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https://github.com/pfloos/quack
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saving work: test in GW
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@ -1,4 +1,4 @@
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subroutine GG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
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subroutine GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
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! Perform G0W0 calculation
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@ -8,6 +8,8 @@ subroutine GG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,d
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! Input variables
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logical,intent(in) :: dotest
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logical,intent(in) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: doXBS
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@ -219,4 +221,14 @@ subroutine GG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,d
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! end if
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! Testing zone
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if(dotest) then
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call dump_test_value('G','GG0W0 correlation energy',EcRPA)
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call dump_test_value('G','GG0W0 HOMO energy',eGW(nO))
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call dump_test_value('G','GG0W0 LUMO energy',eGW(nO+1))
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end if
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end subroutine
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@ -1,6 +1,5 @@
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subroutine GGW(doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT, &
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exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA, &
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linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
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subroutine GGW(dotest,doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE, &
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TDA_W,TDA,dBSE,dTDA,linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
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ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,epsHF)
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! GW module
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@ -10,12 +9,11 @@ subroutine GGW(doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT, &
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! Input variables
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logical :: doG0W0
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logical :: doevGW
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logical :: doqsGW
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logical :: doufG0W0
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logical :: doufGW
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logical :: doSRGqsGW
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logical,intent(in) :: dotest
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logical,intent(in) :: doG0W0
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logical,intent(in) :: doevGW
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logical,intent(in) :: doqsGW
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integer,intent(in) :: maxSCF
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integer,intent(in) :: max_diis
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@ -72,7 +70,7 @@ subroutine GGW(doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT, &
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if(doG0W0) then
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call wall_time(start_GW)
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call GG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
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call GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
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linearize,eta,regularize,nBas2,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
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call wall_time(end_GW)
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@ -89,7 +87,7 @@ subroutine GGW(doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT, &
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if(doevGW) then
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call wall_time(start_GW)
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call evGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
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call evGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
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linearize,eta,regularize,nBas2,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
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call wall_time(end_GW)
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@ -106,7 +104,7 @@ subroutine GGW(doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT, &
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if(doqsGW) then
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call wall_time(start_GW)
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call qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
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call qsGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
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eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,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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call wall_time(end_GW)
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@ -1,4 +1,4 @@
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subroutine RG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
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subroutine 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,dipole_int,eHF)
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! Perform G0W0 calculation
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@ -9,6 +9,8 @@ subroutine RG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,d
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! Input variables
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logical,intent(in) :: dotest
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logical,intent(in) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: doXBS
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@ -231,4 +233,14 @@ subroutine RG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,d
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end if
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! Testing zone
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if(dotest) then
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call dump_test_value('R','RG0W0 correlation energy',EcRPA)
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call dump_test_value('R','RG0W0 HOMO energy',eGW(nO))
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call dump_test_value('R','RG0W0 LUMO energy',eGW(nO+1))
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end if
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end subroutine
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@ -1,4 +1,4 @@
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subroutine RGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_diis,doACFDT, &
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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,EHF,S,X,T,V,Hc, &
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ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,epsHF)
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@ -10,12 +10,14 @@ subroutine RGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_
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! Input variables
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logical :: doG0W0
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logical :: doevGW
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logical :: doqsGW
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logical :: doufG0W0
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logical :: doufGW
