diff --git a/input/methods b/input/methods index fc57f4c..979b54d 100644 --- a/input/methods +++ b/input/methods @@ -1,5 +1,5 @@ # RHF UHF KS MOM - T F F F + F F T F # MP2* MP3 MP2-F12 F F F # CCD pCCD DCD CCSD CCSD(T) @@ -13,7 +13,7 @@ # G0F2* evGF2* qsGF2* G0F3 evGF3 F F F F F # G0W0* evGW* qsGW* ufG0W0 ufGW - F F T F F + F F F F F # G0T0 evGT qsGT F F F # MCMP2 diff --git a/input/options b/input/options index a3a8628..ceeb2e0 100644 --- a/input/options +++ b/input/options @@ -5,7 +5,7 @@ # CC: maxSCF thresh DIIS n_diis 64 0.00001 T 5 # spin: TDA singlet triplet spin_conserved spin_flip - F T F T T + F T T T T # GF: maxSCF thresh DIIS n_diis lin eta renorm reg 256 0.00001 T 5 T 0.0 3 F # GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg @@ -15,6 +15,6 @@ # ACFDT: AC Kx XBS F F F # BSE: BSE dBSE dTDA evDyn - F T T F + T F T F # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/src/LR/linear_response_Tmatrix.f90 b/src/LR/linear_response_Tmatrix.f90 index c0a4acf..72d3750 100644 --- a/src/LR/linear_response_Tmatrix.f90 +++ b/src/LR/linear_response_Tmatrix.f90 @@ -42,8 +42,9 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda call linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,A) - if(ispin == 1) A(:,:) = A(:,:) + A_BSE(:,:) - if(ispin == 2) A(:,:) = A(:,:) - A_BSE(:,:) + A(:,:) = A(:,:) + A_BSE(:,:) +! if(ispin == 1) A(:,:) = A(:,:) + A_BSE(:,:) +! if(ispin == 2) A(:,:) = A(:,:) - A_BSE(:,:) ! print*,'A' ! call matout(nS,nS,A) @@ -64,8 +65,9 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda call linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B) - if(ispin == 1) B(:,:) = B(:,:) + B_BSE(:,:) - if(ispin == 2) B(:,:) = B(:,:) - B_BSE(:,:) + B(:,:) = B(:,:) + B_BSE(:,:) +! if(ispin == 1) B(:,:) = B(:,:) + B_BSE(:,:) +! if(ispin == 2) B(:,:) = B(:,:) - B_BSE(:,:) ! print*,'B' ! call matout(nS,nS,B) diff --git a/src/eDFT/UB88_gga_exchange_energy.f90 b/src/eDFT/B88_gga_exchange_energy.f90 similarity index 89% rename from src/eDFT/UB88_gga_exchange_energy.f90 rename to src/eDFT/B88_gga_exchange_energy.f90 index 2ecf64d..ed7e221 100644 --- a/src/eDFT/UB88_gga_exchange_energy.f90 +++ b/src/eDFT/B88_gga_exchange_energy.f90 @@ -1,4 +1,4 @@ -subroutine UB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex) +subroutine B88_gga_exchange_energy(nGrid,weight,rho,drho,Ex) ! Compute Becke's 88 GGA exchange energy @@ -45,4 +45,4 @@ subroutine UB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex) end do -end subroutine UB88_gga_exchange_energy +end subroutine B88_gga_exchange_energy diff --git a/src/eDFT/UB88_gga_exchange_potential.f90 b/src/eDFT/B88_gga_exchange_potential.f90 similarity index 94% rename from src/eDFT/UB88_gga_exchange_potential.f90 rename to src/eDFT/B88_gga_exchange_potential.f90 index fcec63c..02d2ca7 100644 --- a/src/eDFT/UB88_gga_exchange_potential.f90 +++ b/src/eDFT/B88_gga_exchange_potential.f90 @@ -1,4 +1,4 @@ -subroutine UB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx) +subroutine B88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx) ! Compute Becke's GGA exchange potential @@ -70,4 +70,4 @@ subroutine UB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx) end do end do -end subroutine UB88_gga_exchange_potential +end subroutine B88_gga_exchange_potential diff --git a/src/eDFT/UC16_lda_correlation_energy.f90 b/src/eDFT/C16_lda_correlation_energy.f90 similarity index 94% rename from src/eDFT/UC16_lda_correlation_energy.f90 rename to src/eDFT/C16_lda_correlation_energy.f90 index d069e4f..3b9df41 100644 --- a/src/eDFT/UC16_lda_correlation_energy.f90 +++ b/src/eDFT/C16_lda_correlation_energy.f90 @@ -1,4 +1,4 @@ -subroutine UC16_lda_correlation_energy(nGrid,weight,rho,Ec) +subroutine C16_lda_correlation_energy(nGrid,weight,rho,Ec) ! Compute unrestricted Chachiyo's LDA correlation energy @@ -90,4 +90,4 @@ subroutine UC16_lda_correlation_energy(nGrid,weight,rho,Ec) Ec(2) = Ec(2) - Ec(1) - Ec(3) -end subroutine UC16_lda_correlation_energy +end subroutine C16_lda_correlation_energy diff --git a/src/eDFT/UC16_lda_correlation_potential.f90 b/src/eDFT/C16_lda_correlation_potential.f90 similarity index 96% rename from src/eDFT/UC16_lda_correlation_potential.f90 rename to src/eDFT/C16_lda_correlation_potential.f90 index 43fa599..aa58e0b 100644 --- a/src/eDFT/UC16_lda_correlation_potential.f90 +++ b/src/eDFT/C16_lda_correlation_potential.f90 @@ -1,4 +1,4 @@ -subroutine UC16_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc) +subroutine C16_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc) ! Compute unrestricted LDA correlation potential @@ -128,4 +128,4 @@ include 'parameters.h' enddo enddo -end subroutine UC16_lda_correlation_potential +end subroutine C16_lda_correlation_potential diff --git a/src/eDFT/UCC_lda_exchange_derivative_discontinuity.f90 b/src/eDFT/CC_lda_exchange_derivative_discontinuity.f90 similarity index 95% rename from src/eDFT/UCC_lda_exchange_derivative_discontinuity.f90 rename to src/eDFT/CC_lda_exchange_derivative_discontinuity.f90 index 8da35b4..96e8f7c 100644 --- a/src/eDFT/UCC_lda_exchange_derivative_discontinuity.f90 +++ b/src/eDFT/CC_lda_exchange_derivative_discontinuity.f90 @@ -1,4 +1,4 @@ -subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,Cx_choice,doNcentered,ExDD) +subroutine CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,Cx_choice,doNcentered,ExDD) ! Compute the unrestricted version of the curvature-corrected exchange ensemble derivative @@ -158,4 +158,4 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,wei end do end do -end subroutine UCC_lda_exchange_derivative_discontinuity +end subroutine CC_lda_exchange_derivative_discontinuity diff --git a/src/eDFT/UCC_lda_exchange_energy.f90 b/src/eDFT/CC_lda_exchange_energy.f90 similarity index 93% rename from src/eDFT/UCC_lda_exchange_energy.f90 rename to src/eDFT/CC_lda_exchange_energy.f90 index 0a5b615..d4a07d0 100644 --- a/src/eDFT/UCC_lda_exchange_energy.f90 +++ b/src/eDFT/CC_lda_exchange_energy.f90 @@ -1,4 +1,4 @@ -subroutine UCC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex) +subroutine CC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex) ! Compute the unrestricted version of the curvature-corrected exchange functional @@ -107,4 +107,4 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice, enddo -end subroutine UCC_lda_exchange_energy +end subroutine CC_lda_exchange_energy diff --git a/src/eDFT/UCC_lda_exchange_individual_energy.f90 b/src/eDFT/CC_lda_exchange_individual_energy.f90 similarity index 93% rename from src/eDFT/UCC_lda_exchange_individual_energy.f90 rename to src/eDFT/CC_lda_exchange_individual_energy.f90 index 06835df..29b0778 100644 --- a/src/eDFT/UCC_lda_exchange_individual_energy.f90 +++ b/src/eDFT/CC_lda_exchange_individual_energy.f90 @@ -1,4 +1,4 @@ -subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho,Cx_choice,doNcentered,LZx,Ex) +subroutine CC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho,Cx_choice,doNcentered,LZx,Ex) ! Compute the unrestricted version of the curvature-corrected exchange functional @@ -128,4 +128,4 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho enddo -end subroutine UCC_lda_exchange_individual_energy +end subroutine CC_lda_exchange_individual_energy diff --git a/src/eDFT/UCC_lda_exchange_potential.f90 b/src/eDFT/CC_lda_exchange_potential.f90 similarity index 93% rename from src/eDFT/UCC_lda_exchange_potential.f90 rename to src/eDFT/CC_lda_exchange_potential.f90 index ea244a2..7cc753e 100644 --- a/src/eDFT/UCC_lda_exchange_potential.f90 +++ b/src/eDFT/CC_lda_exchange_potential.f90 @@ -1,4 +1,4 @@ -subroutine UCC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,Cx_choice,doNcentered,Fx) +subroutine CC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,Cx_choice,doNcentered,Fx) ! Compute the unrestricted version of the curvature-corrected exchange potential @@ -116,4 +116,4 @@ subroutine UCC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho enddo enddo -end subroutine UCC_lda_exchange_potential +end subroutine CC_lda_exchange_potential diff --git a/src/eDFT/UG96_gga_exchange_energy.f90 b/src/eDFT/G96_gga_exchange_energy.f90 similarity index 89% rename from src/eDFT/UG96_gga_exchange_energy.f90 rename to src/eDFT/G96_gga_exchange_energy.f90 index f09d2a7..93c3ece 100644 --- a/src/eDFT/UG96_gga_exchange_energy.f90 +++ b/src/eDFT/G96_gga_exchange_energy.f90 @@ -1,4 +1,4 @@ -subroutine UG96_gga_exchange_energy(nGrid,weight,rho,drho,Ex) +subroutine G96_gga_exchange_energy(nGrid,weight,rho,drho,Ex) ! Compute Gill's 96 GGA exchange energy @@ -45,4 +45,4 @@ subroutine UG96_gga_exchange_energy(nGrid,weight,rho,drho,Ex) end do -end subroutine UG96_gga_exchange_energy +end subroutine G96_gga_exchange_energy diff --git a/src/eDFT/UG96_gga_exchange_potential.f90 b/src/eDFT/G96_gga_exchange_potential.f90 similarity index 93% rename from src/eDFT/UG96_gga_exchange_potential.f90 rename to src/eDFT/G96_gga_exchange_potential.f90 index 4b28a3c..029354c 100644 --- a/src/eDFT/UG96_gga_exchange_potential.f90 +++ b/src/eDFT/G96_gga_exchange_potential.f90 @@ -1,4 +1,4 @@ -subroutine UG96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx) +subroutine G96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx) ! Compute Gill's GGA exchange poential @@ -61,4 +61,4 @@ subroutine UG96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx) enddo enddo -end subroutine UG96_gga_exchange_potential +end subroutine G96_gga_exchange_potential diff --git a/src/eDFT/ULYP_gga_correlation_energy.f90 b/src/eDFT/LYP_gga_correlation_energy.f90 similarity index 95% rename from src/eDFT/ULYP_gga_correlation_energy.f90 rename to src/eDFT/LYP_gga_correlation_energy.f90 index e0788b8..a86295a 100644 --- a/src/eDFT/ULYP_gga_correlation_energy.f90 +++ b/src/eDFT/LYP_gga_correlation_energy.f90 @@ -1,4 +1,4 @@ -subroutine ULYP_gga_correlation_energy(nGrid,weight,rho,drho,Ec) +subroutine LYP_gga_correlation_energy(nGrid,weight,rho,drho,Ec) ! Compute unrestricted LYP GGA correlation energy @@ -70,4 +70,4 @@ subroutine ULYP_gga_correlation_energy(nGrid,weight,rho,drho,Ec) end do -end subroutine ULYP_gga_correlation_energy +end subroutine LYP_gga_correlation_energy diff --git a/src/eDFT/ULYP_gga_correlation_potential.f90 b/src/eDFT/LYP_gga_correlation_potential.f90 similarity index 98% rename from src/eDFT/ULYP_gga_correlation_potential.f90 rename to src/eDFT/LYP_gga_correlation_potential.f90 index 702aba3..d30507d 100644 --- a/src/eDFT/ULYP_gga_correlation_potential.f90 +++ b/src/eDFT/LYP_gga_correlation_potential.f90 @@ -1,4 +1,4 @@ -subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc) +subroutine LYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc) ! Compute LYP correlation potential @@ -153,4 +153,4 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc) end do