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renaming again

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This commit is contained in:
Pierre-Francois Loos 2023-07-12 22:56:20 +02:00
parent 76bc19504d
commit 69faf94a4f
13 changed files with 66 additions and 77 deletions
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4
src/CI/CIS.f90
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@ -55,7 +55,7 @@ subroutine CIS(singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF)
call diagonalize_matrix(nS,A,Omega) call diagonalize_matrix(nS,A,Omega)
call print_excitation('CIS ',ispin,nS,Omega) call print_excitation('CIS ',ispin,nS,Omega)
call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega,transpose(A),transpose(A)) call print_transition_vectors_ph(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega,transpose(A),transpose(A))
if(dump_trans) then if(dump_trans) then
print*,'Singlet CIS transition vectors' print*,'Singlet CIS transition vectors'
@ -83,7 +83,7 @@ subroutine CIS(singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF)
call diagonalize_matrix(nS,A,Omega) call diagonalize_matrix(nS,A,Omega)
call print_excitation('CIS ',ispin,nS,Omega) call print_excitation('CIS ',ispin,nS,Omega)
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega,transpose(A),transpose(A)) call print_transition_vectors_ph(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega,transpose(A),transpose(A))
if(dump_trans) then if(dump_trans) then
print*,'Triplet CIS transition vectors' print*,'Triplet CIS transition vectors'

45
src/GF/GF2_phBSE2.f90
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@ -29,12 +29,12 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,n
! Local variables ! Local variables
integer :: ispin integer :: ispin
double precision,allocatable :: OmBSE(:,:) double precision,allocatable :: OmBSE(:)
double precision,allocatable :: XpY(:,:,:) double precision,allocatable :: XpY(:,:)
double precision,allocatable :: XmY(:,:,:) double precision,allocatable :: XmY(:,:)
double precision :: rho double precision :: rho
double precision,allocatable :: A_sta(:,:,:) double precision,allocatable :: A_sta(:,:)
double precision,allocatable :: B_sta(:,:,:) double precision,allocatable :: B_sta(:,:)
! Output variables ! Output variables
@ -42,8 +42,7 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,n
! Memory allocation ! Memory allocation
allocate(OmBSE(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin), & allocate(OmBSE(nS),XpY(nS,nS),XmY(nS,nS),A_sta(nS,nS),B_sta(nS,nS))
A_sta(nS,nS,nspin),B_sta(nS,nS,nspin))
!------------------- !-------------------
! Singlet manifold ! Singlet manifold
@ -56,15 +55,14 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,n
! Compute static kernel ! Compute static kernel
call GF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,A_sta(:,:,ispin)) call GF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,A_sta)
if(.not.TDA) call GF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_sta(:,:,ispin)) if(.not.TDA) call GF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_sta)
! Compute BSE2 excitation energies ! Compute BSE2 excitation energies
call linear_response_BSE(ispin,.false.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI,-A_sta(:,:,ispin),-B_sta(:,:,ispin), & call linear_response_BSE(ispin,.false.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI,-A_sta,-B_sta,EcBSE(ispin),OmBSE,XpY,XmY)
EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) call print_excitation('BSE2 ',ispin,nS,OmBSE)
call print_excitation('BSE2 ',ispin,nS,OmBSE(:,ispin)) call print_transition_vectors_ph(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY)
call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
! Compute dynamic correction for BSE via perturbation theory ! Compute dynamic correction for BSE via perturbation theory
@ -74,11 +72,10 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,n
if(evDyn) then if(evDyn) then
call GF2_phBSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, & call GF2_phBSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) A_sta,B_sta,OmBSE,XpY,XmY)
else else
call GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, & call GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF,A_sta,B_sta,OmBSE,XpY,XmY)
A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
end if end if
@ -97,15 +94,14 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,n
! Compute static kernel ! Compute static kernel
call GF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,A_sta(:,:,ispin)) call GF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,A_sta)
if(.not.TDA) call GF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_sta(:,:,ispin)) if(.not.TDA) call GF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_sta)
! Compute BSE2 excitation energies ! Compute BSE2 excitation energies
call linear_response_BSE(ispin,.false.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI,-A_sta(:,:,ispin),-B_sta(:,:,ispin), & call linear_response_BSE(ispin,.false.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI,-A_sta,-B_sta,EcBSE(ispin),OmBSE,XpY,XmY)
EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) call print_excitation('BSE2 ',ispin,nS,OmBSE)
call print_excitation('BSE2 ',ispin,nS,OmBSE(:,ispin)) call print_transition_vectors_ph(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY)
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
! Compute dynamic correction for BSE via perturbation theory ! Compute dynamic correction for BSE via perturbation theory
@ -114,11 +110,10 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,n
if(evDyn) then if(evDyn) then
call GF2_phBSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, & call GF2_phBSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) A_sta,B_sta,OmBSE,XpY,XmY)
else else
call GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, & call GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF,A_sta,B_sta,OmBSE,XpY,XmY)
A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
end if end if

