin,.false.,TDA,.false.,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sf,1d0,e, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,Omega_sf,rho_sf,EcRPA(ispin),Omega_sf,XpY_sf,XmY_sf)
|
||||
call print_excitation('URPAx ',6,nS_sf,Omega_sf)
|
||||
call print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
|
||||
@ -147,8 +146,8 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
|
||||
write(*,*) '----------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
call UACFDT(exchange_kernel,.false.,.false.,.false.,TDA,.false.,spin_conserved,spin_flip,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,e,e,EcRPA)
|
||||
call phUACFDT(exchange_kernel,.false.,.false.,.false.,TDA,.false.,spin_conserved,spin_flip, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,e,e,EcRPA)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
Loading…
Reference in New Issue
Block a user