end do -end subroutine ULYP_gga_correlation_potential +end subroutine LYP_gga_correlation_potential diff --git a/src/eDFT/UPBE_gga_correlation_energy.f90 b/src/eDFT/PBE_gga_correlation_energy.f90 similarity index 97% rename from src/eDFT/UPBE_gga_correlation_energy.f90 rename to src/eDFT/PBE_gga_correlation_energy.f90 index 461e2bb..c93d812 100644 --- a/src/eDFT/UPBE_gga_correlation_energy.f90 +++ b/src/eDFT/PBE_gga_correlation_energy.f90 @@ -1,4 +1,4 @@ -subroutine UPBE_gga_correlation_energy(nGrid,weight,rho,drho,Ec) +subroutine PBE_gga_correlation_energy(nGrid,weight,rho,drho,Ec) ! Compute unrestricted PBE GGA correlation energy @@ -169,4 +169,4 @@ subroutine UPBE_gga_correlation_energy(nGrid,weight,rho,drho,Ec) Ec(2) = Ec(2) - Ec(1) - Ec(3) -end subroutine UPBE_gga_correlation_energy +end subroutine PBE_gga_correlation_energy diff --git a/src/eDFT/UPBE_gga_correlation_potential.f90 b/src/eDFT/PBE_gga_correlation_potential.f90 similarity index 93% rename from src/eDFT/UPBE_gga_correlation_potential.f90 rename to src/eDFT/PBE_gga_correlation_potential.f90 index af8794a..40e5f3d 100644 --- a/src/eDFT/UPBE_gga_correlation_potential.f90 +++ b/src/eDFT/PBE_gga_correlation_potential.f90 @@ -1,4 +1,4 @@ -subroutine UPBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc) +subroutine PBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc) ! Compute LYP correlation potential @@ -36,7 +36,7 @@ subroutine UPBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc) ! Compute matrix elements in the AO basis - call UPW92_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc) + call PW92_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc) do mu=1,nBas do nu=1,nBas @@ -85,4 +85,4 @@ subroutine UPBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc) end do end do -end subroutine UPBE_gga_correlation_potential +end subroutine PBE_gga_correlation_potential diff --git a/src/eDFT/UPBE_gga_exchange_energy.f90 b/src/eDFT/PBE_gga_exchange_energy.f90 similarity index 90% rename from src/eDFT/UPBE_gga_exchange_energy.f90 rename to src/eDFT/PBE_gga_exchange_energy.f90 index 0cc35bd..5c76336 100644 --- a/src/eDFT/UPBE_gga_exchange_energy.f90 +++ b/src/eDFT/PBE_gga_exchange_energy.f90 @@ -1,4 +1,4 @@ -subroutine UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex) +subroutine PBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex) ! Compute PBE GGA exchange energy @@ -46,4 +46,4 @@ subroutine UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex) end do -end subroutine UPBE_gga_exchange_energy +end subroutine PBE_gga_exchange_energy diff --git a/src/eDFT/UPBE_gga_exchange_potential.f90 b/src/eDFT/PBE_gga_exchange_potential.f90 similarity index 93% rename from src/eDFT/UPBE_gga_exchange_potential.f90 rename to src/eDFT/PBE_gga_exchange_potential.f90 index 866b90a..81a7687 100644 --- a/src/eDFT/UPBE_gga_exchange_potential.f90 +++ b/src/eDFT/PBE_gga_exchange_potential.f90 @@ -1,4 +1,4 @@ -subroutine UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx) +subroutine PBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx) ! Compute PBE GGA exchange potential @@ -64,4 +64,4 @@ subroutine UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx) end do end do -end subroutine UPBE_gga_exchange_potential +end subroutine PBE_gga_exchange_potential diff --git a/src/eDFT/UPW92_lda_correlation_energy.f90 b/src/eDFT/PW92_lda_correlation_energy.f90 similarity index 96% rename from src/eDFT/UPW92_lda_correlation_energy.f90 rename to src/eDFT/PW92_lda_correlation_energy.f90 index 9a70abc..7b13588 100644 --- a/src/eDFT/UPW92_lda_correlation_energy.f90 +++ b/src/eDFT/PW92_lda_correlation_energy.f90 @@ -1,4 +1,4 @@ -subroutine UPW92_lda_correlation_energy(nGrid,weight,rho,Ec) +subroutine PW92_lda_correlation_energy(nGrid,weight,rho,Ec) ! Compute unrestricted PW92 LDA correlation energy @@ -117,4 +117,4 @@ subroutine UPW92_lda_correlation_energy(nGrid,weight,rho,Ec) Ec(2) = Ec(2) - Ec(1) - Ec(3) -end subroutine UPW92_lda_correlation_energy +end subroutine PW92_lda_correlation_energy diff --git a/src/eDFT/UPW92_lda_correlation_potential.f90 b/src/eDFT/PW92_lda_correlation_potential.f90 similarity index 98% rename from src/eDFT/UPW92_lda_correlation_potential.f90 rename to src/eDFT/PW92_lda_correlation_potential.f90 index d63d9e4..32dad64 100644 --- a/src/eDFT/UPW92_lda_correlation_potential.f90 +++ b/src/eDFT/PW92_lda_correlation_potential.f90 @@ -1,4 +1,4 @@ -subroutine UPW92_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc) +subroutine PW92_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc) ! Compute unrestricted PW92 LDA correlation potential @@ -182,4 +182,4 @@ subroutine UPW92_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc) end do end do -end subroutine UPW92_lda_correlation_potential +end subroutine PW92_lda_correlation_potential diff --git a/src/eDFT/US51_lda_exchange_energy.f90 b/src/eDFT/S51_lda_exchange_energy.f90 similarity index 85% rename from src/eDFT/US51_lda_exchange_energy.f90 rename to src/eDFT/S51_lda_exchange_energy.f90 index aad5346..1173c4c 100644 --- a/src/eDFT/US51_lda_exchange_energy.f90 +++ b/src/eDFT/S51_lda_exchange_energy.f90 @@ -1,4 +1,4 @@ -subroutine US51_lda_exchange_energy(nGrid,weight,rho,Ex) +subroutine S51_lda_exchange_energy(nGrid,weight,rho,Ex) ! Compute Slater's LDA exchange energy @@ -31,4 +31,4 @@ subroutine US51_lda_exchange_energy(nGrid,weight,rho,Ex) enddo -end subroutine US51_lda_exchange_energy +end subroutine S51_lda_exchange_energy diff --git a/src/eDFT/US51_lda_exchange_individual_energy.f90 b/src/eDFT/S51_lda_exchange_individual_energy.f90 similarity index 90% rename from src/eDFT/US51_lda_exchange_individual_energy.f90 rename to src/eDFT/S51_lda_exchange_individual_energy.f90 index c91d9fc..7bb4313 100644 --- a/src/eDFT/US51_lda_exchange_individual_energy.f90 +++ b/src/eDFT/S51_lda_exchange_individual_energy.f90 @@ -1,4 +1,4 @@ -subroutine US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex) +subroutine S51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex) ! Compute the restricted version of Slater's LDA exchange individual energy @@ -58,4 +58,4 @@ subroutine US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex enddo -end subroutine US51_lda_exchange_individual_energy +end subroutine S51_lda_exchange_individual_energy diff --git a/src/eDFT/US51_lda_exchange_potential.f90 b/src/eDFT/S51_lda_exchange_potential.f90 similarity index 88% rename from src/eDFT/US51_lda_exchange_potential.f90 rename to src/eDFT/S51_lda_exchange_potential.f90 index 9c2bc0d..4c0978e 100644 --- a/src/eDFT/US51_lda_exchange_potential.f90 +++ b/src/eDFT/S51_lda_exchange_potential.f90 @@ -1,4 +1,4 @@ -subroutine US51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx) +subroutine S51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx) ! Compute Slater's LDA exchange potential @@ -42,4 +42,4 @@ subroutine US51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx) enddo enddo -end subroutine US51_lda_exchange_potential +end subroutine S51_lda_exchange_potential diff --git a/src/eDFT/UVWN3_lda_correlation_energy.f90 b/src/eDFT/VWN3_lda_correlation_energy.f90 similarity index 97% rename from src/eDFT/UVWN3_lda_correlation_energy.f90 rename to src/eDFT/VWN3_lda_correlation_energy.f90 index ff9d18e..b5b2aa5 100644 --- a/src/eDFT/UVWN3_lda_correlation_energy.f90 +++ b/src/eDFT/VWN3_lda_correlation_energy.f90 @@ -1,4 +1,4 @@ -subroutine UVWN3_lda_correlation_energy(nGrid,weight,rho,Ec) +subroutine VWN3_lda_correlation_energy(nGrid,weight,rho,Ec) ! Compute unrestricted VWN3 LDA correlation energy @@ -134,4 +134,4 @@ subroutine UVWN3_lda_correlation_energy(nGrid,weight,rho,Ec) Ec(2) = Ec(2) - Ec(1) - Ec(3) -end subroutine UVWN3_lda_correlation_energy +end subroutine VWN3_lda_correlation_energy diff --git a/src/eDFT/UVWN3_lda_correlation_individual_energy.f90 b/src/eDFT/VWN3_lda_correlation_individual_energy.f90 similarity index 97% rename from src/eDFT/UVWN3_lda_correlation_individual_energy.f90 rename to src/eDFT/VWN3_lda_correlation_individual_energy.f90 index d7e4363..5c90110 100644 --- a/src/eDFT/UVWN3_lda_correlation_individual_energy.f90 +++ b/src/eDFT/VWN3_lda_correlation_individual_energy.f90 @@ -1,4 +1,4 @@ -subroutine UVWN3_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,doNcentered,LZc,Ec) +subroutine VWN3_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,doNcentered,LZc,Ec) ! Compute VWN3 LDA correlation potential @@ -178,4 +178,4 @@ subroutine UVWN3_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,do end do -end subroutine UVWN3_lda_correlation_individual_energy +end subroutine VWN3_lda_correlation_individual_energy diff --git a/src/eDFT/UVWN3_lda_correlation_potential.f90 b/src/eDFT/VWN3_lda_correlation_potential.f90 similarity index 98% rename from src/eDFT/UVWN3_lda_correlation_potential.f90 rename to src/eDFT/VWN3_lda_correlation_potential.f90 index ce1c93a..2465cb7 100644 --- a/src/eDFT/UVWN3_lda_correlation_potential.f90 +++ b/src/eDFT/VWN3_lda_correlation_potential.f90 @@ -1,4 +1,4 @@ -subroutine UVWN3_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc) +subroutine VWN3_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc) ! Compute unrestricted VWN3 LDA correlation potential @@ -193,4 +193,4 @@ subroutine UVWN3_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc) end do end do -end subroutine UVWN3_lda_correlation_potential +end subroutine VWN3_lda_correlation_potential diff --git a/src/eDFT/UVWN5_lda_correlation_energy.f90 b/src/eDFT/VWN5_lda_correlation_energy.f90 similarity index 97% rename from src/eDFT/UVWN5_lda_correlation_energy.f90 rename to src/eDFT/VWN5_lda_correlation_energy.f90 index 85e50c7..4a6137e 100644 --- a/src/eDFT/UVWN5_lda_correlation_energy.f90 +++ b/src/eDFT/VWN5_lda_correlation_energy.f90 @@ -1,4 +1,4 @@ -subroutine UVWN5_lda_correlation_energy(nGrid,weight,rho,Ec) +subroutine VWN5_lda_correlation_energy(nGrid,weight,rho,Ec) ! Compute unrestricted VWN5 LDA correlation energy @@ -134,4 +134,4 @@ subroutine UVWN5_lda_correlation_energy(nGrid,weight,rho,Ec) Ec(2) = Ec(2) - Ec(1) - Ec(3) -end subroutine UVWN5_lda_correlation_energy +end subroutine VWN5_lda_correlation_energy diff --git a/src/eDFT/UVWN5_lda_correlation_individual_energy.f90 b/src/eDFT/VWN5_lda_correlation_individual_energy.f90 similarity index 97% rename from src/eDFT/UVWN5_lda_correlation_individual_energy.f90 rename to src/eDFT/VWN5_lda_correlation_individual_energy.f90 index 99b3159..d1330c0 100644 --- a/src/eDFT/UVWN5_lda_correlation_individual_energy.f90 +++ b/src/eDFT/VWN5_lda_correlation_individual_energy.f90 @@ -1,4 +1,4 @@ -subroutine UVWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZc,Ec) +subroutine VWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZc,Ec) ! Compute VWN5 LDA correlation