2
src/GF/GF2_phBSE2_dynamic_perturbation.f90
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@ -59,7 +59,7 @@ subroutine GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ER
! Print main components of transition vectors ! Print main components of transition vectors
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY) call print_transition_vectors_ph(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY)
gapGF = eGF(nO+1) - eGF(nO) gapGF = eGF(nO+1) - eGF(nO)

2
src/GF/GF2_phBSE2_dynamic_perturbation_iterative.f90
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@ -62,7 +62,7 @@ subroutine GF2_phBSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,n
! Print main components of transition vectors ! Print main components of transition vectors
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,OmBSE,XpY,XmY) call print_transition_vectors_ph(.false.,nBas,nC,nO,nV,nR,nS,OmBSE,XpY,XmY)
if(dTDA) then if(dTDA) then
write(*,*) write(*,*)

4
src/GT/GTpp_phBSE.f90
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@ -112,7 +112,7 @@ subroutine GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,n
EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin)) call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin))
call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) call print_transition_vectors_ph(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
if(dBSE) then if(dBSE) then
@ -148,7 +148,7 @@ subroutine GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,n
call linear_response_BSE(ispin,.false.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TAaa-TAab,TBaa-TBab, & call linear_response_BSE(ispin,.false.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TAaa-TAab,TBaa-TBab, &
EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin)) call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin))
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) call print_transition_vectors_ph(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
if(dBSE) then if(dBSE) then

