diff --git a/input/methods b/input/methods index 2f464e2..956bcdf 100644 --- a/input/methods +++ b/input/methods @@ -1,20 +1,20 @@ # RHF UHF GHF ROHF - F F T F + T F F F # MP2 MP3 - F F + T T # CCD pCCD DCD CCSD CCSD(T) - F F F F F + T T T T F # drCCD rCCD crCCD lCCD - F F F F + T T T T # CIS CIS(D) CID CISD FCI - F F F F F + T F F F F # phRPA phRPAx crRPA ppRPA - T T T F + T T T T # G0F2 evGF2 qsGF2 G0F3 evGF3 - F F F F F + T T F F F # G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW - F F F F F F + T T F F F F # G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh - F F F F F F + T T F F F F # Rtest Utest Gtest - F F F + T F F diff --git a/src/CI/RCIS.f90 b/src/CI/RCIS.f90 index 2d107a1..54f0add 100644 --- a/src/CI/RCIS.f90 +++ b/src/CI/RCIS.f90 @@ -57,7 +57,7 @@ subroutine RCIS(dotest,singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_in endif call diagonalize_matrix(nS,A,Om) - call print_excitation_energies('CIS',ispin,nS,Om) + call print_excitation_energies('CIS@RHF',ispin,nS,Om) call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,transpose(A),transpose(A)) if(dump_trans) then @@ -75,7 +75,7 @@ subroutine RCIS(dotest,singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_in if(dotest) then - call dump_test_value('R','RCIS singlet excitation energy',Om(1)) + call dump_test_value('R','CIS singlet excitation energy',Om(1)) end if @@ -93,7 +93,7 @@ subroutine RCIS(dotest,singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_in endif call diagonalize_matrix(nS,A,Om) - call print_excitation_energies('CIS',ispin,nS,Om) + call print_excitation_energies('CIS@RHF',ispin,nS,Om) call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,transpose(A),transpose(A)) if(dump_trans) then @@ -111,7 +111,7 @@ subroutine RCIS(dotest,singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_in if(dotest) then - call dump_test_value('R','RCIS triplet excitation energy',Om(1)) + call dump_test_value('R','CIS triplet excitation energy',Om(1)) end if diff --git a/src/CI/UCIS.f90 b/src/CI/UCIS.f90 index 334c27c..148f9e0 100644 --- a/src/CI/UCIS.f90 +++ b/src/CI/UCIS.f90 @@ -80,7 +80,7 @@ subroutine UCIS(dotest,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI call diagonalize_matrix(nS_sc,A_sc,Om_sc) A_sc(:,:) = transpose(A_sc) - call print_excitation_energies('UCIS',5,nS_sc,Om_sc) + call print_excitation_energies('CIS@UHF',5,nS_sc,Om_sc) call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, & cHF,S,Om_sc,A_sc,A_sc) @@ -94,7 +94,7 @@ subroutine UCIS(dotest,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI if(dotest) then - call dump_test_value('U','UCIS singlet excitation energy',Om_sc(1)) + call dump_test_value('U','CIS singlet excitation energy',Om_sc(1)) end if @@ -128,7 +128,7 @@ subroutine UCIS(dotest,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI call diagonalize_matrix(nS_sf,A_sf,Om_sf) A_sf(:,:) = transpose(A_sf) - call print_excitation_energies('UCIS',6,nS_sf,Om_sf) + call print_excitation_energies('CIS@UHF',6,nS_sf,Om_sf) call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, & cHF,S,Om_sf,A_sf,A_sf) @@ -142,7 +142,7 @@ subroutine UCIS(dotest,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI