mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:34:46 +01:00
introduce nBas_MOs in RGF
This commit is contained in:
Abdallah Ammar
parent
d7403a946b
commit
0366561ce3
@ -51,7 +51,7 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,
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! Memory allocation
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allocate(SigC(nBas),Z(nBas),eGFlin(nBas),eGF(nBas))
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allocate(SigC(nBas), Z(nBas), eGFlin(nBas), eGF(nBas))
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! Frequency-dependent second-order contribution
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@ -133,4 +133,6 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,
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end if
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deallocate(SigC, Z, eGFlin, eGF)
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end subroutine
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@ -1,7 +1,10 @@
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subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,renorm,maxSCF,thresh,max_diis, &
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dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,eta,regularize, &
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nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI, &
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dipole_int_AO,dipole_int,PHF,cHF,epsHF)
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! ---
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subroutine RGF(dotest, doG0F2, doevGF2, doqsGF2, doufG0F02, doG0F3, doevGF3, renorm, maxSCF, &
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thresh, max_diis, dophBSE, doppBSE, TDA, dBSE, dTDA, singlet, triplet, linearize, &
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eta, regularize, nNuc, ZNuc, rNuc, ENuc, nBas_AOs, nBas_MOs, nC, nO, nV, nR, nS, EHF, &
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S, X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, epsHF)
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! Green's function module
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@ -39,7 +42,7 @@ subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,renorm,max
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double precision,intent(in) :: rNuc(nNuc,ncart)
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double precision,intent(in) :: ENuc
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integer,intent(in) :: nBas
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integer,intent(in) :: nBas_AOs, nBas_MOs
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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@ -47,18 +50,18 @@ subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,renorm,max
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integer,intent(in) :: nS
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double precision,intent(in) :: EHF
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double precision,intent(in) :: epsHF(nBas)
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double precision,intent(in) :: cHF(nBas,nBas)
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double precision,intent(in) :: PHF(nBas,nBas)
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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double precision,intent(in) :: epsHF(nBas_MOs)
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double precision,intent(in) :: cHF(nBas_AOs,nBas_MOs)
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double precision,intent(in) :: PHF(nBas_AOs,nBas_AOs)
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double precision,intent(in) :: S(nBas_AOs,nBas_AOs)
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double precision,intent(in) :: T(nBas_AOs,nBas_AOs)
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double precision,intent(in) :: V(nBas_AOs,nBas_AOs)
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double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs)
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double precision,intent(in) :: X(nBas_AOs,nBas_MOs)
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double precision,intent(in) :: ERI_AO(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs)
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double precision,intent(in) :: ERI_MO(nBas_MOs,nBas_MOs,nBas_MOs,nBas_MOs)
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double precision,intent(in) :: dipole_int_AO(nBas_AOs,nBas_AOs,ncart)
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double precision,intent(in) :: dipole_int_MO(nBas_MOs,nBas_MOs,ncart)
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! Local variables
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@ -71,12 +74,13 @@ subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,renorm,max
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if(doG0F2) then
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call wall_time(start_GF)
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call RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,eta,regularize, &