31
src/GW/GW_phBSE.f90
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@ -39,9 +39,9 @@ subroutine GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,n
double precision,allocatable :: XmY_RPA(:,:) double precision,allocatable :: XmY_RPA(:,:)
double precision,allocatable :: rho_RPA(:,:,:) double precision,allocatable :: rho_RPA(:,:,:)
double precision,allocatable :: OmBSE(:,:) double precision,allocatable :: OmBSE(:)
double precision,allocatable :: XpY_BSE(:,:,:) double precision,allocatable :: XpY_BSE(:,:)
double precision,allocatable :: XmY_BSE(:,:,:) double precision,allocatable :: XmY_BSE(:,:)
double precision,allocatable :: KA_sta(:,:) double precision,allocatable :: KA_sta(:,:)
double precision,allocatable :: KB_sta(:,:) double precision,allocatable :: KB_sta(:,:)
@ -57,7 +57,7 @@ subroutine GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,n
! Memory allocation ! Memory allocation
allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS), & allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS), &
KA_sta(nS,nS),KB_sta(nS,nS),OmBSE(nS,nspin),XpY_BSE(nS,nS,nspin),XmY_BSE(nS,nS,nspin)) KA_sta(nS,nS),KB_sta(nS,nS),OmBSE(nS),XpY_BSE(nS,nS),XmY_BSE(nS,nS))
!--------------------------------- !---------------------------------
! Compute (singlet) RPA screening ! Compute (singlet) RPA screening
@ -100,10 +100,9 @@ subroutine GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,n
! Compute BSE excitation energies ! Compute BSE excitation energies
call linear_response_BSE(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,KA_sta-KA2_sta,KB_sta-KB2_sta, & call linear_response_BSE(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,KA_sta-KA2_sta,KB_sta-KB2_sta, &
EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE)
call print_excitation('BSE@GW ',ispin,nS,OmBSE(:,ispin)) call print_excitation('BSE@GW ',ispin,nS,OmBSE)
call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int, & call print_transition_vectors_ph(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE)
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
!------------------------------------------------- !-------------------------------------------------
! Compute the dynamical screening at the BSE level ! Compute the dynamical screening at the BSE level
@ -116,11 +115,11 @@ subroutine GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,n
if(evDyn) then if(evDyn) then
call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int,OmRPA,rho_RPA, & call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int,OmRPA,rho_RPA, &
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) OmBSE,XpY_BSE,XmY_BSE)
else else
call Bethe_Salpeter_dynamic_perturbation(BSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,dipole_int,OmRPA,rho_RPA, & call Bethe_Salpeter_dynamic_perturbation(BSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,dipole_int,OmRPA,rho_RPA, &
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),W(:,:,:,:),KA2_sta) OmBSE,XpY_BSE,XmY_BSE,W,KA2_sta)
end if end if
end if end if
@ -138,11 +137,9 @@ subroutine GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,n
! Compute BSE excitation energies ! Compute BSE excitation energies
call linear_response_BSE(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,KA_sta,KB_sta, & call linear_response_BSE(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,KA_sta,KB_sta,EcBSE,OmBSE,XpY_BSE,XmY_BSE)
EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) call print_excitation('BSE@GW ',ispin,nS,OmBSE)
call print_excitation('BSE@GW ',ispin,nS,OmBSE(:,ispin)) call print_transition_vectors_ph(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE)
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int, &
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
!------------------------------------------------- !-------------------------------------------------
! Compute the dynamical screening at the BSE level ! Compute the dynamical screening at the BSE level
@ -155,11 +152,11 @@ subroutine GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,n
if(evDyn) then if(evDyn) then
call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int,OmRPA,rho_RPA, & call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int,OmRPA,rho_RPA, &
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) OmBSE,XpY_BSE,XmY_BSE)
else else
call Bethe_Salpeter_dynamic_perturbation(BSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,dipole_int,OmRPA,rho_RPA, & call Bethe_Salpeter_dynamic_perturbation(BSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,dipole_int,OmRPA,rho_RPA, &
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),W(:,:,:,:),KA2_sta) OmBSE,XpY_BSE,XmY_BSE,W,KA2_sta)
end if end if
end if end if