if(dotest) then - call dump_test_value('U','UCIS triplet excitation energy',Om_sf(1)) + call dump_test_value('U','CIS triplet excitation energy',Om_sf(1)) end if diff --git a/src/GF/GG0F2.f90 b/src/GF/GG0F2.f90 index ee03df4..2ba60b3 100644 --- a/src/GF/GG0F2.f90 +++ b/src/GF/GG0F2.f90 @@ -120,9 +120,9 @@ subroutine GG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,linearize,eta,regularize, if(dotest) then - call dump_test_value('G','GG0F2 correlation energy',Ec) - call dump_test_value('G','GG0F2 HOMO energy',eGF(nO)) - call dump_test_value('G','GG0F2 LUMO energy',eGF(nO+1)) + call dump_test_value('G','G0F2 correlation energy',Ec) + call dump_test_value('G','G0F2 HOMO energy',eGF(nO)) + call dump_test_value('G','G0F2 LUMO energy',eGF(nO+1)) end if diff --git a/src/GF/RG0F2.f90 b/src/GF/RG0F2.f90 index 3c5fd33..77960eb 100644 --- a/src/GF/RG0F2.f90 +++ b/src/GF/RG0F2.f90 @@ -127,9 +127,9 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize, if(dotest) then - call dump_test_value('R','RG0F2 correlation energy',Ec) - call dump_test_value('R','RG0F2 HOMO energy',eGF(nO)) - call dump_test_value('R','RG0F2 LUMO energy',eGF(nO+1)) + call dump_test_value('R','G0F2 correlation energy',Ec) + call dump_test_value('R','G0F2 HOMO energy',eGF(nO)) + call dump_test_value('R','G0F2 LUMO energy',eGF(nO+1)) end if diff --git a/src/GF/UG0F2.f90 b/src/GF/UG0F2.f90 index 9f82085..3874808 100644 --- a/src/GF/UG0F2.f90 +++ b/src/GF/UG0F2.f90 @@ -132,11 +132,11 @@ subroutine UG0F2(dotest,BSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,linearize,eta if(dotest) then - call dump_test_value('U','UG0F2 correlation energy',Ec) - call dump_test_value('U','UG0F2 HOMOa energy',eGF(nO(1),1)) - call dump_test_value('U','UG0F2 LUMOa energy',eGF(nO(1)+1,1)) - call dump_test_value('U','UG0F2 HOMOa energy',eGF(nO(2),2)) - call dump_test_value('U','UG0F2 LUMOa energy',eGF(nO(2)+1,2)) + call dump_test_value('U','G0F2 correlation energy',Ec) + call dump_test_value('U','G0F2 HOMOa energy',eGF(nO(1),1)) + call dump_test_value('U','G0F2 LUMOa energy',eGF(nO(1)+1,1)) + call dump_test_value('U','G0F2 HOMOa energy',eGF(nO(2),2)) + call dump_test_value('U','G0F2 LUMOa energy',eGF(nO(2)+1,2)) end if diff --git a/src/GF/evGGF2.f90 b/src/GF/evGGF2.f90 index 3fc0c62..fa82fe4 100644 --- a/src/GF/evGGF2.f90 +++ b/src/GF/evGGF2.f90 @@ -176,9 +176,9 @@ subroutine evGGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis, & if(dotest) then - call dump_test_value('G','evGGF2 correlation energy',Ec) - call dump_test_value('G','evGGF2 HOMO energy',eGF(nO)) - call dump_test_value('G','evGGF2 LUMO energy',eGF(nO+1)) + call dump_test_value('G','evGF2 correlation energy',Ec) + call dump_test_value('G','evGF2 HOMO energy',eGF(nO)) + call dump_test_value('G','evGF2 LUMO energy',eGF(nO+1)) end if diff --git a/src/GF/evRGF2.f90 b/src/GF/evRGF2.f90 index fd34854..c42a48f 100644 --- a/src/GF/evRGF2.f90 +++ b/src/GF/evRGF2.f90 @@ -183,9 +183,9 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si if(dotest) then - call dump_test_value('R','evRGF2 correlation energy',Ec) - call dump_test_value('R','evRGF2 HOMO energy',eGF(nO)) - call dump_test_value('R','evRGF2 LUMO energy',eGF(nO+1)) + call