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nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
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call RG0F2(dotest, dophBSE, doppBSE, TDA, dBSE, dTDA, singlet, triplet, &
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linearize, eta, regularize, nBas_MOs, nC, nO, nV, nR, nS, &
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ENuc, EHF, ERI_MO, dipole_int_MO, epsHF)
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call wall_time(end_GF)
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t_GF = end_GF - start_GF
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF2 = ',t_GF,' seconds'
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for GF2 = ',t_GF,' seconds'
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write(*,*)
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end if
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@ -89,12 +93,12 @@ subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,renorm,max
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call wall_time(start_GF)
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call evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis, &
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singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF, &
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ERI,dipole_int,epsHF)
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singlet,triplet,linearize,eta,regularize,nBas_MOs,nC,nO,nV,nR,nS,ENuc,EHF, &
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ERI_MO,dipole_int_MO,epsHF)
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call wall_time(end_GF)
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t_GF = end_GF - start_GF
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF2 = ',t_GF,' seconds'
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for GF2 = ',t_GF,' seconds'
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write(*,*)
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end if
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@ -106,12 +110,14 @@ subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,renorm,max
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if(doqsGF2) then
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call wall_time(start_GF)
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call qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,epsHF)
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call qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, &
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dBSE, dTDA, singlet, triplet, eta, regularize, nNuc, ZNuc, &
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rNuc, ENuc, nBas_AOs, nBas_MOs, nC, nO, nV, nR, nS, EHF, S, &
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X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, epsHF)
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call wall_time(end_GF)
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t_GF = end_GF - start_GF
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGF2 = ',t_GF,' seconds'
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGF2 = ',t_GF,' seconds'
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write(*,*)
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end if
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@ -123,11 +129,11 @@ subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,renorm,max
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if(doufG0F02) then
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call wall_time(start_GF)
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call ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,epsHF)
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call ufRG0F02(dotest, nBas_MOs, nC, nO, nV, nR, nS, ENuc, EHF, ERI_MO, epsHF)
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call wall_time(end_GF)
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t_GF = end_GF - start_GF
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0F02 = ',t_GF,' seconds'
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for ufG0F02 = ',t_GF,' seconds'
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write(*,*)
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end if
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@ -139,11 +145,11 @@ subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,renorm,max
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if(doG0F3) then
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call wall_time(start_GF)
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call RG0F3(dotest,renorm,nBas,nC,nO,nV,nR,ERI,epsHF)
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call RG0F3(dotest, renorm, nBas_MOs, nC, nO, nV, nR, ERI_MO, epsHF)
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call wall_time(end_GF)
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t_GF = end_GF - start_GF
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF3 = ',t_GF,' seconds'
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for GF3 = ',t_GF,' seconds'
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write(*,*)
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end if
