mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:34:46 +01:00
introduce nBas_MOs in RGW
This commit is contained in:
Abdallah Ammar
parent
0366561ce3
commit
c06871a0ff
@ -1,7 +1,10 @@
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! ---
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subroutine RGW(dotest, doG0W0, doevGW, doqsGW, doufG0W0, doufGW, doSRGqsGW, maxSCF, thresh, max_diis, doACFDT, &
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exchange_kernel, doXBS, dophBSE, dophBSE2, doppBSE, TDA_W, TDA, dBSE, dTDA, singlet, triplet, &
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linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc, &
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ERI_AO,ERI_MO,dipole_int_AO,dipole_int,PHF,cHF,eHF)
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linearize, eta, regularize, nNuc, ZNuc, 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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! Restricted GW module
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@ -43,7 +46,7 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
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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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@ -51,18 +54,18 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
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integer,intent(in) :: 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(in) :: 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(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(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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@ -76,11 +79,11 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
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call wall_time(start_GW)
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call RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF)
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linearize,eta,regularize,nBas_MOs,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
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call wall_time(end_GW)
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t_GW = end_GW - start_GW
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0W0 = ',t_GW,' seconds'
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for G0W0 = ',t_GW,' seconds'
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write(*,*)
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end if
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@ -93,11 +96,11 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
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call wall_time(start_GW)
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call evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
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singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF)
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singlet,triplet,linearize,eta,regularize,nBas_AOs,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
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call wall_time(end_GW)
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t_GW = end_GW - start_GW
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGW = ',t_GW,' seconds'
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for evGW = ',t_GW,' seconds'
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write(*,*)
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end if
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@ -109,13 +112,14 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
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if(doqsGW) then
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call wall_time(start_GW)
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call qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
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singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO, &
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dipole_int_AO,dipole_int,PHF,cHF,eHF)
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call qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, dophBSE, dophBSE2, &
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TDA_W, TDA, dBSE, dTDA, doppBSE, singlet, triplet, eta, regularize, nNuc, ZNuc, rNuc, &
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ENuc, nBas_AOs, nBas_MOs, nC, nO, nV, nR, nS, ERHF, S, X, T, V, Hc, ERI_AO, ERI_MO, &
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dipole_int_AO, dipole_int_MO, PHF, cHF, eHF)
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call wall_time(end_GW)
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t_GW = end_GW - start_GW
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGW = ',t_GW,' seconds'
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_GW,' seconds'
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write(*,*)
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end if
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@ -127,13 +131,15 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
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if(doSRGqsGW) then
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call wall_time(start_GW)