dump_test_value('R','evGF2 correlation energy',Ec) + call dump_test_value('R','evGF2 HOMO energy',eGF(nO)) + call dump_test_value('R','evGF2 LUMO energy',eGF(nO+1)) end if diff --git a/src/GF/qsRGF2.f90 b/src/GF/qsRGF2.f90 index 2f13450..082ab87 100644 --- a/src/GF/qsRGF2.f90 +++ b/src/GF/qsRGF2.f90 @@ -295,9 +295,9 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,si if(dotest) then - call dump_test_value('R','qsRGF2 correlation energy',Ec) - call dump_test_value('R','qsRGF2 HOMO energy',eGF(nO)) - call dump_test_value('R','qsRGF2 LUMO energy',eGF(nO+1)) + call dump_test_value('R','qsGF2 correlation energy',Ec) + call dump_test_value('R','qsGF2 HOMO energy',eGF(nO)) + call dump_test_value('R','qsGF2 LUMO energy',eGF(nO+1)) end if diff --git a/src/GT/RG0T0eh.f90 b/src/GT/RG0T0eh.f90 index f44c506..80c232e 100644 --- a/src/GT/RG0T0eh.f90 +++ b/src/GT/RG0T0eh.f90 @@ -172,9 +172,9 @@ subroutine RG0T0eh(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,T if(dotest) then - call dump_test_value('R','RG0T0eh correlation energy',EcRPA) - call dump_test_value('R','RG0T0eh HOMO energy',eGT(nO)) - call dump_test_value('R','RG0T0eh LUMO energy',eGT(nO+1)) + call dump_test_value('R','G0T0eh correlation energy',EcRPA) + call dump_test_value('R','G0T0eh HOMO energy',eGT(nO)) + call dump_test_value('R','G0T0eh LUMO energy',eGT(nO+1)) end if diff --git a/src/GT/RG0T0pp.f90 b/src/GT/RG0T0pp.f90 index 9e21b68..27a7919 100644 --- a/src/GT/RG0T0pp.f90 +++ b/src/GT/RG0T0pp.f90 @@ -328,9 +328,9 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d if(dotest) then - call dump_test_value('R','RG0T0pp correlation energy',sum(EcRPA)) - call dump_test_value('R','RG0T0pp HOMO energy',eGT(nO)) - call dump_test_value('R','RG0T0pp LUMO energy',eGT(nO+1)) + call dump_test_value('R','G0T0pp correlation energy',sum(EcRPA)) + call dump_test_value('R','G0T0pp HOMO energy',eGT(nO)) + call dump_test_value('R','G0T0pp LUMO energy',eGT(nO+1)) end if diff --git a/src/GT/UG0T0pp.f90 b/src/GT/UG0T0pp.f90 index 99de73a..a66e4de 100644 --- a/src/GT/UG0T0pp.f90 +++ b/src/GT/UG0T0pp.f90 @@ -241,11 +241,11 @@ subroutine UG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA, if(dotest) then - call dump_test_value('U','UG0T0pp correlation energy',sum(EcRPA)) - call dump_test_value('U','UG0T0pp HOMOa energy',eGT(nO(1),1)) - call dump_test_value('U','UG0T0pp LUMOa energy',eGT(nO(1)+1,1)) - call dump_test_value('U','UG0T0pp HOMOa energy',eGT(nO(2),2)) - call dump_test_value('U','UG0T0pp LUMOa energy',eGT(nO(2)+1,2)) + call dump_test_value('U','G0T0pp correlation energy',sum(EcRPA)) + call dump_test_value('U','G0T0pp HOMOa energy',eGT(nO(1),1)) + call dump_test_value('U','G0T0pp LUMOa energy',eGT(nO(1)+1,1)) + call dump_test_value('U','G0T0pp HOMOa energy',eGT(nO(2),2)) + call dump_test_value('U','G0T0pp LUMOa energy',eGT(nO(2)+1,2)) end if diff --git a/src/GT/evRGTeh.f90 b/src/GT/evRGTeh.f90 index b8b8e3c..5733cd0 100644 --- a/src/GT/evRGTeh.f90 +++ b/src/GT/evRGTeh.f90 @@ -302,9 +302,9 @@ subroutine evRGTeh(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,d if(dotest) then - call dump_test_value('R','evRGTeh correlation energy',EcRPA) - call dump_test_value('R','evRGTeh HOMO