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@ -155,11 +161,11 @@ subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,renorm,max
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if(doevGF3) then
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call wall_time(start_GF)
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call evRGF3(dotest,maxSCF,thresh,max_diis,renorm,nBas,nC,nO,nV,nR,ERI,epsHF)
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call evRGF3(dotest, maxSCF, thresh, max_diis, renorm, nBas_MOs, nC, nO, nV, nR, ERI_MO, epsHF)
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call wall_time(end_GF)
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t_GF = end_GF - start_GF
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF3 = ',t_GF,' seconds'
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for GF3 = ',t_GF,' seconds'
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write(*,*)
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end if
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@ -62,7 +62,7 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si
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! Memory allocation
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allocate(SigC(nBas),Z(nBas),eGF(nBas),eOld(nBas),error_diis(nBas,max_diis),e_diis(nBas,max_diis))
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allocate(SigC(nBas), Z(nBas), eGF(nBas), eOld(nBas), error_diis(nBas,max_diis), e_diis(nBas,max_diis))
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! Initialization
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@ -189,4 +189,6 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si
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end if
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deallocate(SigC, Z, eGF, eOld, error_diis, e_diis)
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end subroutine
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@ -1,4 +1,8 @@
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subroutine print_qsRGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF,c,SigC,Z,ENuc,ET,EV,EJ,Ex,Ec,EqsGF,dipole)
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! ---
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subroutine print_qsRGF2(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGF, c, &
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SigC, Z, ENuc, ET, EV, EJ, Ex, Ec, EqsGF, dipole)
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! Print one-electron energies and other stuff for qsGF2
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@ -7,17 +11,17 @@ subroutine print_qsRGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF,c,SigC,Z,ENuc,ET,EV,EJ,
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! Input variables
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integer,intent(in) :: nBas
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integer,intent(in) :: nBas_AOs, nBas_MOs
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integer,intent(in) :: nO
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integer,intent(in) :: nSCF
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: Conv
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double precision,intent(in) :: thresh
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: eGF(nBas)
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double precision,intent(in) :: c(nBas)
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double precision,intent(in) :: SigC(nBas,nBas)
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double precision,intent(in) :: Z(nBas)
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double precision,intent(in) :: eHF(nBas_MOs)
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double precision,intent(in) :: eGF(nBas_MOs)
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double precision,intent(in) :: c(nBas_AOs,nBas_MOs)
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double precision,intent(in) :: SigC(nBas_MOs,nBas_MOs)
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double precision,intent(in) :: Z(nBas_MOs)
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double precision,intent(in) :: ET
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double precision,intent(in) :: EV
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double precision,intent(in) :: EJ
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@ -53,7 +57,7 @@ subroutine print_qsRGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF,c,SigC,Z,ENuc,ET,EV,EJ,
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'|','#','|','e_HF (eV)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|'
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write(*,*)'-------------------------------------------------------------------------------'
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do q=1,nBas
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do q = 1, nBas_MOs
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
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'|',q,'|',eHF(q)*HaToeV,'|',SigC(q,q)*HaToeV,'|',Z(q),'|',eGF(q)*HaToeV,'|'
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end do