potential @@ -181,4 +181,4 @@ subroutine UVWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZ end do -end subroutine UVWN5_lda_correlation_individual_energy +end subroutine VWN5_lda_correlation_individual_energy diff --git a/src/eDFT/UVWN5_lda_correlation_potential.f90 b/src/eDFT/VWN5_lda_correlation_potential.f90 similarity index 98% rename from src/eDFT/UVWN5_lda_correlation_potential.f90 rename to src/eDFT/VWN5_lda_correlation_potential.f90 index 0ffb8c0..48d6518 100644 --- a/src/eDFT/UVWN5_lda_correlation_potential.f90 +++ b/src/eDFT/VWN5_lda_correlation_potential.f90 @@ -1,4 +1,4 @@ -subroutine UVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc) +subroutine VWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc) ! Compute unrestricted VWN5 LDA correlation potential @@ -190,4 +190,4 @@ subroutine UVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc) end do end do -end subroutine UVWN5_lda_correlation_potential +end subroutine VWN5_lda_correlation_potential diff --git a/src/eDFT/UW38_lda_correlation_energy.f90 b/src/eDFT/W38_lda_correlation_energy.f90 similarity index 89% rename from src/eDFT/UW38_lda_correlation_energy.f90 rename to src/eDFT/W38_lda_correlation_energy.f90 index 391c8c7..4b97f23 100644 --- a/src/eDFT/UW38_lda_correlation_energy.f90 +++ b/src/eDFT/W38_lda_correlation_energy.f90 @@ -1,4 +1,4 @@ -subroutine UW38_lda_correlation_energy(nGrid,weight,rho,Ec) +subroutine W38_lda_correlation_energy(nGrid,weight,rho,Ec) ! Compute the unrestricted version of the Wigner's LDA correlation energy @@ -49,4 +49,4 @@ subroutine UW38_lda_correlation_energy(nGrid,weight,rho,Ec) Ec(2) = -4d0*a*Ec(2) -end subroutine UW38_lda_correlation_energy +end subroutine W38_lda_correlation_energy diff --git a/src/eDFT/UW38_lda_correlation_individual_energy.f90 b/src/eDFT/W38_lda_correlation_individual_energy.f90 similarity index 90% rename from src/eDFT/UW38_lda_correlation_individual_energy.f90 rename to src/eDFT/W38_lda_correlation_individual_energy.f90 index 6c859c2..2973185 100644 --- a/src/eDFT/UW38_lda_correlation_individual_energy.f90 +++ b/src/eDFT/W38_lda_correlation_individual_energy.f90 @@ -1,4 +1,4 @@ -subroutine UW38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec) +subroutine W38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec) ! Compute the unrestricted version of the Wigner's LDA individual energy @@ -59,4 +59,4 @@ subroutine UW38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec) Ec(2) = -4d0*a*Ec(2) -end subroutine UW38_lda_correlation_individual_energy +end subroutine W38_lda_correlation_individual_energy diff --git a/src/eDFT/UW38_lda_correlation_potential.f90 b/src/eDFT/W38_lda_correlation_potential.f90 similarity index 93% rename from src/eDFT/UW38_lda_correlation_potential.f90 rename to src/eDFT/W38_lda_correlation_potential.f90 index 8c1c200..5e7a865 100644 --- a/src/eDFT/UW38_lda_correlation_potential.f90 +++ b/src/eDFT/W38_lda_correlation_potential.f90 @@ -1,4 +1,4 @@ -subroutine UW38_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc) +subroutine W38_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc) ! Compute the unrestricted version of the Wigner's LDA correlation potential @@ -73,4 +73,4 @@ include 'parameters.h' Fc(:,:,:) = -4d0*a*Fc(:,:,:) -end subroutine UW38_lda_correlation_potential +end subroutine W38_lda_correlation_potential diff --git a/src/eDFT/allocate_grid.f90 b/src/eDFT/allocate_grid.f90 index 22ab6cf..9bd50d4 100644 --- a/src/eDFT/allocate_grid.f90 +++ b/src/eDFT/allocate_grid.f90 @@ -1,5 +1,4 @@ -subroutine allocate_grid(nNuc,ZNuc,max_ang_mom,min_exponent,max_exponent, & - radial_precision,nAng,nGrid) +subroutine allocate_grid(nNuc,ZNuc,max_ang_mom,min_exponent,max_exponent,radial_precision,nAng,nGrid) ! Allocate quadrature grid with numgrid (Radovan Bast) diff --git a/src/eDFT/unrestricted_auxiliary_energy.f90 b/src/eDFT/auxiliary_energy.f90 similarity index 90% rename from src/eDFT/unrestricted_auxiliary_energy.f90 rename to src/eDFT/auxiliary_energy.f90 index 00046e8..a5060f6 100644 --- a/src/eDFT/unrestricted_auxiliary_energy.f90 +++ b/src/eDFT/auxiliary_energy.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_auxiliary_energy(nBas,nEns,eps,occnum,Eaux) +subroutine auxiliary_energy(nBas,nEns,eps,occnum,Eaux) ! Compute the auxiliary KS energies @@ -52,4 +52,4 @@ subroutine unrestricted_auxiliary_energy(nBas,nEns,eps,occnum,Eaux) end do -end subroutine unrestricted_auxiliary_energy +end subroutine auxiliary_energy diff --git a/src/eDFT/unrestricted_correlation_derivative_discontinuity.f90 b/src/eDFT/correlation_derivative_discontinuity.f90 similarity index 58% rename from src/eDFT/unrestricted_correlation_derivative_discontinuity.f90 rename to src/eDFT/correlation_derivative_discontinuity.f90 index 38e8d1c..9bcd1bf 100644 --- a/src/eDFT/unrestricted_correlation_derivative_discontinuity.f90 +++ b/src/eDFT/correlation_derivative_discontinuity.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,Ec) +subroutine correlation_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,Ec) ! Compute the correlation part of the derivative discontinuity @@ -34,26 +34,26 @@ subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns, case(1) - call unrestricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec) + call lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec) ! GGA functionals case(2) - call unrestricted_gga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec) + call gga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec) ! MGGA functionals case(3) - call unrestricted_mgga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec) + call mgga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec) ! Hybrid functionals case(4) - call unrestricted_hybrid_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec) + call hybrid_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec) end select -end subroutine unrestricted_correlation_derivative_discontinuity +end subroutine correlation_derivative_discontinuity diff --git a/src/eDFT/unrestricted_correlation_energy.f90 b/src/eDFT/correlation_energy.f90 similarity index 62% rename from src/eDFT/unrestricted_correlation_energy.f90 rename to src/eDFT/correlation_energy.f90 index 61e8ee5..4763db3 100644 --- a/src/eDFT/unrestricted_correlation_energy.f90 +++ b/src/eDFT/correlation_energy.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,drho,Ec) +subroutine correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,drho,Ec) ! Compute the unrestricted version of the correlation energy @@ -34,26 +34,26 @@ subroutine unrestricted_correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,d case(1) - call unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec) + call lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec) ! GGA functionals case(2) - call unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec) + call gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec) ! MGGA functionals case(3) - call unrestricted_mgga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec) + call mgga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec) ! Hybrid functionals case(4) - call unrestricted_hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec) + call hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec) end select -end subroutine unrestricted_correlation_energy +end subroutine correlation_energy diff --git a/src/eDFT/unrestricted_correlation_individual_energy.f90 b/src/eDFT/correlation_individual_energy.f90 similarity index 75% rename from src/eDFT/unrestricted_correlation_individual_energy.f90 rename to src/eDFT/correlation_individual_energy.f90 index a7f96be..074870e 100644 --- a/src/eDFT/unrestricted_correlation_individual_energy.f90 +++ b/src/eDFT/correlation_individual_energy.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight, & +subroutine correlation_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight, & rhow,drhow,rho,drho,LZc,Ec) ! Compute the correlation energy of individual states @@ -37,7 +37,7 @@ subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns case(1) - call unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,LZc,Ec) + call lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,LZc,Ec) ! GGA functionals @@ -55,8 +55,8 @@ subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns case(4) - call unrestricted_hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZc,Ec) + call hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZc,Ec) end select -end subroutine unrestricted_correlation_individual_energy +end subroutine correlation_individual_energy diff --git a/src/eDFT/unrestricted_correlation_potential.f90 b/src/eDFT/correlation_potential.f90 similarity index 66% rename from src/eDFT/unrestricted_correlation_potential.f90 rename to src/eDFT/correlation_potential.f90 index 9a488ed..5e1256b 100644 --- a/src/eDFT/unrestricted_correlation_potential.f90 +++ b/src/eDFT/correlation_potential.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc) +subroutine correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc) ! Compute the correlation potential @@ -43,26 +43,26 @@ subroutine unrestricted_correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nB case(1) - call unrestricted_lda_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,Fc) + call lda_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,Fc) ! GGA functionals case(2) - call unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc) + call gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc) ! MGGA functionals case(3) - call unrestricted_mgga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc) + call mgga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc) ! Hybrid functionals case(4) - call unrestricted_hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc) + call hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc) end select -end subroutine unrestricted_correlation_potential +end subroutine correlation_potential diff --git a/src/eDFT/unrestricted_density_matrix.f90 b/src/eDFT/density_matrix.f90 similarity index 90% rename from src/eDFT/unrestricted_density_matrix.f90 rename to src/eDFT/density_matrix.f90 index 02f1d22..eba8714 100644 --- a/src/eDFT/unrestricted_density_matrix.f90 +++ b/src/eDFT/density_matrix.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_density_matrix(nBas,nEns,c,P,occnum) +subroutine density_matrix(nBas,nEns,c,P,occnum) ! Calculate density matrices @@ -45,4 +45,4 @@ subroutine unrestricted_density_matrix(nBas,nEns,c,P,occnum) -end subroutine unrestricted_density_matrix +end subroutine density_matrix diff --git a/src/eDFT/eDFT_UKS.f90 b/src/eDFT/eDFT_UKS.f90 index f4a20e8..663b981 100644 --- a/src/eDFT/eDFT_UKS.f90 +++ b/src/eDFT/eDFT_UKS.f90 @@ -184,7 +184,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max ! Compute density matrix !