energy',eGT(nO)) - call dump_test_value('R','evRGTeh LUMO energy',eGT(nO+1)) + call dump_test_value('R','evGTeh correlation energy',EcRPA) + call dump_test_value('R','evGTeh HOMO energy',eGT(nO)) + call dump_test_value('R','evGTeh LUMO energy',eGT(nO+1)) end if diff --git a/src/GT/evRGTpp.f90 b/src/GT/evRGTpp.f90 index 97ef5dd..dfbda1f 100644 --- a/src/GT/evRGTpp.f90 +++ b/src/GT/evRGTpp.f90 @@ -317,9 +317,9 @@ subroutine evRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,B if(dotest) then - call dump_test_value('R','evRGTpp correlation energy',sum(EcRPA)) - call dump_test_value('R','evRGTpp HOMO energy',eGT(nO)) - call dump_test_value('R','evRGTpp LUMO energy',eGT(nO+1)) + call dump_test_value('R','evGTpp correlation energy',sum(EcRPA)) + call dump_test_value('R','evGTpp HOMO energy',eGT(nO)) + call dump_test_value('R','evGTpp LUMO energy',eGT(nO+1)) end if diff --git a/src/GT/evUGTpp.f90 b/src/GT/evUGTpp.f90 index f69bc96..0a0061d 100644 --- a/src/GT/evUGTpp.f90 +++ b/src/GT/evUGTpp.f90 @@ -291,11 +291,11 @@ subroutine evUGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,B if(dotest) then - call dump_test_value('U','evUGTpp correlation energy',sum(EcRPA)) - call dump_test_value('U','evUGTpp HOMOa energy',eGT(nO(1),1)) - call dump_test_value('U','evUGTpp LUMOa energy',eGT(nO(1)+1,1)) - call dump_test_value('U','evUGTpp HOMOa energy',eGT(nO(2),2)) - call dump_test_value('U','evUGTpp LUMOa energy',eGT(nO(2)+1,2)) + call dump_test_value('U','evGTpp correlation energy',sum(EcRPA)) + call dump_test_value('U','evGTpp HOMOa energy',eGT(nO(1),1)) + call dump_test_value('U','evGTpp LUMOa energy',eGT(nO(1)+1,1)) + call dump_test_value('U','evGTpp HOMOa energy',eGT(nO(2),2)) + call dump_test_value('U','evGTpp LUMOa energy',eGT(nO(2)+1,2)) end if diff --git a/src/GT/qsRGTeh.f90 b/src/GT/qsRGTeh.f90 index 9920489..4f4a58c 100644 --- a/src/GT/qsRGTeh.f90 +++ b/src/GT/qsRGTeh.f90 @@ -338,9 +338,9 @@ subroutine qsRGTeh(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,d if(dotest) then - call dump_test_value('R','qsRGTeh correlation energy',EcRPA) - call dump_test_value('R','qsRGTeh HOMO energy',eGT(nO)) - call dump_test_value('R','qsRGTeh LUMO energy',eGT(nO+1)) + call dump_test_value('R','qsGTeh correlation energy',EcRPA) + call dump_test_value('R','qsGTeh HOMO energy',eGT(nO)) + call dump_test_value('R','qsGTeh LUMO energy',eGT(nO+1)) end if diff --git a/src/GT/qsRGTpp.f90 b/src/GT/qsRGTpp.f90 index 619fc03..45967ba 100644 --- a/src/GT/qsRGTpp.f90 +++ b/src/GT/qsRGTpp.f90 @@ -385,9 +385,9 @@ subroutine qsRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,d if(dotest) then - call dump_test_value('R','qsRGTpp correlation energy',sum(EcRPA)) - call dump_test_value('R','qsRGTpp HOMO energy',eGT(nO)) - call dump_test_value('R','qsRGTpp LUMO energy',eGT(nO+1)) + call dump_test_value('R','qsGTpp correlation energy',sum(EcRPA)) + call dump_test_value('R','qsGTpp HOMO energy',eGT(nO)) + call dump_test_value('R','qsGTpp LUMO energy',eGT(nO+1)) end if diff --git a/src/GT/qsUGTpp.f90 b/src/GT/qsUGTpp.f90 index 821f93f..01ed8cb 100644 --- a/src/GT/qsUGTpp.f90 +++ b/src/GT/qsUGTpp.f90 @@ -416,11 +416,11 @@ write(*,*) 'EcGM', EcGM(1) if(dotest) then - call dump_test_value('U','qsUGTpp correlation energy',sum(EcRPA)) - call dump_test_value('U','qsUGTpp HOMOa energy',eGT(nO(1),1)) - call dump_test_value('U','qsUGTpp LUMOa energy',eGT(nO(1)+1,1)) - call dump_test_value('U','qsUGTpp HOMOa energy',eGT(nO(2),2)) - call dump_test_value('U','qsUGTpp LUMOa energy',eGT(nO(2)+1,2)) + call dump_test_value('U','qsGTpp correlation energy',sum(EcRPA)) + call dump_test_value('U','qsGTpp HOMOa energy',eGT(nO(1),1)) + call dump_test_value('U','qsGTpp LUMOa energy',eGT(nO(1)+1,1)) + call dump_test_value('U','qsGTpp HOMOa energy',eGT(nO(2),2)) + call dump_test_value('U','qsGTpp LUMOa energy',eGT(nO(2)+1,2)) end if diff --git a/src/GW/GG0W0.f90 b/src/GW/GG0W0.f90 index 8321b39..ccadf34 100644 --- a/src/GW/GG0W0.f90 +++ b/src/GW/GG0W0.f90 @@ -225,9 +225,9 @@ subroutine GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA if(dotest) then - call dump_test_value('G','GG0W0 correlation energy',EcRPA) - call dump_test_value('G','GG0W0 HOMO energy',eGW(nO)) - call dump_test_value('G','GG0W0 LUMO energy',eGW(nO+1)) + call dump_test_value('G','G0W0 correlation energy',EcRPA) + call dump_test_value('G','G0W0 HOMO energy',eGW(nO)) + call dump_test_value('G','G0W0 LUMO energy',eGW(nO+1)) end if diff --git a/src/GW/RG0W0.f90 b/src/GW/RG0W0.f90 index 400b61b..73c9dd2 100644 --- a/src/GW/RG0W0.f90 +++ b/src/GW/RG0W0.f90 @@ -237,9 +237,9 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA if(dotest) then - call dump_test_value('R','RG0W0 correlation energy',EcRPA) - call dump_test_value('R','RG0W0 HOMO energy',eGW(nO)) - call dump_test_value('R','RG0W0 LUMO energy',eGW(nO+1)) + call dump_test_value('R','G0W0 correlation energy',EcRPA) + call dump_test_value('R','G0W0 HOMO energy',eGW(nO)) + call dump_test_value('R','G0W0 LUMO energy',eGW(nO+1)) end if diff --git a/src/GW/UG0W0.f90 b/src/GW/UG0W0.f90 index 796f777..871c809 100644 --- a/src/GW/UG0W0.f90 +++ b/src/GW/UG0W0.f90 @@ -246,11 +246,11 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,sp if(dotest) then - call dump_test_value('U','UG0W0 correlation energy',EcRPA) - call dump_test_value('U','UG0W0 HOMOa energy',eGW(nO(1),1)) - call dump_test_value('U','UG0W0 LUMOa energy',eGW(nO(1)+1,1)) - call dump_test_value('U','UG0W0 HOMOa energy',eGW(nO(2),2)) - call dump_test_value('U','UG0W0 LUMOa energy',eGW(nO(2)+1,2)) + call dump_test_value('U','G0W0 correlation energy',EcRPA) + call dump_test_value('U','G0W0 HOMOa energy',eGW(nO(1),1)) + call dump_test_value('U','G0W0 LUMOa energy',eGW(nO(1)+1,1)) + call dump_test_value('U','G0W0 HOMOa energy',eGW(nO(2),2)) + call dump_test_value('U','G0W0 LUMOa energy',eGW(nO(2)+1,2)) end if diff --git a/src/GW/evGGW.f90 b/src/GW/evGGW.f90 index 713fe96..5780298 100644 --- a/src/GW/evGGW.f90 +++ b/src/GW/evGGW.f90 @@ -270,9 +270,9 @@ subroutine evGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop if(dotest) then - call dump_test_value('G','evGGW correlation energy',EcRPA) - call dump_test_value('G','evGGW HOMO energy',eGW(nO)) - call dump_test_value('G','evGGW LUMO energy',eGW(nO+1)) + call dump_test_value('G','evGW correlation energy',EcRPA) + call dump_test_value('G','evGW HOMO energy',eGW(nO)) + call dump_test_value('G','evGW