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call SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA, &
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singlet,triplet,eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO, &
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dipole_int_AO,dipole_int,PHF,cHF,eHF)
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call SRG_qsGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, &
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dophBSE, dophBSE2, TDA_W, TDA, dBSE, dTDA, singlet, triplet, eta, &
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nNuc, ZNuc, rNuc, ENuc, nBas_AOs, nBas_MOs, nC, nO, nV, nR, nS, &
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ERHF, S, X, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, dipole_int_MO, &
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PHF, cHF, eHF)
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call wall_time(end_GW)
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t_GW = end_GW - start_GW
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGW = ',t_GW,' seconds'
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_GW,' seconds'
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write(*,*)
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end if
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@ -145,11 +151,12 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
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if(doufG0W0) then
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call wall_time(start_GW)
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call ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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! TODO
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call ufG0W0(dotest,TDA_W,nBas_AOs,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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call wall_time(end_GW)
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t_GW = end_GW - start_GW
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0W0 = ',t_GW,' seconds'
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for ufG0W0 = ',t_GW,' seconds'
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write(*,*)
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end if
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@ -161,11 +168,12 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
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if(doufGW) then
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call wall_time(start_GW)
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call ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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! TODO
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call ufGW(dotest,TDA_W,nBas_AOs,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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call wall_time(end_GW)
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t_GW = end_GW - start_GW
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufGW = ',t_GW,' seconds'
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for ufGW = ',t_GW,' seconds'
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write(*,*)
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end if
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@ -1,6 +1,10 @@
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subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_W,TDA, &
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dBSE,dTDA,singlet,triplet,eta,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 SRG_qsGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, &
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BSE, BSE2, TDA_W, TDA, dBSE, dTDA, singlet, triplet, eta, nNuc, &
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ZNuc, rNuc, ENuc, nBas_AOs, nBas_MOs, nC, nO, nV, nR, nS, ERHF, S, &
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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 GW calculation
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@ -32,30 +36,30 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
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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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integer,intent(in) :: nR
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integer,intent(in) :: 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(inout):: 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(inout):: 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 :: ixyz
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integer :: n_diis
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@ -114,7 +118,7 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
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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 for W
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@ -132,9 +136,32 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
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! Memory allocation
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allocate(eGW(nBas),eOld(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