------------------------------------------------------------------------ - call unrestricted_density_matrix(nBas,nEns,c(:,:,:),P(:,:,:,:),occnum(:,:,:)) + call density_matrix(nBas,nEns,c(:,:,:),P(:,:,:,:),occnum(:,:,:)) ! Weight-dependent density matrix @@ -236,20 +236,20 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max ! Compute Hartree potential do ispin=1,nspin - call unrestricted_hartree_potential(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin)) + call hartree_potential(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin)) end do ! Compute exchange potential do ispin=1,nspin - call unrestricted_exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, & + call exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, & Pw(:,:,ispin),ERI,AO,dAO,rhow(:,ispin),drhow(:,:,ispin), & Cx_choice,doNcentered,Fx(:,:,ispin),FxHF(:,:,ispin)) end do ! Compute correlation potential - call unrestricted_correlation_potential(c_rung,c_DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rhow,drhow,Fc) + call correlation_potential(c_rung,c_DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rhow,drhow,Fc) ! Build Fock operator @@ -314,19 +314,19 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max ! Hartree energy - call unrestricted_hartree_energy(nBas,Pw,J,EH) + call hartree_energy(nBas,Pw,J,EH) ! Exchange energy do ispin=1,nspin - call unrestricted_exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, & + call exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, & Pw(:,:,ispin),FxHF(:,:,ispin),rhow(:,ispin),drhow(:,:,ispin), & Cx_choice,doNcentered,Ex(ispin)) end do ! Correlation energy - call unrestricted_correlation_energy(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,Ec) + call correlation_energy(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,Ec) ! Total energy @@ -377,7 +377,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max ! Compute individual energies from ensemble energy !------------------------------------------------------------------------ - call unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, & + call individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, & AO,dAO,T,V,ERI,ENuc,eKS,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,occnum,Cx_choice,doNcentered,Ew) end subroutine eDFT_UKS diff --git a/src/eDFT/unrestricted_exchange_derivative_discontinuity.f90 b/src/eDFT/exchange_derivative_discontinuity.f90 similarity index 66% rename from src/eDFT/unrestricted_exchange_derivative_discontinuity.f90 rename to src/eDFT/exchange_derivative_discontinuity.f90 index c465f8b..68d400a 100644 --- a/src/eDFT/unrestricted_exchange_derivative_discontinuity.f90 +++ b/src/eDFT/exchange_derivative_discontinuity.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,drhow,& +subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,drhow,& Cx_choice,doNcentered,ExDD) ! Compute the exchange part of the derivative discontinuity @@ -40,27 +40,27 @@ subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC case(1) - call unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),& + call lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),& rhow(:),Cx_choice,doNcentered,ExDD(:)) ! GGA functionals case(2) - call unrestricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:)) + call gga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:)) ! MGGA functionals case(3) - call unrestricted_mgga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:)) + call mgga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:)) ! Hybrid functionals case(4) - call unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),& + call hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),& rhow(:),Cx_choice,doNcentered,ExDD(:)) end select -end subroutine unrestricted_exchange_derivative_discontinuity +end subroutine exchange_derivative_discontinuity diff --git a/src/eDFT/unrestricted_exchange_energy.f90 b/src/eDFT/exchange_energy.f90 similarity index 69% rename from src/eDFT/unrestricted_exchange_energy.f90 rename to src/eDFT/exchange_energy.f90 index d61199b..558a4d9 100644 --- a/src/eDFT/unrestricted_exchange_energy.f90 +++ b/src/eDFT/exchange_energy.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, & +subroutine exchange_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, & rho,drho,Cx_choice,doNcentered,Ex) ! Compute the exchange energy @@ -43,27 +43,27 @@ subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC, case(1) - call unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex) + call lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex) ! GGA functionals case(2) - call unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex) + call gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex) ! MGGA functionals case(3) - call unrestricted_mgga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex) + call mgga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex) ! Hybrid functionals case(4) - call unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, & + call hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, & rho,drho,Cx_choice,doNcentered,Ex) end select -end subroutine unrestricted_exchange_energy +end subroutine exchange_energy diff --git a/src/eDFT/unrestricted_exchange_individual_energy.f90 b/src/eDFT/exchange_individual_energy.f90 similarity index 72% rename from src/eDFT/unrestricted_exchange_individual_energy.f90 rename to src/eDFT/exchange_individual_energy.f90 index bb29a17..63a025f 100644 --- a/src/eDFT/unrestricted_exchange_individual_energy.f90 +++ b/src/eDFT/exchange_individual_energy.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, & +subroutine exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, & ERI,Pw,rhow,drhow,P,rho,drho,Cx_choice,doNcentered,LZx,Ex) ! Compute the exchange individual energy @@ -45,27 +45,27 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE case(1) - call unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,& + call lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,& rhow,rho,Cx_choice,doNcentered,LZx,Ex) ! GGA functionals case(2) - call unrestricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex) + call gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex) ! MGGA functionals case(3) - call unrestricted_mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex) + call mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex) ! Hybrid functionals case(4) - call unrestricted_hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,ERI,Pw,rhow,drhow,P,rho,drho,LZx,Ex) + call hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,ERI,Pw,rhow,drhow,P,rho,drho,LZx,Ex) end select -end subroutine unrestricted_exchange_individual_energy +end subroutine exchange_individual_energy diff --git a/src/eDFT/unrestricted_exchange_potential.f90 b/src/eDFT/exchange_potential.f90 similarity index 75% rename from src/eDFT/unrestricted_exchange_potential.f90 rename to src/eDFT/exchange_potential.f90 index 9012c43..c37ace9 100644 --- a/src/eDFT/unrestricted_exchange_potential.f90 +++ b/src/eDFT/exchange_potential.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, & +subroutine exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, & ERI,AO,dAO,rho,drho,Cx_choice,doNcentered,Fx,FxHF) ! Compute the exchange potential @@ -52,28 +52,28 @@ subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nCC,a case(1) - call unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,& + call lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,& Cx_choice,doNcentered,Fx) ! GGA functionals case(2) - call unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx) + call gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx) ! MGGA functionals case(3) - call unrestricted_mgga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx) + call mgga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx) ! Hybrid functionals case(4) - call unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, & + call hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, & ERI,AO,dAO,rho,drho,Cx_choice,doNcentered,Fx,FxHF) end select -end subroutine unrestricted_exchange_potential +end subroutine exchange_potential diff --git a/src/eDFT/unrestricted_fock_exchange_energy.f90 b/src/eDFT/fock_exchange_energy.f90 similarity index 79% rename from src/eDFT/unrestricted_fock_exchange_energy.f90 rename to src/eDFT/fock_exchange_energy.f90 index fca45fa..17e7d49 100644 --- a/src/eDFT/unrestricted_fock_exchange_energy.f90 +++ b/src/eDFT/fock_exchange_energy.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_fock_exchange_energy(nBas,P,Fx,Ex) +subroutine fock_exchange_energy(nBas,P,Fx,Ex) ! Compute the (exact) Fock exchange energy @@ -22,4 +22,4 @@ subroutine unrestricted_fock_exchange_energy(nBas,P,Fx,Ex) Ex = 0.5d0*trace_matrix(nBas,matmul(P,Fx)) -end subroutine unrestricted_fock_exchange_energy +end subroutine fock_exchange_energy diff --git a/src/eDFT/unrestricted_fock_exchange_individual_energy.f90 b/src/eDFT/fock_exchange_individual_energy.f90 similarity index 81% rename from src/eDFT/unrestricted_fock_exchange_individual_energy.f90 rename to src/eDFT/fock_exchange_individual_energy.f90 index 06cf7c3..560576f 100644 --- a/src/eDFT/unrestricted_fock_exchange_individual_energy.f90 +++ b/src/eDFT/fock_exchange_individual_energy.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_fock_exchange_individual_energy(nBas,nEns,Pw,P,ERI,LZx,Ex) +subroutine fock_exchange_individual_energy(nBas,nEns,Pw,P,ERI,LZx,Ex) ! Compute the HF individual energy in the unrestricted formalism @@ -32,7 +32,7 @@ subroutine unrestricted_fock_exchange_individual_energy(nBas,nEns,Pw,P,ERI,LZx,E do ispin=1,nspin - call unrestricted_fock_exchange_potential(nBas,Pw(:,:,ispin),ERI,Fx(:,:,ispin)) + call fock_exchange_potential(nBas,Pw(:,:,ispin),ERI,Fx(:,:,ispin)) LZx(ispin) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,ispin),Fx(:,:,ispin))) @@ -43,4 +43,4 @@ subroutine unrestricted_fock_exchange_individual_energy(nBas,nEns,Pw,P,ERI,LZx,E end do -end subroutine unrestricted_fock_exchange_individual_energy +end subroutine fock_exchange_individual_energy diff --git a/src/eDFT/unrestricted_fock_exchange_potential.f90 b/src/eDFT/fock_exchange_potential.f90 similarity index 83% rename from src/eDFT/unrestricted_fock_exchange_potential.f90 rename to src/eDFT/fock_exchange_potential.f90 index acb0ef7..f1b23f9 100644 --- a/src/eDFT/unrestricted_fock_exchange_potential.f90 +++ b/src/eDFT/fock_exchange_potential.