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logical :: doSRGqsGW
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logical,intent(in) :: dotest
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logical,intent(in) :: doG0W0
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logical,intent(in) :: doevGW
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logical,intent(in) :: doqsGW
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logical,intent(in) :: doufG0W0
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logical,intent(in) :: doufGW
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logical,intent(in) :: doSRGqsGW
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integer,intent(in) :: maxSCF
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integer,intent(in) :: max_diis
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@ -73,7 +75,7 @@ subroutine RGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_
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if(doG0W0) then
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call wall_time(start_GW)
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call RG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
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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,EHF,ERI,dipole_int,epsHF)
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call wall_time(end_GW)
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@ -90,7 +92,7 @@ subroutine RGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_
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if(doevGW) then
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call wall_time(start_GW)
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call evRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
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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,EHF,ERI,dipole_int,epsHF)
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call wall_time(end_GW)
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@ -107,7 +109,7 @@ subroutine RGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_
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if(doqsGW) then
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call wall_time(start_GW)
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call qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
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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,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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call wall_time(end_GW)
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@ -125,7 +127,7 @@ subroutine RGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_
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if(doSRGqsGW) then
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call wall_time(start_GW)
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call SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA, &
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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,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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call wall_time(end_GW)
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@ -143,7 +145,7 @@ subroutine RGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_
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if(doufG0W0) then
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call wall_time(start_GW)
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call ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,epsHF,TDA_W)
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call ufG0W0(dotest,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,epsHF,TDA_W)
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call wall_time(end_GW)
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t_GW = end_GW - start_GW
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@ -159,7 +161,7 @@ subroutine RGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_
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if(doufGW) then
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call wall_time(start_GW)
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call ufGW(nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,epsHF)
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call ufGW(dotest,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,epsHF)
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call wall_time(end_GW)
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t_GW = end_GW - start_GW
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@ -1,4 +1,4 @@
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subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_W,TDA, &
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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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@ -9,6 +9,8 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
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! Input variables
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logical,intent(in) :: dotest
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integer,intent(in) :: maxSCF
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integer,intent(in) :: max_diis
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double precision,intent(in) :: thresh
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@ -1,4 +1,4 @@
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subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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dipole_int_aa,dipole_int_bb,cHF,eHF)
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@ -10,6 +10,8 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
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! Input variables
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logical,intent(in) :: dotest
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logical,intent(in) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: doXBS
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@ -240,4 +242,16 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
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end if
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! Testing zone
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if(dotest) then
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call dump_test_value('U','UG0W0 correlation energy',EcRPA)
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call dump_test_value('U','UG0W0 HOMOa energy',eGW(nO(1),1))
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call dump_test_value('U','UG0W0 LUMOa energy',eGW(nO(1)+1,1))
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call dump_test_value('U','UG0W0 HOMOa energy',eGW(nO(2),2))
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call dump_test_value('U','UG0W0 LUMOa energy',eGW(nO(2)+1,2))
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end if
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end subroutine
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@ -1,4 +1,4 @@
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subroutine UGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_diis,doACFDT, &
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subroutine UGW(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,spin_conserved,spin_flip, &
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linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
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ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
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@ -10,12 +10,14 @@ subroutine UGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_
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! Input variables
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logical :: doG0W0
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logical :: doevGW
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logical :: doqsGW
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logical :: doufG0W0
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logical :: doufGW
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logical :: doSRGqsGW
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logical,intent(in) :: dotest
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logical,intent(in) :: doG0W0
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logical,intent(in) :: doevGW