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J(nBas,nBas),K(nBas,nBas),SigC(nBas,nBas),SigCp(nBas,nBas),Z(nBas),Aph(nS,nS),Bph(nS,nS), &
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Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS),error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
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allocate(eGW(nBas_MOs))
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allocate(eOld(nBas_MOs))
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allocate(Z(nBas_MOs))
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allocate(c(nBas_AOs,nBas_MOs))
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allocate(cp(nBas_MOs,nBas_MOs))
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allocate(Fp(nBas_MOs,nBas_MOs))
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allocate(SigC(nBas_MOs,nBas_MOs))
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allocate(P(nBas_AOs,nBas_AOs))
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allocate(F(nBas_AOs,nBas_AOs))
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allocate(J(nBas_AOs,nBas_AOs))
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allocate(K(nBas_AOs,nBas_AOs))
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allocate(error(nBas_AOs,nBas_AOs))
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allocate(SigCp(nBas_AOs,nBas_AOs))
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allocate(Aph(nS,nS))
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allocate(Bph(nS,nS))
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allocate(Om(nS))
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allocate(XpY(nS,nS))
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allocate(XmY(nS,nS))
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allocate(rho(nBas_MOs,nBas_MOs,nS))
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allocate(error_diis(nBas_AOs_Sq,max_diis))
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allocate(F_diis(nBas_AOs_Sq,max_diis))
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! Initialization
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@ -162,11 +189,11 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
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! Buid Hartree matrix
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call wall_time(t1)
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call Hartree_matrix_AO_basis(nBas,P,ERI_AO,J)
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call Hartree_matrix_AO_basis(nBas_AOs,P,ERI_AO,J)
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! Compute exchange part of the self-energy
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call exchange_matrix_AO_basis(nBas,P,ERI_AO,K)
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call exchange_matrix_AO_basis(nBas_AOs,P,ERI_AO,K)
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call wall_time(t2)
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tt=tt+t2-t1
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@ -175,10 +202,10 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
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call wall_time(tao1)
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do ixyz = 1, ncart
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call AOtoMO(nBas,nBas,cHF,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
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call AOtoMO(nBas_AOs, nBas_MOs, cHF, dipole_int_AO(1,1,ixyz), dipole_int_MO(1,1,ixyz))
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end do
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call AOtoMO_ERI_RHF(nBas,nBas,c,ERI_AO,ERI_MO)
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call AOtoMO_ERI_RHF(nBas_AOs, nBas_MOs, c, ERI_AO, ERI_MO)
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call wall_time(tao2)
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@ -188,8 +215,8 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
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call wall_time(tlr1)
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call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,Aph)
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if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
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call phLR_A(ispin,dRPA,nBas_MOs,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,Aph)
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if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas_MOs,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
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|
||||
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
||||
|
||||
@ -203,13 +230,13 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
|
||||
|
||||
call wall_time(tex1)
|
||||
|
||||
call GW_excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY,rho)
|
||||
call GW_excitation_density(nBas_MOs,nC,nO,nR,nS,ERI_MO,XpY,rho)
|
||||
|
||||
call wall_time(tex2)
|
||||
tex=tex+tex2-tex1
|
||||
|
||||
call wall_time(tsrg1)
|
||||
call SRG_self_energy(flow,nBas,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
|
||||
call SRG_self_energy(flow,nBas_MOs,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
|
||||
|
||||
call wall_time(tsrg2)
|
||||
|
||||