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_fock_exchange_potential(nBas,P,ERI,Fx) +subroutine fock_exchange_potential(nBas,P,ERI,Fx) ! Compute the Fock exchange potential @@ -31,4 +31,4 @@ subroutine unrestricted_fock_exchange_potential(nBas,P,ERI,Fx) enddo enddo -end subroutine unrestricted_fock_exchange_potential +end subroutine fock_exchange_potential diff --git a/src/eDFT/unrestricted_gga_correlation_derivative_discontinuity.f90 b/src/eDFT/gga_correlation_derivative_discontinuity.f90 similarity index 81% rename from src/eDFT/unrestricted_gga_correlation_derivative_discontinuity.f90 rename to src/eDFT/gga_correlation_derivative_discontinuity.f90 index de4fcc0..fbf8895 100644 --- a/src/eDFT/unrestricted_gga_correlation_derivative_discontinuity.f90 +++ b/src/eDFT/gga_correlation_derivative_discontinuity.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_gga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec) +subroutine gga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec) ! Compute the correlation GGA part of the derivative discontinuity @@ -41,4 +41,4 @@ subroutine unrestricted_gga_correlation_derivative_discontinuity(DFA,nEns,wEns,n end select -end subroutine unrestricted_gga_correlation_derivative_discontinuity +end subroutine gga_correlation_derivative_discontinuity diff --git a/src/eDFT/unrestricted_gga_correlation_energy.f90 b/src/eDFT/gga_correlation_energy.f90 similarity index 74% rename from src/eDFT/unrestricted_gga_correlation_energy.f90 rename to src/eDFT/gga_correlation_energy.f90 index 04c0418..ef53764 100644 --- a/src/eDFT/unrestricted_gga_correlation_energy.f90 +++ b/src/eDFT/gga_correlation_energy.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec) +subroutine gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec) ! Compute unrestricted GGA correlation energy @@ -28,11 +28,11 @@ subroutine unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,dr case (1) - call ULYP_gga_correlation_energy(nGrid,weight,rho,drho,Ec) + call LYP_gga_correlation_energy(nGrid,weight,rho,drho,Ec) case (2) - call UPBE_gga_correlation_energy(nGrid,weight,rho,drho,Ec) + call PBE_gga_correlation_energy(nGrid,weight,rho,drho,Ec) case default @@ -41,4 +41,4 @@ subroutine unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,dr end select -end subroutine unrestricted_gga_correlation_energy +end subroutine gga_correlation_energy diff --git a/src/eDFT/unrestricted_gga_correlation_potential.f90 b/src/eDFT/gga_correlation_potential.f90 similarity index 73% rename from src/eDFT/unrestricted_gga_correlation_potential.f90 rename to src/eDFT/gga_correlation_potential.f90 index 9d004dc..d7042dc 100644 --- a/src/eDFT/unrestricted_gga_correlation_potential.f90 +++ b/src/eDFT/gga_correlation_potential.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc) +subroutine gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc) ! Compute unrestricted GGA correlation potential @@ -30,11 +30,11 @@ subroutine unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBa case (1) - call ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc) + call LYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc) case (2) - call UPBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc) + call PBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc) case default @@ -43,4 +43,4 @@ subroutine unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBa end select -end subroutine unrestricted_gga_correlation_potential +end subroutine gga_correlation_potential diff --git a/src/eDFT/unrestricted_gga_exchange_derivative_discontinuity.f90 b/src/eDFT/gga_exchange_derivative_discontinuity.f90 similarity index 82% rename from src/eDFT/unrestricted_gga_exchange_derivative_discontinuity.f90 rename to src/eDFT/gga_exchange_derivative_discontinuity.f90 index 5fc2c20..4373930 100644 --- a/src/eDFT/unrestricted_gga_exchange_derivative_discontinuity.f90 +++ b/src/eDFT/gga_exchange_derivative_discontinuity.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,drhow,ExDD) +subroutine gga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,drhow,ExDD) ! Compute the exchange GGA part of the derivative discontinuity @@ -45,4 +45,4 @@ subroutine unrestricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGri end select -end subroutine unrestricted_gga_exchange_derivative_discontinuity +end subroutine gga_exchange_derivative_discontinuity diff --git a/src/eDFT/unrestricted_gga_exchange_energy.f90 b/src/eDFT/gga_exchange_energy.f90 similarity index 67% rename from src/eDFT/unrestricted_gga_exchange_energy.f90 rename to src/eDFT/gga_exchange_energy.f90 index cfbcf1c..3f0d99b 100644 --- a/src/eDFT/unrestricted_gga_exchange_energy.f90 +++ b/src/eDFT/gga_exchange_energy.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex) +subroutine gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex) ! Select GGA exchange functional for energy calculation @@ -24,15 +24,15 @@ subroutine unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho, case (1) - call UG96_gga_exchange_energy(nGrid,weight,rho,drho,Ex) + call G96_gga_exchange_energy(nGrid,weight,rho,drho,Ex) case (2) - call UB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex) + call B88_gga_exchange_energy(nGrid,weight,rho,drho,Ex) case (3) - call UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex) + call PBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex) case default @@ -41,4 +41,4 @@ subroutine unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho, end select -end subroutine unrestricted_gga_exchange_energy +end subroutine gga_exchange_energy diff --git a/src/eDFT/unrestricted_gga_exchange_individual_energy.f90 b/src/eDFT/gga_exchange_individual_energy.f90 similarity index 83% rename from src/eDFT/unrestricted_gga_exchange_individual_energy.f90 rename to src/eDFT/gga_exchange_individual_energy.f90 index f43e0ac..4b22aeb 100644 --- a/src/eDFT/unrestricted_gga_exchange_individual_energy.f90 +++ b/src/eDFT/gga_exchange_individual_energy.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex) +subroutine gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex) ! Compute GGA exchange energy for individual states @@ -33,4 +33,4 @@ subroutine unrestricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weigh end select -end subroutine unrestricted_gga_exchange_individual_energy +end subroutine gga_exchange_individual_energy diff --git a/src/eDFT/unrestricted_gga_exchange_potential.f90 b/src/eDFT/gga_exchange_potential.f90 similarity index 69% rename from src/eDFT/unrestricted_gga_exchange_potential.f90 rename to src/eDFT/gga_exchange_potential.f90 index 57de1e5..fb2b60c 100644 --- a/src/eDFT/unrestricted_gga_exchange_potential.f90 +++ b/src/eDFT/gga_exchange_potential.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx) +subroutine gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx) ! Select GGA exchange functional for potential calculation @@ -28,15 +28,15 @@ subroutine unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,A case (1) - call UG96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx) + call G96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx) case (2) - call UB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx) + call B88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx) case (3) - call UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx) + call PBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx) case default @@ -45,4 +45,4 @@ subroutine unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,A end select -end subroutine unrestricted_gga_exchange_potential +end subroutine gga_exchange_potential diff --git a/src/eDFT/unrestricted_hartree_energy.f90 b/src/eDFT/hartree_energy.f90 similarity index 87% rename from src/eDFT/unrestricted_hartree_energy.f90 rename to src/eDFT/hartree_energy.f90 index 9937809..d3f04a3 100644 --- a/src/eDFT/unrestricted_hartree_energy.f90 +++ b/src/eDFT/hartree_energy.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_hartree_energy(nBas,P,J,EH) +subroutine hartree_energy(nBas,P,J,EH) ! Compute the unrestricted version of the Hartree energy @@ -26,4 +26,4 @@ subroutine unrestricted_hartree_energy(nBas,P,J,EH) + 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,1))) EH(3) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,2))) -end subroutine unrestricted_hartree_energy +end subroutine hartree_energy diff --git a/src/eDFT/unrestricted_hartree_individual_energy.f90 b/src/eDFT/hartree_individual_energy.f90 similarity index 86% rename from src/eDFT/unrestricted_hartree_individual_energy.f90 rename to src/eDFT/hartree_individual_energy.f90 index 04b7bcf..5c0b649 100644 --- a/src/eDFT/unrestricted_hartree_individual_energy.f90 +++ b/src/eDFT/hartree_individual_energy.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH) +subroutine hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH) ! Compute the hartree contribution to the individual energies @@ -35,7 +35,7 @@ subroutine unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH) EH(:,:) = 0.d0 do ispin=1,nspin - call unrestricted_hartree_potential(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin)) + call hartree_potential(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin)) end do LZH(1) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1))) @@ -52,4 +52,4 @@ subroutine unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH) end do -end subroutine unrestricted_hartree_individual_energy +end subroutine hartree_individual_energy diff --git a/src/eDFT/unrestricted_hartree_potential.f90 b/src/eDFT/hartree_potential.f90 similarity index 84% rename from src/eDFT/unrestricted_hartree_potential.f90 rename to src/eDFT/hartree_potential.f90 index 5860e02..0aacdd2 100644 --- a/src/eDFT/unrestricted_hartree_potential.f90 +++ b/src/eDFT/hartree_potential.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_hartree_potential(nBas,P,ERI,J) +subroutine hartree_potential(nBas,P,ERI,J) ! Compute the unrestricted version of the Hartree potential @@ -30,4 +30,4 @@ subroutine unrestricted_hartree_potential(nBas,P,ERI,J) enddo -end subroutine unrestricted_hartree_potential +end subroutine hartree_potential diff --git a/src/eDFT/unrestricted_hybrid_correlation_derivative_discontinuity.f90 b/src/eDFT/hybrid_correlation_derivative_discontinuity.f90 similarity index 81% rename from src/eDFT/unrestricted_hybrid_correlation_derivative_discontinuity.f90 rename to src/eDFT/hybrid_correlation_derivative_discontinuity.f90 index 09e608b..40a3bb3 100644 --- a/src/eDFT/unrestricted_hybrid_correlation_derivative_discontinuity.f90 +++ b/src/eDFT/hybrid_correlation_derivative_discontinuity.