PTEROSOR/QuAcK
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cleanup

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This commit is contained in:
Pierre-Francois Loos 2024-09-19 20:38:18 +02:00
parent 486fde26d5
commit 27a1aaa5e9
2 changed files with 5 additions and 8 deletions
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9
src/AOtoMO/AOtoMO_ERI_RHF.f90
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@ -1,4 +1,4 @@
subroutine AOtoMO_ERI_RHF(nBas, nOrb, c, ERI_AO, ERI_MO) subroutine AOtoMO_ERI_RHF(nBas,nOrb,c,ERI_AO,ERI_MO)
! AO to MO transformation of two-electron integrals via the semi-direct O(N^5) algorithm ! AO to MO transformation of two-electron integrals via the semi-direct O(N^5) algorithm
@ -7,7 +7,8 @@ subroutine AOtoMO_ERI_RHF(nBas, nOrb, c, ERI_AO, ERI_MO)
! Input variables ! Input variables
integer,intent(in) :: nBas, nOrb integer,intent(in) :: nBas
integer,intent(in) :: nOrb
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
double precision,intent(in) :: c(nBas,nOrb) double precision,intent(in) :: c(nBas,nOrb)
@ -51,7 +52,3 @@ subroutine AOtoMO_ERI_RHF(nBas, nOrb, c, ERI_AO, ERI_MO)
deallocate(a2) deallocate(a2)
end subroutine end subroutine

4
src/GW/RGW.f90
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@ -132,7 +132,7 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,maxSCF,thresh,max_dii
call wall_time(start_GW) call wall_time(start_GW)
! TODO ! TODO
call ufRG0W0(dotest,TDA_W,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF) call ufRG0W0(dotest,TDA_W,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
call eomRG0W0(dotest,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF) ! call eomRG0W0(dotest,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
call wall_time(end_GW) call wall_time(end_GW)
t_GW = end_GW - start_GW t_GW = end_GW - start_GW
@ -187,7 +187,7 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,maxSCF,thresh,max_dii
call wall_time(start_GW) call wall_time(start_GW)
! call ccRGW(maxSCF,thresh,nBas,nOrb,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF) ! call ccRGW(maxSCF,thresh,nBas,nOrb,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
call ccRGW_mat(maxSCF,thresh,nBas,nOrb,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF) ! call ccRGW_mat(maxSCF,thresh,nBas,nOrb,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
call wall_time(end_GW) call wall_time(end_GW)
t_GW = end_GW - start_GW t_GW = end_GW - start_GW