@ -218,7 +245,7 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
|
||||
! Make correlation self-energy Hermitian and transform it back to AO basis
|
||||
|
||||
call wall_time(tmo1)
|
||||
call MOtoAO(nBas,nBas,S,c,SigC,SigCp)
|
||||
call MOtoAO(nBas_AOs, nBas_MOs, S, c, SigC, SigCp)
|
||||
call wall_time(tmo2)
|
||||
tmo = tmo + tmo2 - tmo1
|
||||
! Solve the quasi-particle equation
|
||||
@ -234,7 +261,7 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
|
||||
if(max_diis > 1) then
|
||||
|
||||
n_diis = min(n_diis+1,max_diis)
|
||||
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)
|
||||
|
||||
end if
|
||||
|
||||
@ -242,10 +269,10 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
|
||||
|
||||
Fp = matmul(transpose(X), matmul(F, X))
|
||||
cp(:,:) = Fp(:,:)
|
||||
call diagonalize_matrix(nBas,cp,eGW)
|
||||
call diagonalize_matrix(nBas_MOs, cp, eGW)
|
||||
c = matmul(X, cp)
|
||||
|
||||
call AOtoMO(nBas,nBas,c,SigCp,SigC)
|
||||
call AOtoMO(nBas_AOs, nBas_MOs, c, SigCp, SigC)
|
||||
|
||||
! Compute new density matrix in the AO basis
|
||||
|
||||
@ -262,19 +289,19 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
|
||||
|
||||
! 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))
|
||||
|
||||
! Total energy
|
||||
|
||||
@ -282,8 +309,9 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
|
||||
|
||||
! Print results
|
||||
|
||||
call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
|
||||
call print_qsRGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,dipole)
|
||||
call dipole_moment(nBas_AOs,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
|
||||
call print_qsRGW(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGW, c, &
|
||||
SigC, Z, ENuc, ET, EV, EJ, Ex, EcGM, EcRPA, EqsGW, dipole)
|
||||
|
||||
end do
|
||||
!------------------------------------------------------------------------
|
||||
@ -300,6 +328,8 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
|
||||
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||
write(*,*)
|
||||
|
||||
deallocate(c, cp, P, F, Fp, J, K, SigC, Z, Om, XpY, XmY, rho, error, error_diis, F_diis)
|
||||
|
||||
stop
|
||||
|
||||
end if
|
||||
@ -313,7 +343,7 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
|
||||
|
||||
! Cumulant expansion
|
||||
|
||||
call RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,eGW,Z)
|
||||
call RGWC(dotest,eta,nBas_MOs,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,eGW,Z)
|
||||
|
||||
! Deallocate memory
|
||||
|
||||
@ -323,7 +353,8 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
|
||||
|
||||
if(BSE) then
|
||||
|
||||
call GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eGW,eGW,EcBSE)
|
||||
call GW_phBSE(BSE2, TDA_W, TDA, dBSE, dTDA, singlet, triplet, eta, nBas_MOs, &
|
||||
nC, nO, nV, nR, nS, ERI_MO, dipole_int_MO, eGW, eGW, EcBSE)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
||||
@ -357,7 +388,8 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
|
||||
|
||||
end if
|
||||
|
||||
call GW_phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcBSE)
|
||||
call GW_phACFDT(exchange_kernel, doXBS, .true., TDA_W, TDA, BSE, singlet, triplet, &
|
||||
eta, nBas_MOs, nC, nO, nV, nR, nS, ERI_MO, eGW, eGW, EcBSE)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
|
||||
@ -1,4 +1,8 @@
|
||||
subroutine print_qsRGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,EK,EcGM,EcRPA,EqsGW,dipole)
|
||||
|
||||
! ---
|
||||
|
||||
subroutine print_qsRGW(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGW, c, SigC, &
|
||||
Z, ENuc, ET, EV, EJ, EK, EcGM, EcRPA, EqsGW, dipole)
|
||||
|
||||
! Print useful information about qsRGW calculation
|
||||
|
||||
@ -7,7 +11,7 @@ subroutine print_qsRGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,E
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nBas_AOs, nBas_MOs
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nSCF
|
||||
double precision,intent(in) :: ENuc
|
||||
@ -19,11 +23,11 @@ subroutine print_qsRGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,E
|
||||
double precision,intent(in) :: EcRPA
|
||||
double precision,intent(in) :: Conv
|
||||
double precision,intent(in) :: thresh
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: eGW(nBas)
|
||||
double precision,intent(in) :: c(nBas)
|
||||
double precision,intent(in) :: SigC(nBas,nBas)
|
||||
double precision,intent(in) :: Z(nBas)
|
||||
double precision,intent(in) :: eHF(nBas_MOs)
|
||||
double precision,intent(in) :: eGW(nBas_MOs)
|
||||
double precision,intent(in) :: c(nBas_AOs,nBas_MOs)
|
||||
double precision,intent(in) :: SigC(nBas_MOs,nBas_MOs)
|
||||
double precision,intent(in) :: Z(nBas_MOs)
|
||||
double precision,intent(in) :: EqsGW
|
||||
double precision,intent(in) :: dipole(ncart)
|
||||
|
||||
@ -59,7 +63,7 @@ subroutine print_qsRGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,E
|
||||
'|','#','|','e_HF (eV)','|','Sig_GW (eV)','|','Z','|','e_GW (eV)','|'
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
|
||||
do p=1,nBas
|
||||
do p=1,nBas_MOs
|
||||
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)') &
|
||||
'|',p,'|',eHF(p)*HaToeV,'|',SigC(p,p)*HaToeV,'|',Z(p),'|',eGW(p)*HaToeV,'|'
|
||||
end do
|
||||
@ -110,13 +114,13 @@ subroutine print_qsRGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,E
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