31
src/GW/XBSE.f90
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@ -37,9 +37,9 @@ subroutine XBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
double precision,allocatable :: XmY_RPA(:,:) double precision,allocatable :: XmY_RPA(:,:)
double precision,allocatable :: rho_RPA(:,:,:) double precision,allocatable :: rho_RPA(:,:,:)
double precision,allocatable :: OmBSE(:,:) double precision,allocatable :: OmBSE(:)
double precision,allocatable :: XpY_BSE(:,:,:) double precision,allocatable :: XpY_BSE(:,:)
double precision,allocatable :: XmY_BSE(:,:,:) double precision,allocatable :: XmY_BSE(:,:)
double precision,allocatable :: KA_sta(:,:) double precision,allocatable :: KA_sta(:,:)
double precision,allocatable :: KB_sta(:,:) double precision,allocatable :: KB_sta(:,:)
@ -54,7 +54,7 @@ subroutine XBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
! Memory allocation ! Memory allocation
allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS),KA_sta(nS,nS), & allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS),KA_sta(nS,nS), &
KB_sta(nS,nS),KA2_sta(nS,nS),OmBSE(nS,nspin),XpY_BSE(nS,nS,nspin),XmY_BSE(nS,nS,nspin)) KB_sta(nS,nS),KA2_sta(nS,nS),OmBSE(nS),XpY_BSE(nS,nS),XmY_BSE(nS,nS))
KA2_sta(:,:) = 0d0 KA2_sta(:,:) = 0d0
@ -82,11 +82,10 @@ subroutine XBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
! Compute BSE excitation energies ! Compute BSE excitation energies
call linear_response_BSE(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,KA_sta,KB_sta, & call linear_response_BSE(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,KA_sta,KB_sta,EcBSE(ispin), &
EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) OmBSE,XpY_BSE,XmY_BSE)
call print_excitation('BSE@GW ',ispin,nS,OmBSE(:,ispin)) call print_excitation('BSE@GW ',ispin,nS,OmBSE)
call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int, & call print_transition_vectors_ph(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE)
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
!------------------------------------------------- !-------------------------------------------------
! Compute the dynamical screening at the BSE level ! Compute the dynamical screening at the BSE level
@ -95,7 +94,7 @@ subroutine XBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
if(dBSE) then if(dBSE) then
call Bethe_Salpeter_dynamic_perturbation(.false.,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eW,dipole_int,OmRPA,rho_RPA, & call Bethe_Salpeter_dynamic_perturbation(.false.,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eW,dipole_int,OmRPA,rho_RPA, &
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),W(:,:,:,:),KA2_sta) OmBSE,XpY_BSE,XmY_BSE,W,KA2_sta)
end if end if
end if end if
@ -111,11 +110,9 @@ subroutine XBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
! Compute BSE excitation energies ! Compute BSE excitation energies
call linear_response_BSE(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,KA_sta,KB_sta, & call linear_response_BSE(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,KA_sta,KB_sta,EcBSE,OmBSE,XpY_BSE,XmY_BSE)
EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) call print_excitation('BSE@GW ',ispin,nS,OmBSE)
call print_excitation('BSE@GW ',ispin,nS,OmBSE(:,ispin)) call print_transition_vectors_ph(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE)
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int, &
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
!------------------------------------------------- !-------------------------------------------------
! Compute the dynamical screening at the BSE level ! Compute the dynamical screening at the BSE level
@ -125,8 +122,8 @@ subroutine XBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
! Compute dynamic correction for BSE via perturbation theory (iterative or renormalized) ! Compute dynamic correction for BSE via perturbation theory (iterative or renormalized)
call Bethe_Salpeter_dynamic_perturbation(.false.,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eW,dipole_int,OmRPA,rho_RPA, & call Bethe_Salpeter_dynamic_perturbation(.false.,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eW,dipole_int,OmRPA,rho_RPA, &
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),W(:,:,:,:),KA2_sta) OmBSE,XpY_BSE,XmY_BSE,W,KA2_sta)
end if end if

4
src/LR/oscillator_strength.f90 → src/LR/oscillator_strength_ph.f90
View File

@ -1,4 +1,4 @@
subroutine oscillator_strength(nBas,nC,nO,nV,nR,nS,maxS,dipole_int,Omega,XpY,XmY,os) subroutine oscillator_strength_ph(nBas,nC,nO,nV,nR,nS,maxS,dipole_int,Omega,XpY,XmY,os)
! Compute linear response ! Compute linear response
@ -68,4 +68,4 @@ subroutine oscillator_strength(nBas,nC,nO,nV,nR,nS,maxS,dipole_int,Omega,XpY,XmY
write(*,*) '---------------------------------------------------------------' write(*,*) '---------------------------------------------------------------'
write(*,*) write(*,*)
end subroutine oscillator_strength end subroutine

2
src/LR/oscillator_strength_pp.f90
View File

@ -122,4 +122,4 @@ subroutine oscillator_strength_pp(nBas,nC,nO,nV,nR,nOO,nVV,maxOO,maxVV,dipole_in
write(*,*) '---------------------------------------------------------------' write(*,*) '---------------------------------------------------------------'
write(*,*) write(*,*)
end subroutine oscillator_strength_pp end subroutine