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logical,intent(in) :: doqsGW
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logical,intent(in) :: doufG0W0
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logical,intent(in) :: doufGW
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logical,intent(in) :: doSRGqsGW
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integer,intent(in) :: maxSCF
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integer,intent(in) :: max_diis
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@ -76,7 +78,7 @@ subroutine UGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_
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if(doG0W0) then
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call wall_time(start_GW)
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call UG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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call UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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dipole_int_aa,dipole_int_bb,cHF,epsHF)
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call wall_time(end_GW)
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@ -94,7 +96,7 @@ subroutine UGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_
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if(doevGW) then
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call wall_time(start_GW)
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call evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA, &
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call evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA, &
|
||||
spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,epsHF)
|
||||
call wall_time(end_GW)
|
||||
@ -112,7 +114,7 @@ subroutine UGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_
|
||||
if(doqsGW) then
|
||||
|
||||
call wall_time(start_GW)
|
||||
call qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
|
||||
call qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
|
||||
eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
|
||||
dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
|
||||
call wall_time(end_GW)
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine evGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
|
||||
subroutine evGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
|
||||
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
|
||||
|
||||
! Perform self-consistent eigenvalue-only GW calculation
|
||||
@ -8,6 +8,8 @@ subroutine evGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: dotest
|
||||
|
||||
integer,intent(in) :: maxSCF
|
||||
integer,intent(in) :: max_diis
|
||||
double precision,intent(in) :: thresh
|
||||
@ -264,4 +266,14 @@ subroutine evGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
|
||||
|
||||
! end if
|
||||
|
||||
! Testing zone
|
||||
|
||||
if(dotest) then
|
||||
|
||||
call dump_test_value('G','evGGW correlation energy',EcRPA)
|
||||
call dump_test_value('G','evGGW HOMO energy',eGW(nO))
|
||||
call dump_test_value('G','evGGW LUMO energy',eGW(nO+1))
|
||||
|
||||
end if
|
||||
|
||||
end subroutine
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine evRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
|
||||
subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
|
||||
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
|
||||
|
||||
! Perform self-consistent eigenvalue-only GW calculation
|
||||
@ -8,6 +8,8 @@ subroutine evRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: dotest
|
||||
|
||||
integer,intent(in) :: maxSCF
|
||||
integer,intent(in) :: max_diis
|
||||
double precision,intent(in) :: thresh
|
||||
@ -275,4 +277,14 @@ subroutine evRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
|
||||
|
||||
end if
|
||||
|
||||
! Testing zone
|
||||
|
||||
if(dotest) then
|
||||
|
||||
call dump_test_value('R','evRGW correlation energy',EcRPA)
|
||||
call dump_test_value('R','evRGW HOMO energy',eGW(nO))
|
||||
call dump_test_value('R','evRGW LUMO energy',eGW(nO+1))
|
||||
|
||||
end if
|
||||
|
||||
end subroutine
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA, &
|
||||
subroutine evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA, &
|
||||
spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc, &
|
||||
EUHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,eHF)
|
||||
|
||||
@ -9,6 +9,8 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: dotest
|
||||
|
||||
integer,intent(in) :: maxSCF
|
||||
integer,intent(in) :: max_diis
|
||||
double precision,intent(in) :: thresh
|
||||
@ -306,4 +308,16 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
|
||||
|
||||
end if
|
||||
|
||||
! Testing zone
|
||||
|
||||
if(dotest) then
|
||||
|
||||
call dump_test_value('U','evUGW correlation energy',EcRPA)
|
||||
call dump_test_value('U','evUGW HOMOa energy',eGW(nO(1),1))
|
||||
call dump_test_value('U','evUGW LUMOa energy',eGW(nO(1)+1,1))
|
||||
call dump_test_value('U','evUGW HOMOa energy',eGW(nO(2),2))
|
||||
call dump_test_value('U','evUGW LUMOa energy',eGW(nO(2)+1,2))
|
||||
|
||||
end if
|
||||
|
||||
end subroutine
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
|
||||
subroutine qsGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
|
||||
eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,EGHF,Ov,Or,T,V,Hc,ERI_AO, &
|
||||
ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
|
||||
@ -9,6 +9,8 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: dotest
|
||||
|
||||
integer,intent(in) :: maxSCF
|
||||
integer,intent(in) :: max_diis
|
||||
double precision,intent(in) :: thresh
|
||||
@ -437,4 +439,14 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
|
||||
|
||||
! end if
|
||||
|
||||
! Testing zone
|
||||
|
||||
if(dotest) then
|
||||
|
||||
call dump_test_value('G','qsGGW correlation energy',EcRPA)
|
||||
call dump_test_value('G','qsGGW HOMO energy',eGW(nO))
|
||||
call dump_test_value('G','qsGGW LUMO energy',eGW(nO+1))
|
||||
|
||||
end if
|
||||
|
||||
end subroutine
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
|
||||
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, &
|
||||
ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
|
||||
@ -9,6 +9,8 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: dotest
|
||||
|
||||
integer,intent(in) :: maxSCF
|
||||
integer,intent(in) :: max_diis
|
||||
double precision,intent(in) :: thresh
|
||||
@ -343,4 +345,14 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
|
||||
|
||||
end if
|
||||
|
||||
! Testing zone
|
||||
|
||||
if(dotest) then
|
||||
|
||||
call dump_test_value('R','qsRGW correlation energy',EcRPA)
|
||||
call dump_test_value('R','qsRGW HOMO energy',eGW(nO))
|
||||
call dump_test_value('R','qsRGW LUMO energy',eGW(nO+1))
|
||||
|
||||
end if
|
||||
|
||||
end subroutine
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
|
||||
subroutine qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
|
||||
eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
|
||||
dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
|
||||
|
||||
@ -9,6 +9,8 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: dotest
|
||||
|
||||
integer,intent(in) :: maxSCF
|
||||
integer,intent(in) :: max_diis
|
||||
double precision,intent(in) :: thresh
|
||||
@ -413,4 +415,16 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
|
||||
|
||||
end if
|
||||
|
||||
! Testing zone
|
||||
|
||||
if(dotest) then
|
||||
|
||||
call dump_test_value('U','qsUGW correlation energy',EcRPA)
|
||||
call dump_test_value('U','qsUGW HOMOa energy',eGW(nO(1),1))
|
||||
call dump_test_value('U','qsUGW LUMOa energy',eGW(nO(1)+1,1))
|
||||
call dump_test_value('U','qsUGW HOMOa energy',eGW(nO(2),2))
|
||||
call dump_test_value('U','qsUGW LUMOa energy',eGW(nO(2)+1,2))
|
||||
|
||||
end if
|
||||
|
||||
end subroutine
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,TDA_W)
|
||||
subroutine ufG0W0(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,TDA_W)
|
||||
|
||||
! Unfold G0W0 equations
|
||||
|
||||
@ -7,6 +7,8 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,TDA_W)
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: dotest
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine ufGW(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
|
||||
subroutine ufGW(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
|
||||
|
||||
! Unfold GW equations
|
||||
|
||||
@ -7,6 +7,8 @@ subroutine ufGW(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: dotest
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
|
Loading…
Reference in New Issue
Block a user