write(*,'(A50)') ' Restricted qsGW orbital coefficients'
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
call matout(nBas,nBas,c)
|
||||
call matout(nBas_AOs, nBas_MOs, c)
|
||||
write(*,*)
|
||||
end if
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
write(*,'(A50)') ' Restricted qsGW orbital energies (au) '
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
call vecout(nBas,eGW)
|
||||
call vecout(nBas_MOs, eGW)
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
116
src/GW/qsRGW.f90
116
src/GW/qsRGW.f90
@ -1,5 +1,9 @@
|
||||
subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
|
||||
singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO, &
|
||||
|
||||
! ---
|
||||
|
||||
subroutine qsRGW(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, doXBS, dophBSE, dophBSE2, &
|
||||
TDA_W, TDA, dBSE, dTDA, doppBSE, singlet, triplet, eta, regularize, 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)
|
||||
|
||||
! Perform a quasiparticle self-consistent GW calculation
|
||||
@ -34,30 +38,30 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
double precision,intent(in) :: rNuc(nNuc,ncart)
|
||||
double precision,intent(in) :: ENuc
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nBas_AOs, nBas_MOs
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: ERHF
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: cHF(nBas,nBas)
|
||||
double precision,intent(in) :: PHF(nBas,nBas)
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
double precision,intent(in) :: T(nBas,nBas)
|
||||
double precision,intent(in) :: V(nBas,nBas)
|
||||
double precision,intent(in) :: Hc(nBas,nBas)
|
||||
double precision,intent(in) :: X(nBas,nBas)
|
||||
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(inout):: ERI_MO(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
|
||||
double precision,intent(inout):: dipole_int_MO(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: eHF(nBas_MOs)
|
||||
double precision,intent(in) :: cHF(nBas_AOs,nBas_MOs)
|
||||
double precision,intent(in) :: PHF(nBas_AOs,nBas_AOs)
|
||||
double precision,intent(in) :: S(nBas_AOs,nBas_AOs)
|
||||
double precision,intent(in) :: T(nBas_AOs,nBas_AOs)
|
||||
double precision,intent(in) :: V(nBas_AOs,nBas_AOs)
|
||||
double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs)
|
||||
double precision,intent(in) :: X(nBas_AOs,nBas_AOs)
|
||||
double precision,intent(in) :: ERI_AO(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs)
|
||||
double precision,intent(inout):: ERI_MO(nBas_MOs,nBas_MOs,nBas_MOs,nBas_MOs)
|
||||
double precision,intent(in) :: dipole_int_AO(nBas_AOs,nBas_AOs,ncart)
|
||||
double precision,intent(inout):: dipole_int_MO(nBas_MOs,nBas_MOs,ncart)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: nSCF
|
||||
integer :: nBasSq
|
||||
integer :: nBas_AOs_Sq
|
||||
integer :: ispin
|
||||
integer :: ixyz
|
||||
integer :: n_diis
|
||||
@ -112,7 +116,7 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
|
||||
! Stuff
|
||||
|
||||
nBasSq = nBas*nBas
|
||||
nBas_AOs_Sq = nBas_AOs*nBas_AOs
|
||||
|
||||
! TDA for W
|
||||
|
||||
@ -130,10 +134,31 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(eGW(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), &
|
||||
Aph(nS,nS),Bph(nS,nS),Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS), &
|
||||
err(nBas,nBas),err_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
|
||||
allocate(eGW(nBas_MOs))
|
||||
allocate(Z(nBas_MOs))
|
||||
|
||||
allocate(c(nBas_AOs,nBas_MOs))
|
||||
|
||||
allocate(cp(nBas_MOs,nBas_MOs))
|
||||
allocate(Fp(nBas_MOs,nBas_MOs))
|
||||
allocate(SigC(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(err(nBas_AOs,nBas_AOs))
|
||||
allocate(SigCp(nBas_AOs,nBas_AOs))
|
||||
|
||||
allocate(Aph(nS,nS))
|
||||
allocate(Bph(nS,nS))
|
||||
allocate(Om(nS))
|
||||
allocate(XpY(nS,nS))
|
||||
allocate(XmY(nS,nS))
|
||||
allocate(rho(nBas_MOs,nBas_MOs,nS))
|
||||
|
||||
allocate(err_diis(nBas_AOs_Sq,max_diis))
|
||||
allocate(F_diis(nBas_AOs_Sq,max_diis))
|
||||
|
||||
! Initialization
|
||||
|
||||
@ -160,38 +185,38 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
|
||||
! Build Hartree-exchange matrix
|
||||
|
||||
call Hartree_matrix_AO_basis(nBas,P,ERI_AO,J)
|
||||
call exchange_matrix_AO_basis(nBas,P,ERI_AO,K)
|
||||
call Hartree_matrix_AO_basis(nBas_AOs, P, ERI_AO, J)
|
||||
call exchange_matrix_AO_basis(nBas_AOs, P, ERI_AO, K)
|
||||
|
||||
! AO to MO transformation of two-electron integrals
|
||||
|
||||
do ixyz = 1, ncart
|
||||
call AOtoMO(nBas,nBas,c,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
|
||||
call AOtoMO(nBas_AOs, nBas_MOs, c, dipole_int_AO(1,1,ixyz), dipole_int_MO(1,1,ixyz))
|
||||
end do
|
||||
|
||||
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 linear response
|
||||
|
||||
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,Aph)
|
||||
if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
|
||||
call phLR_A(ispin, dRPA, nBas_MOs, nC, nO, nV, nR, nS, 1d0, eGW, ERI_MO, Aph)
|
||||
if(.not.TDA_W) call phLR_B(ispin, dRPA, nBas_MOs, nC, nO, nV, nR, nS, 1d0, ERI_MO, Bph)
|
||||
|
||||
call phLR(TDA_W, nS, Aph, Bph, EcRPA, Om, XpY, XmY)
|
||||
if(print_W) call print_excitation_energies('phRPA@GW@RHF','singlet',nS,Om)
|
||||
|
||||
! Compute correlation part of the self-energy
|
||||
|
||||
call GW_excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY,rho)
