diff --git a/src/GW/GW_phBSE.f90 b/src/GW/GW_phBSE.f90 index 0f0606f..152ad4d 100644 --- a/src/GW/GW_phBSE.f90 +++ b/src/GW/GW_phBSE.f90 @@ -103,7 +103,7 @@ subroutine GW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO, write(*,*) '*** Second-order BSE static kernel activated! ***' write(*,*) - call static_kernel_W(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,W) + call GW_phBSE_static_kernel(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,W) call GW_phBSE2_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,eW,W,KA_sta) if(.not.TDA) call GW_phBSE2_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,1d0,eW,W,KB_sta) diff --git a/src/GW/GW_phBSE_dynamic_perturbation.f90 b/src/GW/GW_phBSE_dynamic_perturbation.f90 index 64f85e7..77ec532 100644 --- a/src/GW/GW_phBSE_dynamic_perturbation.f90 +++ b/src/GW/GW_phBSE_dynamic_perturbation.f90 @@ -69,7 +69,7 @@ subroutine GW_phBSE_dynamic_perturbation(dophBSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,e write(*,*) allocate(W(nBas,nBas,nBas,nBas)) - call static_kernel_W(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,W) + call GW_phBSE_static_kernel(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,W) end if diff --git a/src/GW/static_screening_W.f90 b/src/GW/GW_phBSE_static_kernel.f90 similarity index 92% rename from src/GW/static_screening_W.f90 rename to src/GW/GW_phBSE_static_kernel.f90 index 9d9942e..1154f0a 100644 --- a/src/GW/static_screening_W.f90 +++ b/src/GW/GW_phBSE_static_kernel.f90 @@ -1,4 +1,4 @@ -subroutine static_kernel_W(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Om,rho,W) +subroutine GW_phBSE_static_kernel(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Om,rho,W) ! Compute the second-order static BSE kernel for the resonant block (only for singlets!) @@ -55,4 +55,4 @@ subroutine static_kernel_W(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Om,rho,W) enddo enddo -end subroutine static_kernel_W +end subroutine diff --git a/src/GW/UG0W0.f90 b/src/GW/UG0W0.f90 index 3b2e6a5..8f79754 100644 --- a/src/GW/UG0W0.f90 +++ b/src/GW/UG0W0.f90 @@ -231,4 +231,4 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons end if -end subroutine UG0W0 +end subroutine diff --git a/src/GW/evUGW.f90 b/src/GW/evUGW.f90 index e6a00f3..a64d939 100644 --- a/src/GW/evUGW.f90 +++ b/src/GW/evUGW.f90 @@ -276,4 +276,4 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W, end if -end subroutine evUGW +end subroutine diff --git a/src/GW/print_G0W0.f90 b/src/GW/print_G0W0.f90 index ec3f0a9..9b73a46 100644 --- a/src/GW/print_G0W0.f90 +++ b/src/GW/print_G0W0.f90 @@ -50,6 +50,4 @@ subroutine print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM) write(*,*)'-------------------------------------------------------------------------------' write(*,*) -end subroutine print_G0W0 - - +end subroutine diff --git a/src/GW/print_UG0W0.f90 b/src/GW/print_UG0W0.f90 index 4b45d70..9a3aa52 100644 --- a/src/GW/print_UG0W0.f90 +++ b/src/GW/print_UG0W0.f90 @@ -71,6 +71,4 @@ subroutine print_UG0W0(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM) -------------------------------------------------' write(*,*) -end subroutine print_UG0W0 - - +end subroutine diff --git a/src/GW/print_evGW.f90 b/src/GW/print_evGW.f90 index 02b7677..7b59667 100644 --- a/src/GW/print_evGW.f90 +++ b/src/GW/print_evGW.f90 @@ -58,4 +58,4 @@ subroutine print_evGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM) write(*,*)'-------------------------------------------------------------------------------' write(*,*) -end subroutine print_evGW +end subroutine diff --git a/src/GW/print_evUGW.f90 b/src/GW/print_evUGW.f90 index a4bf78a..2f08564 100644 --- a/src/GW/print_evUGW.f90 +++ b/src/GW/print_evUGW.f90 @@ -81,4 +81,4 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM) -------------------------------------------------' write(*,*) -end subroutine print_evUGW +end subroutine diff --git a/src/GW/print_qsGW.f90 b/src/GW/print_qsGW.f90 index 52702be..9baedef 100644 --- a/src/GW/print_qsGW.f90 +++ b/src/GW/print_qsGW.f90 @@ -118,4 +118,4 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,Ex endif -end subroutine print_qsGW +end subroutine diff --git a/src/GW/print_qsUGW.f90 b/src/GW/print_qsUGW.f90 index 9afcbde..c1a70aa 100644 --- a/src/GW/print_qsUGW.f90 +++ b/src/GW/print_qsUGW.f90 @@ -171,4 +171,4 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov, & endif -end subroutine print_qsUGW +end subroutine diff --git a/src/GW/qsUGW.f90 b/src/GW/qsUGW.f90 index dacdaaa..a24cca6 100644 --- a/src/GW/qsUGW.f90 +++ b/src/GW/qsUGW.f90 @@ -416,4 +416,4 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W, end if -end subroutine qsUGW +end subroutine diff --git a/src/GW/self_energy_exchange.f90 b/src/GW/self_energy_exchange.f90 index 09653f6..fcc1116 100644 --- a/src/GW/self_energy_exchange.f90 +++ b/src/GW/self_energy_exchange.f90 @@ -22,4 +22,4 @@ subroutine self_energy_exchange(nBas,c,P,ERI,SigX) SigX = matmul(transpose(c),matmul(SigX,c)) -end subroutine self_energy_exchange +end subroutine diff --git a/src/GW/self_energy_exchange_diag.f90 b/src/GW/self_energy_exchange_diag.f90 index eb0cebc..9ce9aca 100644 --- a/src/GW/self_energy_exchange_diag.f90 +++ b/src/GW/self_energy_exchange_diag.f90 @@ -40,4 +40,4 @@ subroutine self_energy_exchange_diag(nBas,c,P,ERI,SigX) deallocate(Fx) -end subroutine self_energy_exchange_diag +end subroutine diff --git a/src/GW/ufBSE.f90 b/src/GW/ufBSE.f90 index eaf2fa8..7034624 100644 --- a/src/GW/ufBSE.f90 +++ b/src/GW/ufBSE.f90 @@ -212,4 +212,4 @@ subroutine ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eGW) write(*,*)'-------------------------------------------' write(*,*) -end subroutine ufBSE +end subroutine diff --git a/src/GW/ufG0W0.f90 b/src/GW/ufG0W0.f90 index 03f64be..6153db3 100644 --- a/src/GW/ufG0W0.f90 +++ b/src/GW/ufG0W0.f90 @@ -378,4 +378,4 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,TDA_W) end if -end subroutine ufG0W0 +end subroutine diff --git a/src/GW/ufGW.f90 b/src/GW/ufGW.f90 index fe877e5..99497d3 100644 --- a/src/GW/ufGW.f90 +++ b/src/GW/ufGW.f90 @@ -200,8 +200,6 @@ subroutine ufGW(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) ! Dump results ! !--------------! - - write(*,*)'-------------------------------------------' write(*,*)' unfolded GW energies (eV) ' write(*,*)'-------------------------------------------' @@ -217,4 +215,4 @@ subroutine ufGW(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) write(*,*)'-------------------------------------------' write(*,*) -end subroutine ufGW +end subroutine