LUMO energy',eGW(nO+1)) end if diff --git a/src/GW/evRGW.f90 b/src/GW/evRGW.f90 index da4642b..7d15040 100644 --- a/src/GW/evRGW.f90 +++ b/src/GW/evRGW.f90 @@ -281,9 +281,9 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop if(dotest) then - call dump_test_value('R','evRGW correlation energy',EcRPA) - call dump_test_value('R','evRGW HOMO energy',eGW(nO)) - call dump_test_value('R','evRGW LUMO energy',eGW(nO+1)) + call dump_test_value('R','evGW correlation energy',EcRPA) + call dump_test_value('R','evGW HOMO energy',eGW(nO)) + call dump_test_value('R','evGW LUMO energy',eGW(nO+1)) end if diff --git a/src/GW/evUGW.f90 b/src/GW/evUGW.f90 index 7bc58d6..2110f75 100644 --- a/src/GW/evUGW.f90 +++ b/src/GW/evUGW.f90 @@ -312,11 +312,11 @@ subroutine evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE if(dotest) then - call dump_test_value('U','evUGW correlation energy',EcRPA) - call dump_test_value('U','evUGW HOMOa energy',eGW(nO(1),1)) - call dump_test_value('U','evUGW LUMOa energy',eGW(nO(1)+1,1)) - call dump_test_value('U','evUGW HOMOa energy',eGW(nO(2),2)) - call dump_test_value('U','evUGW LUMOa energy',eGW(nO(2)+1,2)) + call dump_test_value('U','evGW correlation energy',EcRPA) + call dump_test_value('U','evGW HOMOa energy',eGW(nO(1),1)) + call dump_test_value('U','evGW LUMOa energy',eGW(nO(1)+1,1)) + call dump_test_value('U','evGW HOMOa energy',eGW(nO(2),2)) + call dump_test_value('U','evGW LUMOa energy',eGW(nO(2)+1,2)) end if diff --git a/src/GW/qsGGW.f90 b/src/GW/qsGGW.f90 index 814f51d..544dffb 100644 --- a/src/GW/qsGGW.f90 +++ b/src/GW/qsGGW.f90 @@ -443,9 +443,9 @@ subroutine qsGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop if(dotest) then - call dump_test_value('G','qsGGW correlation energy',EcRPA) - call dump_test_value('G','qsGGW HOMO energy',eGW(nO)) - call dump_test_value('G','qsGGW LUMO energy',eGW(nO+1)) + call dump_test_value('G','qsGW correlation energy',EcRPA) + call dump_test_value('G','qsGW HOMO energy',eGW(nO)) + call dump_test_value('G','qsGW LUMO energy',eGW(nO+1)) end if diff --git a/src/GW/qsUGW.f90 b/src/GW/qsUGW.f90 index 43abfcb..8105ba8 100644 --- a/src/GW/qsUGW.f90 +++ b/src/GW/qsUGW.f90 @@ -419,11 +419,11 @@ subroutine qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE if(dotest) then - call dump_test_value('U','qsUGW correlation energy',EcRPA) - call dump_test_value('U','qsUGW HOMOa energy',eGW(nO(1),1)) - call dump_test_value('U','qsUGW LUMOa energy',eGW(nO(1)+1,1)) - call dump_test_value('U','qsUGW HOMOa energy',eGW(nO(2),2)) - call dump_test_value('U','qsUGW LUMOa energy',eGW(nO(2)+1,2)) + call dump_test_value('U','qsGW correlation energy',EcRPA) + call dump_test_value('U','qsGW HOMOa energy',eGW(nO(1),1)) + call dump_test_value('U','qsGW LUMOa energy',eGW(nO(1)+1,1)) + call dump_test_value('U','qsGW HOMOa energy',eGW(nO(2),2)) + call dump_test_value('U','qsGW LUMOa energy',eGW(nO(2)+1,2)) end if diff --git a/src/HF/GHF.f90 b/src/HF/GHF.f90 index d8e24d7..cda520d 100644 --- a/src/HF/GHF.f90 +++ b/src/HF/GHF.f90 @@ -304,7 +304,7 @@ subroutine GHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu call dump_test_value('G','GHF HOMO energy',eHF(nO)) call dump_test_value('G','GHF LUMO