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@ -102,12 +106,12 @@ subroutine print_qsRGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF,c,SigC,Z,ENuc,ET,EV,EJ,
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32)') ' qsGF2 MO coefficients'
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,nBas,c)
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call matout(nBas_AOs, nBas_MOs, c)
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write(*,*)
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32)') ' qsGF2 MO energies'
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,1,eGF)
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call matout(nBas_MOs, 1, eGF)
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write(*,*)
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end if
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@ -1,6 +1,10 @@
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subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet, &
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eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
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S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
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! ---
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subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, &
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dBSE, dTDA, singlet, triplet, eta, regularize, nNuc, ZNuc, &
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rNuc, ENuc, nBas_AOs, nBas_MOs, nC, nO, nV, nR, nS, ERHF, &
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S, X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF)
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! Perform a quasiparticle self-consistent GF2 calculation
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@ -29,25 +33,25 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,si
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double precision,intent(in) :: rNuc(nNuc,ncart)
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double precision,intent(in) :: ENuc
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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integer,intent(in) :: nBas_AOs,nBas_MOs,nC,nO,nV,nR,nS
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: cHF(nBas,nBas)
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double precision,intent(in) :: PHF(nBas,nBas)
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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double precision,intent(inout):: ERI_MO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
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double precision,intent(in) :: dipole_int_MO(nBas,nBas,ncart)
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double precision,intent(in) :: eHF(nBas_MOs)
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double precision,intent(in) :: cHF(nBas_AOs,nBas_MOs)
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double precision,intent(in) :: PHF(nBas_AOs,nBas_AOs)
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double precision,intent(in) :: S(nBas_AOs,nBas_AOs)
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double precision,intent(in) :: T(nBas_AOs,nBas_AOs)
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double precision,intent(in) :: V(nBas_AOs,nBas_AOs)
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double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs)
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double precision,intent(in) :: X(nBas_AOs,nBas_MOs)
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double precision,intent(in) :: ERI_AO(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs)
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double precision,intent(inout):: ERI_MO(nBas_MOs,nBas_MOs,nBas_MOs,nBas_MOs)
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double precision,intent(in) :: dipole_int_AO(nBas_AOs,nBas_AOs,ncart)
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double precision,intent(in) :: dipole_int_MO(nBas_MOs,nBas_MOs,ncart)
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! Local variables
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integer :: nSCF
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integer :: nBasSq
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integer :: nBas_AOs_Sq
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integer :: ispin
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integer :: n_diis
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double precision :: EqsGF2
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@ -94,7 +98,7 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,si
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! Stuff
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nBasSq = nBas*nBas
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nBas_AOs_Sq = nBas_AOs*nBas_AOs
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! TDA
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@ -105,9 +109,27 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,si
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(eGF(nBas),eOld(nbas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