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_hybrid_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec) +subroutine hybrid_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec) ! Compute the correlation hybrid part of the derivative discontinuity @@ -43,4 +43,4 @@ subroutine unrestricted_hybrid_correlation_derivative_discontinuity(DFA,nEns,wEn end select -end subroutine unrestricted_hybrid_correlation_derivative_discontinuity +end subroutine hybrid_correlation_derivative_discontinuity diff --git a/src/eDFT/unrestricted_hybrid_correlation_energy.f90 b/src/eDFT/hybrid_correlation_energy.f90 similarity index 66% rename from src/eDFT/unrestricted_hybrid_correlation_energy.f90 rename to src/eDFT/hybrid_correlation_energy.f90 index f54d7a3..4b272ca 100644 --- a/src/eDFT/unrestricted_hybrid_correlation_energy.f90 +++ b/src/eDFT/hybrid_correlation_energy.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec) +subroutine hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec) ! Compute the unrestricted version of the correlation energy for hybrid functionals @@ -35,18 +35,18 @@ subroutine unrestricted_hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho aC = 0.81d0 - call unrestricted_lda_correlation_energy(3,nEns,wEns,nGrid,weight,rho,EcLDA) - call unrestricted_gga_correlation_energy(1,nEns,wEns,nGrid,weight,rho,drho,EcGGA) + call lda_correlation_energy(3,nEns,wEns,nGrid,weight,rho,EcLDA) + call gga_correlation_energy(1,nEns,wEns,nGrid,weight,rho,drho,EcGGA) Ec(:) = EcLDA(:) + aC*(EcGGA(:) - EcLDA(:)) case(3) - call unrestricted_gga_correlation_energy(1,nEns,wEns,nGrid,weight,rho,drho,Ec) + call gga_correlation_energy(1,nEns,wEns,nGrid,weight,rho,drho,Ec) case(4) - call unrestricted_gga_correlation_energy(2,nEns,wEns,nGrid,weight,rho,drho,Ec) + call gga_correlation_energy(2,nEns,wEns,nGrid,weight,rho,drho,Ec) case default @@ -55,4 +55,4 @@ subroutine unrestricted_hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho end select -end subroutine unrestricted_hybrid_correlation_energy +end subroutine hybrid_correlation_energy diff --git a/src/eDFT/unrestricted_hybrid_correlation_individual_energy.f90 b/src/eDFT/hybrid_correlation_individual_energy.f90 similarity index 86% rename from src/eDFT/unrestricted_hybrid_correlation_individual_energy.f90 rename to src/eDFT/hybrid_correlation_individual_energy.f90 index 54b73f2..6a2214d 100644 --- a/src/eDFT/unrestricted_hybrid_correlation_individual_energy.f90 +++ b/src/eDFT/hybrid_correlation_individual_energy.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight, & +subroutine hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight, & rhow,drhow,rho,drho,LZc,Ec) ! Compute the hybrid correlation energy for individual states @@ -39,4 +39,4 @@ subroutine unrestricted_hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid end select -end subroutine unrestricted_hybrid_correlation_individual_energy +end subroutine hybrid_correlation_individual_energy diff --git a/src/eDFT/unrestricted_hybrid_correlation_potential.f90 b/src/eDFT/hybrid_correlation_potential.f90 similarity index 69% rename from src/eDFT/unrestricted_hybrid_correlation_potential.f90 rename to src/eDFT/hybrid_correlation_potential.f90 index 815fbbd..9104a80 100644 --- a/src/eDFT/unrestricted_hybrid_correlation_potential.f90 +++ b/src/eDFT/hybrid_correlation_potential.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc) +subroutine hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc) ! Compute the correlation potential for hybrid functionals @@ -42,8 +42,8 @@ subroutine unrestricted_hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight, aC = 0.81d0 - call unrestricted_lda_correlation_potential(3,nEns,wEns,nGrid,weight,nBas,AO,rho,FcLDA) - call unrestricted_gga_correlation_potential(1,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FcGGA) + call lda_correlation_potential(3,nEns,wEns,nGrid,weight,nBas,AO,rho,FcLDA) + call gga_correlation_potential(1,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FcGGA) Fc(:,:,:) = FcLDA(:,:,:) + aC*(FcGGA(:,:,:) - FcLDA(:,:,:)) @@ -51,13 +51,13 @@ subroutine unrestricted_hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight, allocate(FcGGA(nBas,nBas,nspin)) - call unrestricted_gga_correlation_potential(1,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc) + call gga_correlation_potential(1,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc) case(4) allocate(FcGGA(nBas,nBas,nspin)) - call unrestricted_gga_correlation_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc) + call gga_correlation_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc) case default @@ -66,4 +66,4 @@ subroutine unrestricted_hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight, end select -end subroutine unrestricted_hybrid_correlation_potential +end subroutine hybrid_correlation_potential diff --git a/src/eDFT/unrestricted_hybrid_exchange_derivative_discontinuity.f90 b/src/eDFT/hybrid_exchange_derivative_discontinuity.f90 similarity index 85% rename from src/eDFT/unrestricted_hybrid_exchange_derivative_discontinuity.f90 rename to src/eDFT/hybrid_exchange_derivative_discontinuity.f90 index 8fe8e55..243d85c 100644 --- a/src/eDFT/unrestricted_hybrid_exchange_derivative_discontinuity.f90 +++ b/src/eDFT/hybrid_exchange_derivative_discontinuity.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,& +subroutine hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,& Cx_choice,doNcentered,ExDD) ! Compute the exchange part of the derivative discontinuity for hybrid functionals @@ -50,4 +50,4 @@ subroutine unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns,n end select -end subroutine unrestricted_hybrid_exchange_derivative_discontinuity +end subroutine hybrid_exchange_derivative_discontinuity diff --git a/src/eDFT/unrestricted_hybrid_exchange_energy.f90 b/src/eDFT/hybrid_exchange_energy.f90 similarity index 67% rename from src/eDFT/unrestricted_hybrid_exchange_energy.f90 rename to src/eDFT/hybrid_exchange_energy.f90 index 365722e..a584f4c 100644 --- a/src/eDFT/unrestricted_hybrid_exchange_energy.f90 +++ b/src/eDFT/hybrid_exchange_energy.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, & +subroutine hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, & rho,drho,Cx_choice,doNcentered,Ex) ! Compute the exchange energy for hybrid functionals @@ -37,17 +37,17 @@ subroutine unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aC case (1) - call unrestricted_fock_exchange_energy(nBas,P,FxHF,Ex) + call fock_exchange_energy(nBas,P,FxHF,Ex) case (2) a0 = 0.20d0 aX = 0.72d0 - call unrestricted_lda_exchange_energy(1,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,& + call lda_exchange_energy(1,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,& rho,Cx_choice,doNcentered,ExLDA) - call unrestricted_gga_exchange_energy(2,nEns,wEns,nGrid,weight,rho,drho,ExGGA) - call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF) + call gga_exchange_energy(2,nEns,wEns,nGrid,weight,rho,drho,ExGGA) + call fock_exchange_energy(nBas,P,FxHF,ExHF) Ex = ExLDA & + a0*(ExHF - ExLDA) & @@ -55,15 +55,15 @@ subroutine unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aC case (3) - call unrestricted_gga_exchange_energy(2,nEns,wEns,nGrid,weight,rho,drho,ExGGA) - call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF) + call gga_exchange_energy(2,nEns,wEns,nGrid,weight,rho,drho,ExGGA) + call fock_exchange_energy(nBas,P,FxHF,ExHF) Ex = 0.5d0*ExHF + 0.5d0*ExGGA case (4) - call unrestricted_gga_exchange_energy(3,nEns,wEns,nGrid,weight,rho,drho,ExGGA) - call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF) + call gga_exchange_energy(3,nEns,wEns,nGrid,weight,rho,drho,ExGGA) + call fock_exchange_energy(nBas,P,FxHF,ExHF) Ex = 0.25d0*ExHF + 0.75d0*ExGGA @@ -74,4 +74,4 @@ subroutine unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aC end select -end subroutine unrestricted_hybrid_exchange_energy +end subroutine hybrid_exchange_energy diff --git a/src/eDFT/unrestricted_hybrid_exchange_individual_energy.f90 b/src/eDFT/hybrid_exchange_individual_energy.f90 similarity index 81% rename from src/eDFT/unrestricted_hybrid_exchange_individual_energy.f90 rename to src/eDFT/hybrid_exchange_individual_energy.f90 index bef5554..f3b4199 100644 --- a/src/eDFT/unrestricted_hybrid_exchange_individual_energy.f90 +++ b/src/eDFT/hybrid_exchange_individual_energy.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,ERI,Pw,rhow,drhow, & +subroutine hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,ERI,Pw,rhow,drhow, & P,rho,drho,LZx,Ex) ! Compute the hybrid exchange energy for individual states @@ -34,7 +34,7 @@ subroutine unrestricted_hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,we case (1) - call unrestricted_fock_exchange_individual_energy(nBas,nEns,Pw,P,ERI,LZx,Ex) + call fock_exchange_individual_energy(nBas,nEns,Pw,P,ERI,LZx,Ex) case default @@ -43,4 +43,4 @@ subroutine unrestricted_hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,we end select -end subroutine unrestricted_hybrid_exchange_individual_energy +end subroutine hybrid_exchange_individual_energy diff --git a/src/eDFT/unrestricted_hybrid_exchange_potential.f90 b/src/eDFT/hybrid_exchange_potential.f90 similarity index 71% rename from src/eDFT/unrestricted_hybrid_exchange_potential.f90 rename to src/eDFT/hybrid_exchange_potential.f90 index c214eb5..5dfb81c 100644 --- a/src/eDFT/unrestricted_hybrid_exchange_potential.f90 +++ b/src/eDFT/hybrid_exchange_potential.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, & +subroutine hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, & ERI,AO,dAO,rho,drho,Cx_choice,doNcentered,Fx,FxHF) ! Compute the exchange potential for hybrid functionals @@ -44,7 +44,7 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC case(1) - call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF) + call fock_exchange_potential(nBas,P,ERI,FxHF) Fx(:,:) = FxHF(:,:) case(2) @@ -54,10 +54,10 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC a0 = 0.20d0 aX = 0.72d0 - call unrestricted_lda_exchange_potential(1,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight, & + call lda_exchange_potential(1,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight, & nBas,AO,rho,Cx_choice,doNcentered,FxLDA) - call unrestricted_gga_exchange_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA) - call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF) + call gga_exchange_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA) + call fock_exchange_potential(nBas,P,ERI,FxHF) Fx(:,:) = FxLDA(:,:) & + a0*(FxHF(:,:) - FxLDA(:,:)) & @@ -67,8 +67,8 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC allocate(FxGGA(nBas,nBas)) - call unrestricted_gga_exchange_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA) - call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF) + call gga_exchange_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA) + call fock_exchange_potential(nBas,P,ERI,FxHF) Fx(:,:) = 0.5d0*FxHF(:,:) + 0.5d0*FxGGA(:,:) @@ -76,8 +76,8 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC allocate(FxGGA(nBas,nBas)) - call unrestricted_gga_exchange_potential(3,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA) - call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF) + call gga_exchange_potential(3,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA) + call fock_exchange_potential(nBas,P,ERI,FxHF) Fx(:,:) = 0.25d0*FxHF(:,:) + 0.75d0*FxGGA(:,:) @@ -88,4 +88,4 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC end select -end subroutine unrestricted_hybrid_exchange_potential +end subroutine hybrid_exchange_potential diff --git a/src/eDFT/unrestricted_individual_energy.f90 b/src/eDFT/individual_energy.f90 similarity index 89% rename from src/eDFT/unrestricted_individual_energy.f90 rename to src/eDFT/individual_energy.f90 index 7846bff..47baed8 100644 --- a/src/eDFT/unrestricted_individual_energy.f90 +++ b/src/eDFT/individual_energy.