energy',eHF(nO+1)) call dump_test_value('G','GHF dipole moment',norm2(dipole)) - - end if + + end if end subroutine diff --git a/src/HF/RHF.f90 b/src/HF/RHF.f90 index f07e4bd..796f6c0 100644 --- a/src/HF/RHF.f90 +++ b/src/HF/RHF.f90 @@ -201,7 +201,7 @@ subroutine RHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int,dipole) call print_RHF(nBas,nO,eHF,C,ENuc,ET,EV,EJ,EK,ERHF,dipole) -! Print test values +! Testing zone if(dotest) then diff --git a/src/MP/GMP2.f90 b/src/MP/GMP2.f90 index 9558629..7c95a02 100644 --- a/src/MP/GMP2.f90 +++ b/src/MP/GMP2.f90 @@ -178,7 +178,7 @@ subroutine GMP2(dotest,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EGHF,eHF,EcMP2) if(dotest) then - call dump_test_value('G','GMP2 correlation energy',EcMP2) + call dump_test_value('G','MP2 correlation energy',EcMP2) end if diff --git a/src/MP/RMP2.f90 b/src/MP/RMP2.f90 index f944599..e16fb10 100644 --- a/src/MP/RMP2.f90 +++ b/src/MP/RMP2.f90 @@ -175,7 +175,7 @@ subroutine RMP2(dotest,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF,EcMP2) if(dotest) then - call dump_test_value('R','RMP2 correlation energy',EcMP2) + call dump_test_value('R','MP2 correlation energy',EcMP2) end if diff --git a/src/MP/UMP2.f90 b/src/MP/UMP2.f90 index 3c19874..fee5982 100644 --- a/src/MP/UMP2.f90 +++ b/src/MP/UMP2.f90 @@ -160,7 +160,7 @@ subroutine UMP2(dotest,nBas,nC,nO,nV,nR,ERI_aa,ERI_ab,ERI_bb,ENuc,EUHF,eHF,Ec) if(dotest) then - call dump_test_value('U','UMP2 correlation energy',sum(Ec)) + call dump_test_value('U','MP2 correlation energy',sum(Ec)) end if diff --git a/src/RPA/phRRPAx.f90 b/src/RPA/phRRPAx.f90 index cca3076..d618b10 100644 --- a/src/RPA/phRRPAx.f90 +++ b/src/RPA/phRRPAx.f90 @@ -137,9 +137,11 @@ subroutine phRRPAx(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO end if +! Testing zone + if(dotest) then - call dump_test_value('R','phRRPAx correlation energy',sum(EcRPA)) + call dump_test_value('R','phRPAx correlation energy',sum(EcRPA)) end if diff --git a/src/RPA/phURPAx.f90 b/src/RPA/phURPAx.f90 index 1814a35..3b5017f 100644 --- a/src/RPA/phURPAx.f90 +++ b/src/RPA/phURPAx.f90 @@ -169,9 +169,11 @@ subroutine phURPAx(dotest,TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,n end if +! Testing zone + if(dotest) then - call dump_test_value('U','phURPAx correlation energy',sum(EcRPA)) + call dump_test_value('U','phRPAx correlation energy',sum(EcRPA)) end if diff --git a/src/RPA/ppRRPA.f90 b/src/RPA/ppRRPA.f90 index 660076c..db5ee38 100644 --- a/src/RPA/ppRRPA.f90 +++ b/src/RPA/ppRRPA.f90 @@ -152,7 +152,7 @@ subroutine ppRRPA(dotest,TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,EHF,E if(dotest) then - call dump_test_value('R','ppRRPA correlation energy',sum(EcRPA)) + call dump_test_value('R','ppRPA correlation energy',sum(EcRPA)) end if diff --git a/src/RPA/ppURPA.f90 b/src/RPA/ppURPA.f90 index 6380a65..e652bf4 100644 --- a/src/RPA/ppURPA.f90 +++ b/src/RPA/ppURPA.f90 @@ -156,9 +156,11 @@ subroutine ppURPA(dotest,TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,E ! end if +! Testing zone + if(dotest) then - call dump_test_value('U','ppURPA correlation energy',sum(EcRPA)) + call dump_test_value('U','ppRPA correlation energy',sum(EcRPA)) end if