|
||||
J(nBas,nBas),K(nBas,nBas),SigC(nBas,nBas),SigCp(nBas,nBas),Z(nBas), &
|
||||
error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
|
||||
allocate(eGF(nBas_MOs))
|
||||
allocate(eOld(nBas_MOs))
|
||||
|
||||
allocate(c(nBas_AOs,nBas_MOs))
|
||||
|
||||
allocate(cp(nBas_MOs,nBas_MOs))
|
||||
allocate(Fp(nBas_MOs,nBas_MOs))
|
||||
|
||||
allocate(P(nBas_AOs,nBas_AOs))
|
||||
allocate(F(nBas_AOs,nBas_AOs))
|
||||
allocate(J(nBas_AOs,nBas_AOs))
|
||||
allocate(K(nBas_AOs,nBas_AOs))
|
||||
allocate(error(nBas_AOs,nBas_AOs))
|
||||
|
||||
allocate(Z(nBas_MOs))
|
||||
allocate(SigC(nBas_MOs,nBas_MOs))
|
||||
|
||||
allocate(SigCp(nBas_AOs,nBas_AOs))
|
||||
|
||||
allocate(error_diis(nBas_AOs_Sq,max_diis))
|
||||
allocate(F_diis(nBas_AOs_Sq,max_diis))
|
||||
|
||||
! Initialization
|
||||
|
||||
@ -117,7 +139,7 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,si
|
||||
Conv = 1d0
|
||||
P(:,:) = PHF(:,:)
|
||||
eOld(:) = eHF(:)
|
||||
eGF(:) = eHF(:)
|
||||
eGF(:) = eHF(:)
|
||||
c(:,:) = cHF(:,:)
|
||||
F_diis(:,:) = 0d0
|
||||
error_diis(:,:) = 0d0
|
||||
@ -135,25 +157,25 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,si
|
||||
|
||||
! Buid Hartree matrix
|
||||
|
||||
call Hartree_matrix_AO_basis(nBas,P,ERI_AO,J)
|
||||
call Hartree_matrix_AO_basis(nBas_AOs, P, ERI_AO, J)
|
||||
|
||||
! Compute exchange part of the self-energy
|
||||
|
||||
call exchange_matrix_AO_basis(nBas,P,ERI_AO,K)
|
||||
call exchange_matrix_AO_basis(nBas_AOs, P, ERI_AO, K)
|
||||
|
||||
! AO to MO transformation of two-electron integrals
|
||||
|
||||
call AOtoMO_ERI_RHF(nBas,nBas,c,ERI_AO,ERI_MO)
|
||||
call AOtoMO_ERI_RHF(nBas_AOs, nBas_MOs, c, ERI_AO, ERI_MO)
|
||||
|
||||
! Compute self-energy and renormalization factor
|
||||
|
||||
if(regularize) then
|
||||
|
||||
call GF2_reg_self_energy(eta,nBas,nC,nO,nV,nR,eGF,ERI_MO,SigC,Z)
|
||||
call GF2_reg_self_energy(eta, nBas_MOs, nC, nO, nV, nR, eGF, ERI_MO, SigC, Z)
|
||||
|
||||
else
|
||||
|
||||
call GF2_self_energy(eta,nBas,nC,nO,nV,nR,eGF,ERI_MO,SigC,Z)
|
||||
call GF2_self_energy(eta, nBas_MOs, nC, nO, nV, nR, eGF, ERI_MO, SigC, Z)
|
||||
|
||||
end if
|
||||
|
||||
@ -161,7 +183,7 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,si
|
||||
|
||||
SigC = 0.5d0*(SigC + transpose(SigC))
|
||||
|
||||
call MOtoAO(nBas,nBas,S,c,SigC,SigCp)
|
||||
call MOtoAO(nBas_AOs, nBas_MOs, S, c, SigC, SigCp)
|
||||
|
||||
! Solve the quasi-particle equation
|
||||
|
||||
@ -169,28 +191,27 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,si
|
||||
|
||||
! Compute commutator and convergence criteria
|
||||
|
||||
error = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
|
||||
error = matmul(F, matmul(P, S)) - matmul(matmul(S, P), F)
|
||||
|
||||
! DIIS extrapolation
|
||||
|
||||
n_diis = min(n_diis+1,max_diis)
|
||||
n_diis = min(n_diis+1, max_diis)
|
||||
if(abs(rcond) > 1d-7) then
|
||||
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
|
||||
call DIIS_extrapolation(rcond,nBas_AOs_Sq,nBas_AOs_Sq,n_diis,error_diis,F_diis,error,F)
|
||||
else
|
||||
n_diis = 0
|
||||
end if
|
||||
|
||||
! Diagonalize Hamiltonian in AO basis
|
||||
|
||||
Fp = matmul(transpose(X),matmul(F,X))
|
||||
Fp = matmul(transpose(X), matmul(F, X))
|
||||
cp(:,:) = Fp(:,:)
|
||||
call diagonalize_matrix(nBas,cp,eGF)
|
||||
c = matmul(X,cp)
|
||||
SigCp = matmul(transpose(c),matmul(SigCp,c))
|
||||
call diagonalize_matrix(nBas_MOs, cp, eGF)
|
||||
c = matmul(X, cp)
|
||||
|
||||
! Compute new density matrix in the AO basis
|
||||
|
||||
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
|
||||
P(:,:) = 2d0*matmul(c(:,1:nO), transpose(c(:,1:nO)))
|
||||
|
||||
! Save quasiparticles energy for next cycle
|
||||
|
||||
@ -203,23 +224,23 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,si
|
||||
|
||||
! Kinetic energy
|
||||
|
||||
ET = trace_matrix(nBas,matmul(P,T))
|
||||
ET = trace_matrix(nBas_AOs, matmul(P, T))
|
||||
|
||||
! Potential energy
|
||||
|
||||
EV = trace_matrix(nBas,matmul(P,V))
|
||||
EV = trace_matrix(nBas_AOs, matmul(P, V))
|
||||
|
||||
! Hartree energy
|
||||
|
||||
EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
|
||||
EJ = 0.5d0*trace_matrix(nBas_AOs, matmul(P, J))
|
||||
|
||||
! Exchange energy
|
||||
|
||||
Ex = 0.25d0*trace_matrix(nBas,matmul(P,K))
|
||||
Ex = 0.25d0*trace_matrix(nBas_AOs, matmul(P, K))
|
||||
|
||||
! Correlation energy
|
||||
|
||||
call RMP2(.false.,regularize,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EqsGF2,eGF,Ec)
|
||||
call RMP2(.false., regularize, nBas_MOs, nC, nO, nV, nR, ERI_MO, ENuc, EqsGF2, eGF, Ec)
|
||||
|
||||
! Total energy
|
||||
|
||||
@ -230,8 +251,9 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,si
|
||||
! Print results
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
|
||||
call print_qsRGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF,c,SigCp,Z,ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,dipole)
|
||||
call dipole_moment(nBas_AOs, P, nNuc, ZNuc, rNuc, dipole_int_AO, dipole)
|
||||
call print_qsRGF2(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGF, &
|
||||
c, SigC, Z, ENuc, ET, EV, EJ, Ex, Ec, EqsGF2, dipole)
|
||||
|
||||
end do
|
||||