6
src/LR/print_transition_vectors.f90 → src/LR/print_transition_vectors_ph.f90
View File

@ -1,4 +1,4 @@
subroutine print_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,Omega,XpY,XmY) subroutine print_transition_vectors_ph(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,Omega,XpY,XmY)
! Print transition vectors for linear response calculation ! Print transition vectors for linear response calculation
@ -37,7 +37,7 @@ subroutine print_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,
! Compute oscillator strengths ! Compute oscillator strengths
os(:) = 0d0 os(:) = 0d0
if(spin_allowed) call oscillator_strength(nBas,nC,nO,nV,nR,nS,maxS,dipole_int,Omega,XpY,XmY,os) if(spin_allowed) call oscillator_strength_ph(nBas,nC,nO,nV,nR,nS,maxS,dipole_int,Omega,XpY,XmY,os)
! Print details about excitations ! Print details about excitations
@ -83,4 +83,4 @@ subroutine print_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,
write(*,'(A30,F10.6)') 'Thomas-Reiche-Kuhn sum rule = ',sum(os(:)) write(*,'(A30,F10.6)') 'Thomas-Reiche-Kuhn sum rule = ',sum(os(:))
write(*,*) write(*,*)
end subroutine print_transition_vectors end subroutine

4
src/RPA/crRPA.f90
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@ -69,7 +69,7 @@ subroutine crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
call phLR(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,-1d0,eHF,ERI,EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) call phLR(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,-1d0,eHF,ERI,EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call print_excitation('crRPA@HF ',ispin,nS,Omega(:,ispin)) call print_excitation('crRPA@HF ',ispin,nS,Omega(:,ispin))
call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) call print_transition_vectors_ph(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
endif endif
@ -81,7 +81,7 @@ subroutine crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
call phLR(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,-1d0,eHF,ERI,EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) call phLR(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,-1d0,eHF,ERI,EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call print_excitation('crRPA@HF ',ispin,nS,Omega(:,ispin)) call print_excitation('crRPA@HF ',ispin,nS,Omega(:,ispin))
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) call print_transition_vectors_ph(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
endif endif

4
src/RPA/phRPA.f90
View File

@ -68,7 +68,7 @@ subroutine phRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
call phLR(ispin,.true.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,EcRPA(ispin),Om,XpY,XmY) call phLR(ispin,.true.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,EcRPA(ispin),Om,XpY,XmY)
call print_excitation('RPA@HF ',ispin,nS,Om) call print_excitation('RPA@HF ',ispin,nS,Om)
call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY) call print_transition_vectors_ph(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
endif endif
@ -80,7 +80,7 @@ subroutine phRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
call phLR(ispin,.true.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,EcRPA(ispin),Om,XpY,XmY) call phLR(ispin,.true.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,EcRPA(ispin),Om,XpY,XmY)
call print_excitation('RPA@HF ',ispin,nS,Om) call print_excitation('RPA@HF ',ispin,nS,Om)
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY) call print_transition_vectors_ph(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
endif endif

4
src/RPA/phRPAx.f90
View File

@ -69,7 +69,7 @@ subroutine phRPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,
call phLR(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,EcRPAx(ispin),Om,XpY,XmY) call phLR(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,EcRPAx(ispin),Om,XpY,XmY)
call print_excitation('RPAx@HF ',ispin,nS,Om) call print_excitation('RPAx@HF ',ispin,nS,Om)
call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY) call print_transition_vectors_ph(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
endif endif
@ -81,7 +81,7 @@ subroutine phRPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,
call phLR(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,EcRPAx(ispin),Om,XpY,XmY) call phLR(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,EcRPAx(ispin),Om,XpY,XmY)
call print_excitation('RPAx@HF ',ispin,nS,Om) call print_excitation('RPAx@HF ',ispin,nS,Om)
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY) call print_transition_vectors_ph(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
endif endif