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,dAO, & +subroutine individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,dAO, & T,V,ERI,ENuc,eKS,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,occnum,Cx_choice,doNcentered,Ew) ! Compute unrestricted individual energies as well as excitation energies @@ -118,7 +118,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered LZH(:) = 0d0 EH(:,:) = 0d0 - call unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH) + call hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH) !------------------------------------------------------------------------ ! Individual exchange energy @@ -126,7 +126,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered LZx(:) = 0d0 Ex(:,:) = 0d0 - call unrestricted_exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,ERI, & + call exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,ERI, & Pw,rhow,drhow,P,rho,drho,Cx_choice,doNcentered,LZx,Ex) !------------------------------------------------------------------------ @@ -135,25 +135,25 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered LZc(:) = 0d0 Ec(:,:) = 0d0 - call unrestricted_correlation_individual_energy(c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight, & + call correlation_individual_energy(c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight, & rhow,drhow,rho,drho,LZc,Ec) !------------------------------------------------------------------------ ! Compute auxiliary energies !------------------------------------------------------------------------ - call unrestricted_auxiliary_energy(nBas,nEns,eKS,occnum,Eaux) + call auxiliary_energy(nBas,nEns,eKS,occnum,Eaux) !------------------------------------------------------------------------ ! Compute derivative discontinuities !------------------------------------------------------------------------ do ispin=1,nspin - call unrestricted_exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns,nCC,aCC,nGrid,weight, & + call exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns,nCC,aCC,nGrid,weight, & rhow(:,ispin),drhow(:,:,ispin),Cx_choice,doNcentered,ExDD(ispin,:)) end do - call unrestricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,EcDD) + call correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,EcDD) ! Scaling derivative discontinuity for N-centered ensembles @@ -232,7 +232,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered ! Dump results !------------------------------------------------------------------------ - call print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux,LZH,LZx,LZc,ExDD,EcDD,E, & + call print_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux,LZH,LZx,LZc,ExDD,EcDD,E, & Om,OmH,Omx,Omc,Omaux,OmxDD,OmcDD) -end subroutine unrestricted_individual_energy +end subroutine individual_energy diff --git a/src/eDFT/unrestricted_lda_correlation_derivative_discontinuity.f90 b/src/eDFT/lda_correlation_derivative_discontinuity.f90 similarity index 83% rename from src/eDFT/unrestricted_lda_correlation_derivative_discontinuity.f90 rename to src/eDFT/lda_correlation_derivative_discontinuity.f90 index e0ea35d..3229bf4 100644 --- a/src/eDFT/unrestricted_lda_correlation_derivative_discontinuity.f90 +++ b/src/eDFT/lda_correlation_derivative_discontinuity.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec) +subroutine lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec) ! Compute the correlation LDA part of the derivative discontinuity @@ -49,4 +49,4 @@ subroutine unrestricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,n end select -end subroutine unrestricted_lda_correlation_derivative_discontinuity +end subroutine lda_correlation_derivative_discontinuity diff --git a/src/eDFT/unrestricted_lda_correlation_energy.f90 b/src/eDFT/lda_correlation_energy.f90 similarity index 62% rename from src/eDFT/unrestricted_lda_correlation_energy.f90 rename to src/eDFT/lda_correlation_energy.f90 index 7b43cf2..d6bb7ee 100644 --- a/src/eDFT/unrestricted_lda_correlation_energy.f90 +++ b/src/eDFT/lda_correlation_energy.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec) +subroutine lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec) ! Select the unrestrited version of the LDA correlation functional @@ -24,23 +24,23 @@ subroutine unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec case (1) - call UW38_lda_correlation_energy(nGrid,weight,rho,Ec) + call W38_lda_correlation_energy(nGrid,weight,rho,Ec) case (2) - call UPW92_lda_correlation_energy(nGrid,weight,rho,Ec) + call PW92_lda_correlation_energy(nGrid,weight,rho,Ec) case (3) - call UVWN3_lda_correlation_energy(nGrid,weight,rho,Ec) + call VWN3_lda_correlation_energy(nGrid,weight,rho,Ec) case (4) - call UVWN5_lda_correlation_energy(nGrid,weight,rho,Ec) + call VWN5_lda_correlation_energy(nGrid,weight,rho,Ec) case (5) - call UC16_lda_correlation_energy(nGrid,weight,rho,Ec) + call C16_lda_correlation_energy(nGrid,weight,rho,Ec) case default @@ -49,4 +49,4 @@ subroutine unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec end select -end subroutine unrestricted_lda_correlation_energy +end subroutine lda_correlation_energy diff --git a/src/eDFT/unrestricted_lda_correlation_individual_energy.f90 b/src/eDFT/lda_correlation_individual_energy.f90 similarity index 63% rename from src/eDFT/unrestricted_lda_correlation_individual_energy.f90 rename to src/eDFT/lda_correlation_individual_energy.f90 index 68bec93..98b3b4f 100644 --- a/src/eDFT/unrestricted_lda_correlation_individual_energy.f90 +++ b/src/eDFT/lda_correlation_individual_energy.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,LZc,Ec) +subroutine lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,LZc,Ec) ! Compute LDA correlation energy for individual states @@ -27,19 +27,19 @@ subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns, case (1) -! call UW38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,LZc,Ec) +! call W38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,LZc,Ec) case (2) -! call UPW92_lda_correlation_individual_energy(nGrid,weight,rhow,rho,LZc,Ec) +! call PW92_lda_correlation_individual_energy(nGrid,weight,rhow,rho,LZc,Ec) case (3) -! call UVWN3_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZc,Ec) +! call VWN3_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZc,Ec) case (4) - call UVWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZc,Ec) + call VWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZc,Ec) case default @@ -48,4 +48,4 @@ subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns, end select -end subroutine unrestricted_lda_correlation_individual_energy +end subroutine lda_correlation_individual_energy diff --git a/src/eDFT/unrestricted_lda_correlation_potential.f90 b/src/eDFT/lda_correlation_potential.f90 similarity index 60% rename from src/eDFT/unrestricted_lda_correlation_potential.f90 rename to src/eDFT/lda_correlation_potential.f90 index fa88e9e..e50b033 100644 --- a/src/eDFT/unrestricted_lda_correlation_potential.f90 +++ b/src/eDFT/lda_correlation_potential.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_lda_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,Fc) +subroutine lda_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,Fc) ! Select LDA correlation potential @@ -28,23 +28,23 @@ include 'parameters.h' case (1) - call UW38_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:)) + call W38_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:)) case (2) - call UPW92_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:)) + call PW92_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:)) case (3) - call UVWN3_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:)) + call VWN3_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:)) case (4) - call UVWN5_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:)) + call VWN5_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:)) case (5) - call UC16_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:)) + call C16_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:)) case default @@ -53,4 +53,4 @@ include 'parameters.h' end select -end subroutine unrestricted_lda_correlation_potential +end subroutine lda_correlation_potential diff --git a/src/eDFT/unrestricted_lda_exchange_derivative_discontinuity.f90 b/src/eDFT/lda_exchange_derivative_discontinuity.f90 similarity index 82% rename from src/eDFT/unrestricted_lda_exchange_derivative_discontinuity.f90 rename to src/eDFT/lda_exchange_derivative_discontinuity.f90 index 0617ab7..2a32f53 100644 --- a/src/eDFT/unrestricted_lda_exchange_derivative_discontinuity.f90 +++ b/src/eDFT/lda_exchange_derivative_discontinuity.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,& +subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,& Cx_choice,doNcentered,ExDD) ! Compute the exchange LDA part of the derivative discontinuity @@ -37,7 +37,7 @@ subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC, case (2) - call UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,& + call CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,& Cx_choice,doNcentered,ExDD) case default @@ -47,4 +47,4 @@ subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC, end select -end subroutine unrestricted_lda_exchange_derivative_discontinuity +end subroutine lda_exchange_derivative_discontinuity diff --git a/src/eDFT/unrestricted_lda_exchange_energy.f90 b/src/eDFT/lda_exchange_energy.f90 similarity index 72% rename from src/eDFT/unrestricted_lda_exchange_energy.f90 rename to src/eDFT/lda_exchange_energy.f90 index 9d4e8ec..e92b0cc 100644 --- a/src/eDFT/unrestricted_lda_exchange_energy.f90 +++ b/src/eDFT/lda_exchange_energy.