!------------------------------------------------------------------------
|
||||
@ -248,19 +270,21 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,si
|
||||
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||
write(*,*)
|
||||
|
||||
deallocate(c, cp, P, F, Fp, J, K, SigC, SigCp, Z, error, error_diis, F_diis)
|
||||
stop
|
||||
|
||||
end if
|
||||
|
||||
! Deallocate memory
|
||||
|
||||
deallocate(c,cp,P,F,Fp,J,K,SigC,SigCp,Z,error,error_diis,F_diis)
|
||||
deallocate(c, cp, P, F, Fp, J, K, SigC, SigCp, Z, error, error_diis, F_diis)
|
||||
|
||||
! Perform BSE calculation
|
||||
|
||||
if(dophBSE) then
|
||||
|
||||
call GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eGF,EcBSE)
|
||||
call GF2_phBSE2(TDA, dBSE, dTDA, singlet, triplet, eta, nBas_MOs, nC, nO, &
|
||||
nV, nR, nS, ERI_MO, dipole_int_MO, eGF, EcBSE)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
@ -278,7 +302,8 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,si
|
||||
|
||||
if(doppBSE) then
|
||||
|
||||
call GF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI_MO,dipole_int_MO,eGF,EcBSE)
|
||||
call GF2_ppBSE2(TDA, dBSE, dTDA, singlet, triplet, eta, nBas_MOs, &
|
||||
nC, nO, nV, nR, ERI_MO, dipole_int_MO, eGF, EcBSE)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
|
||||
@ -269,9 +269,8 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
if(doRPA) then
|
||||
|
||||
call wall_time(start_RPA)
|
||||
! TODO
|
||||
call RRPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_kernel,singlet,triplet, &
|
||||
nBas_AOs,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF,cHF,S)
|
||||
call RRPA(dotest, dophRPA, dophRPAx, docrRPA, doppRPA, TDA, doACFDT, exchange_kernel, singlet, triplet, &
|
||||
nBas_MOs, nC, nO, nV, nR, nS, ENuc, ERHF, ERI_MO, dipole_int_MO, eHF)
|
||||
call wall_time(end_RPA)
|
||||
|
||||
t_RPA = end_RPA - start_RPA
|
||||
@ -289,11 +288,10 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
if(doGF) then
|
||||
|
||||
call wall_time(start_GF)
|
||||
! TODO
|
||||
call RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,renorm_GF,maxSCF_GF,thresh_GF,max_diis_GF, &
|
||||
dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,lin_GF,eta_GF,reg_GF, &
|
||||
nNuc,ZNuc,rNuc,ENuc,nBas_AOs,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO, &
|
||||
dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
call RGF(dotest, doG0F2, doevGF2, doqsGF2, doufG0F02, doG0F3, doevGF3, renorm_GF, maxSCF_GF, &
|
||||
thresh_GF, max_diis_GF, dophBSE, doppBSE, TDA, dBSE, dTDA, singlet, triplet, lin_GF, &
|
||||
eta_GF, reg_GF, nNuc, ZNuc, rNuc, ENuc, nBas_AOs, nBas_MOs, nC, nO, nV, nR, nS, ERHF, &
|
||||
S, X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, PHF, cHF, eHF)
|
||||
call wall_time(end_GF)
|
||||
|
||||
t_GF = end_GF - start_GF
|
||||
@ -314,7 +312,7 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
! TODO
|
||||
call RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF_GW,thresh_GW,max_diis_GW, &
|
||||
doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet, &
|
||||
lin_GW,eta_GW,reg_GW,nNuc,ZNuc,rNuc,ENuc,nBas_AOs,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc, &
|
||||
lin_GW,eta_GW,reg_GW,nNuc,ZNuc,rNuc,ENuc,nBas_AOs,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc, &
|
||||
ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
call wall_time(end_GW)
|
||||
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine RRPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_kernel,singlet,triplet, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF,cHF,S)
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
|
||||
|
||||
! Random-phase approximation module
|
||||
|
||||
@ -29,8 +29,6 @@ subroutine RRPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_ker
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: ERHF
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: cHF(nBas,nBas)
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
|
||||
@ -49,7 +47,7 @@ subroutine RRPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_ker
|
||||
call wall_time(end_RPA)
|
||||
|
||||
t_RPA = end_RPA - start_RPA
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RPA = ',t_RPA,' seconds'
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for RPA = ',t_RPA,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
@ -65,7 +63,7 @@ subroutine RRPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_ker
|
||||
call wall_time(end_RPA)
|
||||
|
||||
t_RPA = end_RPA - start_RPA
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RPAx = ',t_RPA,' seconds'
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for RPAx = ',t_RPA,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
@ -81,7 +79,7 @@ subroutine RRPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_ker
|
||||
call wall_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(*,'(A65,1X,F9.3,A8)') 'Total wall time for pp-RPA = ',t_RPA,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
@ -97,7 +95,7 @@ subroutine RRPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_ker
|
||||
call wall_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(*,'(A65,1X,F9.3,A8)') 'Total wall time for pp-RPA = ',t_RPA,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
Loading…
Reference in New Issue
Block a user