|
||||
call GW_excitation_density(nBas_MOs, nC, nO, nR, nS, ERI_MO, XpY, rho)
|
||||
|
||||
if(regularize) call GW_regularization(nBas,nC,nO,nV,nR,nS,eGW,Om,rho)
|
||||
if(regularize) call GW_regularization(nBas_MOs, nC, nO, nV, nR, nS, eGW, Om, rho)
|
||||
|
||||
call GW_self_energy(eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
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call GW_self_energy(eta, nBas_MOs, nC, nO, nV, nR, nS, eGW, Om, rho, EcGM, SigC, Z)
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! Make correlation self-energy Hermitian and transform it back to AO basis
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||||
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SigC = 0.5d0*(SigC + transpose(SigC))
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||||
call MOtoAO(nBas,nBas,S,c,SigC,SigCp)
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call MOtoAO(nBas_AOs, nBas_MOs, S, c, SigC, SigCp)
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! Solve the quasi-particle equation
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@ -205,19 +230,19 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
|
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! Kinetic energy
|
||||
|
||||
ET = trace_matrix(nBas,matmul(P,T))
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ET = trace_matrix(nBas_AOs, matmul(P, T))
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||||
|
||||
! Potential energy
|
||||
|
||||
EV = trace_matrix(nBas,matmul(P,V))
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||||
EV = trace_matrix(nBas_AOs, matmul(P, V))
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||||
|
||||
! Hartree energy
|
||||
|
||||
EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
|
||||
EJ = 0.5d0*trace_matrix(nBas_AOs, matmul(P, J))
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||||
|
||||
! Exchange energy
|
||||
|
||||
EK = 0.25d0*trace_matrix(nBas,matmul(P,K))
|
||||
EK = 0.25d0*trace_matrix(nBas_AOs, matmul(P, K))
|
||||
|
||||
! Total energy
|
||||
|
||||
@ -228,7 +253,7 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
if(max_diis > 1) then
|
||||
|
||||
n_diis = min(n_diis+1,max_diis)
|
||||
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,err_diis,F_diis,err,F)
|
||||
call DIIS_extrapolation(rcond,nBas_AOs_Sq,nBas_AOs_Sq,n_diis,err_diis,F_diis,err,F)
|
||||
|
||||
end if
|
||||
|
||||
@ -236,9 +261,9 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
|
||||
Fp = matmul(transpose(X), matmul(F, X))
|
||||
cp(:,:) = Fp(:,:)
|
||||
call diagonalize_matrix(nBas,cp,eGW)
|
||||
call diagonalize_matrix(nBas_MOs, cp, eGW)
|
||||
c = matmul(X, cp)
|
||||
call AOtoMO(nBas,nBas,c,SigCp,SigC)
|
||||
call AOtoMO(nBas_AOs, nBas_MOs, c, SigCp, SigC)
|
||||
|
||||
! Density matrix
|
||||
|
||||
@ -246,8 +271,9 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
|
||||
! Print results
|
||||
|
||||
call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
|
||||
call print_qsRGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigCp,Z,ENuc,ET,EV,EJ,EK,EcGM,EcRPA,EqsGW,dipole)
|
||||
call dipole_moment(nBas_AOs, P, nNuc, ZNuc, rNuc, dipole_int_AO, dipole)
|
||||
call print_qsRGW(nBas_AOs, nBas_MOs, nO, nSCF, Conv, thresh, eHF, eGW, c, SigC, Z, &
|
||||
ENuc, ET, EV, EJ, EK, EcGM, EcRPA, EqsGW, dipole)
|
||||
|
||||
end do
|
||||
!------------------------------------------------------------------------
|
||||
@ -264,6 +290,7 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||
write(*,*)
|
||||
|
||||
deallocate(c, cp, P, F, Fp, J, K, SigC, SigCp, Z, Om, XpY, XmY, rho, err, err_diis, F_diis)
|
||||
stop
|
||||
|
||||
end if
|
||||
@ -276,7 +303,8 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
|
||||
if(dophBSE) then
|
||||
|
||||
call GW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eGW,eGW,EcBSE)
|
||||
call GW_phBSE(dophBSE2, TDA_W, TDA, dBSE, dTDA, singlet, triplet, eta, &
|
||||
nBas_MOs, nC, nO, nV, nR, nS, ERI_MO, dipole_int_MO, eGW, eGW, EcBSE)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
||||
@ -310,7 +338,8 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
|
||||
end if
|
||||
|
||||
call GW_phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,dophBSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcBSE)
|
||||
call GW_phACFDT(exchange_kernel, doXBS, .true., TDA_W, TDA, dophBSE, singlet, triplet, &
|
||||
eta, nBas_MOs, nC, nO, nV, nR, nS, ERI_MO, eGW, eGW, EcBSE)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
@ -327,7 +356,8 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
|
||||
if(doppBSE) then
|
||||
|
||||
call GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eHF,eGW,EcBSE)
|
||||
call GW_ppBSE(TDA_W, TDA, dBSE, dTDA, singlet, triplet, eta, nBas_MOs, &
|
||||
nC, nO, nV, nR, nS, ERI_MO, dipole_int_MO, eHF, eGW, EcBSE)
|
||||
|
||||
EcBSE(2) = 3d0*EcBSE(2)
|
||||
|
||||
|
||||
@ -309,11 +309,10 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
if(doGW) then
|
||||
|
||||
call wall_time(start_GW)
|
||||
! 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, &
|
||||
ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
lin_GW, eta_GW, reg_GW, 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_GW)
|
||||
|
||||
t_GW = end_GW - start_GW
|
||||
|
||||
Loading…
Reference in New Issue
Block a user