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex) +subroutine lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex) ! Select LDA exchange functional @@ -29,11 +29,11 @@ subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,n case (1) - call US51_lda_exchange_energy(nGrid,weight,rho,Ex) + call S51_lda_exchange_energy(nGrid,weight,rho,Ex) case (2) - call UCC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex) + call CC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex) case default @@ -43,4 +43,4 @@ subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,n end select -end subroutine unrestricted_lda_exchange_energy +end subroutine lda_exchange_energy diff --git a/src/eDFT/unrestricted_lda_exchange_individual_energy.f90 b/src/eDFT/lda_exchange_individual_energy.f90 similarity index 77% rename from src/eDFT/unrestricted_lda_exchange_individual_energy.f90 rename to src/eDFT/lda_exchange_individual_energy.f90 index 67600b8..43cdf86 100644 --- a/src/eDFT/unrestricted_lda_exchange_individual_energy.f90 +++ b/src/eDFT/lda_exchange_individual_energy.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rhow,& +subroutine lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rhow,& rho,Cx_choice,doNcentered,LZx,Ex) ! Compute LDA exchange energy for individual states @@ -32,11 +32,11 @@ subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEn case (1) - call US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex) + call S51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex) case (2) - call UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho, & + call CC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho, & Cx_choice,doNcentered,LZx,Ex) case default @@ -46,4 +46,4 @@ subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEn end select -end subroutine unrestricted_lda_exchange_individual_energy +end subroutine lda_exchange_individual_energy diff --git a/src/eDFT/unrestricted_lda_exchange_potential.f90 b/src/eDFT/lda_exchange_potential.f90 similarity index 75% rename from src/eDFT/unrestricted_lda_exchange_potential.f90 rename to src/eDFT/lda_exchange_potential.f90 index 60c2c75..0abc0d1 100644 --- a/src/eDFT/unrestricted_lda_exchange_potential.f90 +++ b/src/eDFT/lda_exchange_potential.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho, & +subroutine lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho, & Cx_choice,doNcentered,Fx) ! Select LDA correlation potential @@ -33,11 +33,11 @@ subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aC case (1) - call US51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx) + call S51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx) case (2) - call UCC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,Cx_choice,doNcentered,Fx) + call CC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,Cx_choice,doNcentered,Fx) case default @@ -46,4 +46,4 @@ subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aC end select -end subroutine unrestricted_lda_exchange_potential +end subroutine lda_exchange_potential diff --git a/src/eDFT/unrestricted_mgga_correlation_derivative_discontinuity.f90 b/src/eDFT/mgga_correlation_derivative_discontinuity.f90 similarity index 79% rename from src/eDFT/unrestricted_mgga_correlation_derivative_discontinuity.f90 rename to src/eDFT/mgga_correlation_derivative_discontinuity.f90 index 20e62c9..9050407 100644 --- a/src/eDFT/unrestricted_mgga_correlation_derivative_discontinuity.f90 +++ b/src/eDFT/mgga_correlation_derivative_discontinuity.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_mgga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec) +subroutine mgga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec) ! Compute the correlation MGGA part of the derivative discontinuity @@ -31,4 +31,4 @@ subroutine unrestricted_mgga_correlation_derivative_discontinuity(DFA,nEns,wEns, end select -end subroutine unrestricted_mgga_correlation_derivative_discontinuity +end subroutine mgga_correlation_derivative_discontinuity diff --git a/src/eDFT/unrestricted_mgga_correlation_energy.f90 b/src/eDFT/mgga_correlation_energy.f90 similarity index 84% rename from src/eDFT/unrestricted_mgga_correlation_energy.f90 rename to src/eDFT/mgga_correlation_energy.f90 index 09a2901..d6b1f7a 100644 --- a/src/eDFT/unrestricted_mgga_correlation_energy.f90 +++ b/src/eDFT/mgga_correlation_energy.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_mgga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec) +subroutine mgga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec) ! Compute unrestricted MGGA correlation energy @@ -33,4 +33,4 @@ subroutine unrestricted_mgga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,d end select -end subroutine unrestricted_mgga_correlation_energy +end subroutine mgga_correlation_energy diff --git a/src/eDFT/unrestricted_mgga_correlation_potential.f90 b/src/eDFT/mgga_correlation_potential.f90 similarity index 84% rename from src/eDFT/unrestricted_mgga_correlation_potential.f90 rename to src/eDFT/mgga_correlation_potential.f90 index 6cf959b..642fd8f 100644 --- a/src/eDFT/unrestricted_mgga_correlation_potential.f90 +++ b/src/eDFT/mgga_correlation_potential.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_mgga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc) +subroutine mgga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc) ! Compute unrestricted MGGA correlation potential @@ -35,4 +35,4 @@ subroutine unrestricted_mgga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nB end select -end subroutine unrestricted_mgga_correlation_potential +end subroutine mgga_correlation_potential diff --git a/src/eDFT/unrestricted_mgga_exchange_derivative_discontinuity.f90 b/src/eDFT/mgga_exchange_derivative_discontinuity.f90 similarity index 80% rename from src/eDFT/unrestricted_mgga_exchange_derivative_discontinuity.f90 rename to src/eDFT/mgga_exchange_derivative_discontinuity.f90 index 4587ca1..5131d20 100644 --- a/src/eDFT/unrestricted_mgga_exchange_derivative_discontinuity.f90 +++ b/src/eDFT/mgga_exchange_derivative_discontinuity.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_mgga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,drhow,ExDD) +subroutine mgga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,drhow,ExDD) ! Compute the exchange MGGA part of the derivative discontinuity @@ -33,4 +33,4 @@ subroutine unrestricted_mgga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGr end select -end subroutine unrestricted_mgga_exchange_derivative_discontinuity +end subroutine mgga_exchange_derivative_discontinuity diff --git a/src/eDFT/unrestricted_mgga_exchange_energy.f90 b/src/eDFT/mgga_exchange_energy.f90 similarity index 82% rename from src/eDFT/unrestricted_mgga_exchange_energy.f90 rename to src/eDFT/mgga_exchange_energy.f90 index 7347d67..c8f83af 100644 --- a/src/eDFT/unrestricted_mgga_exchange_energy.f90 +++ b/src/eDFT/mgga_exchange_energy.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_mgga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex) +subroutine mgga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex) ! Select MGGA exchange functional for energy calculation @@ -29,4 +29,4 @@ subroutine unrestricted_mgga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho end select -end subroutine unrestricted_mgga_exchange_energy +end subroutine mgga_exchange_energy diff --git a/src/eDFT/unrestricted_mgga_exchange_individual_energy.f90 b/src/eDFT/mgga_exchange_individual_energy.f90 similarity index 83% rename from src/eDFT/unrestricted_mgga_exchange_individual_energy.f90 rename to src/eDFT/mgga_exchange_individual_energy.f90 index edcdaff..08c837c 100644 --- a/src/eDFT/unrestricted_mgga_exchange_individual_energy.f90 +++ b/src/eDFT/mgga_exchange_individual_energy.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex) +subroutine mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex) ! Compute MGGA exchange energy for individual states @@ -33,4 +33,4 @@ subroutine unrestricted_mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weig end select -end subroutine unrestricted_mgga_exchange_individual_energy +end subroutine mgga_exchange_individual_energy diff --git a/src/eDFT/unrestricted_mgga_exchange_potential.f90 b/src/eDFT/mgga_exchange_potential.f90 similarity index 84% rename from src/eDFT/unrestricted_mgga_exchange_potential.f90 rename to src/eDFT/mgga_exchange_potential.f90 index b6707b4..15a6e12 100644 --- a/src/eDFT/unrestricted_mgga_exchange_potential.f90 +++ b/src/eDFT/mgga_exchange_potential.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_mgga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx) +subroutine mgga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx) ! Select MGGA exchange functional for potential calculation @@ -33,4 +33,4 @@ subroutine unrestricted_mgga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas, end select -end subroutine unrestricted_mgga_exchange_potential +end subroutine mgga_exchange_potential diff --git a/src/eDFT/print_unrestricted_individual_energy.f90 b/src/eDFT/print_individual_energy.f90 similarity index 98% rename from src/eDFT/print_unrestricted_individual_energy.f90 rename to src/eDFT/print_individual_energy.f90 index 56279ff..483da4e 100644 --- a/src/eDFT/print_unrestricted_individual_energy.f90 +++ b/src/eDFT/print_individual_energy.f90 @@ -1,4 +1,4 @@ -subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux,LZH,LZx,LZc,ExDD,EcDD,E, & +subroutine print_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux,LZH,LZx,LZc,ExDD,EcDD,E, & Om,OmH,Omx,Omc,Omaux,OmxDD,OmcDD) ! Print individual energies for eDFT calculation @@ -243,4 +243,4 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux write(*,'(A60)') '-------------------------------------------------' write(*,*) -end subroutine print_unrestricted_individual_energy +end subroutine print_individual_energy diff --git a/src/eDFT/xc_potential_grid.f90 b/src/eDFT/xc_potential_grid.f90 new file mode 100644 index 0000000..3a29628 --- /dev/null +++ b/src/eDFT/xc_potential_grid.f90 @@ -0,0 +1,54 @@ +subroutine xc_potential_grid(nBas,nGrid,AO,rho,Fx,Vxgrid) + + +! Compute the exchange-correlation potential on the grid + + implicit none + include 'parameters.h' + +! Input variables + + integer,intent(in) :: nBas, nGrid + double precision,intent(in) :: rho(nGrid,nspin) + double precision,intent(in) :: Fx(nBas,nBas,nspin) + double precision,intent(in) :: AO(nBas,nGrid) + +! Local variables + + integer :: mu,nu + integer :: ispin,iG + double precision :: r + double precision :: Fxgrid(nGrid,nspin) + +! Output variables + + double precision,intent(out) :: Vxgrid(nGrid) + +! Compute Vx + + Vxgrid(:) = 0d0 + Fxgrid(:,:) = 0d0 + + do iG=1,nGrid + do ispin=1,nspin + do mu=1,nBas + do nu=1,nBas + r = max(0d0,rho(iG,ispin)) + if(r > threshold) then + Fxgrid(iG,ispin) = Fxgrid(iG,ispin) + AO(mu,iG)*AO(nu,iG)*4d0/3d0*CxLSDA*r**(1d0/3d0) + endif + enddo + enddo + enddo + enddo + + Vxgrid(:)=Fxgrid(:,1)+Fxgrid(:,2) + open(411, file = 'Vxgrid.dat', status = 'new') + do iG=1,nGrid + write(411,*) iG, Vxgrid(iG) + end do + close(411) + + +end subroutine xc_potential_grid +