PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-11-03 20:53:53 +01:00
Code Releases Activity

modify print in test

Browse Source
This commit is contained in:
Pierre-Francois Loos 2023-11-14 14:31:27 +01:00
parent 0bb137ed57
commit ff8557b684
35 changed files with 117 additions and 111 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

20
input/methods
View File

@ -1,20 +1,20 @@
# RHF UHF GHF ROHF # RHF UHF GHF ROHF
F F T F T F F F
# MP2 MP3 # MP2 MP3
F F T T
# CCD pCCD DCD CCSD CCSD(T) # CCD pCCD DCD CCSD CCSD(T)
F F F F F T T T T F
# drCCD rCCD crCCD lCCD # drCCD rCCD crCCD lCCD
F F F F T T T T
# CIS CIS(D) CID CISD FCI # CIS CIS(D) CID CISD FCI
F F F F F T F F F F
# phRPA phRPAx crRPA ppRPA # phRPA phRPAx crRPA ppRPA
T T T F T T T T
# G0F2 evGF2 qsGF2 G0F3 evGF3 # G0F2 evGF2 qsGF2 G0F3 evGF3
F F F F F T T F F F
# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW # 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 # G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
F F F F F F T T F F F F
# Rtest Utest Gtest # Rtest Utest Gtest
F F F T F F

8
src/CI/RCIS.f90
View File

@ -57,7 +57,7 @@ subroutine RCIS(dotest,singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_in
endif endif
call diagonalize_matrix(nS,A,Om) 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)) call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,transpose(A),transpose(A))
if(dump_trans) then 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 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 end if
@ -93,7 +93,7 @@ subroutine RCIS(dotest,singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_in
endif endif
call diagonalize_matrix(nS,A,Om) 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)) call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,transpose(A),transpose(A))
if(dump_trans) then 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 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 end if

8
src/CI/UCIS.f90
View File

@ -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) call diagonalize_matrix(nS_sc,A_sc,Om_sc)
A_sc(:,:) = transpose(A_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, & 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) 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 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 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) call diagonalize_matrix(nS_sf,A_sf,Om_sf)
A_sf(:,:) = transpose(A_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, & 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) 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 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 end if

6
src/GF/GG0F2.f90
View File

@ -120,9 +120,9 @@ subroutine GG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,linearize,eta,regularize,
if(dotest) then if(dotest) then
call dump_test_value('G','GG0F2 correlation energy',Ec) call dump_test_value('G','G0F2 correlation energy',Ec)
call dump_test_value('G','GG0F2 HOMO energy',eGF(nO)) call dump_test_value('G','G0F2 HOMO energy',eGF(nO))
call dump_test_value('G','GG0F2 LUMO energy',eGF(nO+1)) call dump_test_value('G','G0F2 LUMO energy',eGF(nO+1))
end if end if

6
src/GF/RG0F2.f90
View File

@ -127,9 +127,9 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,
if(dotest) then if(dotest) then
call dump_test_value('R','RG0F2 correlation energy',Ec) call dump_test_value('R','G0F2 correlation energy',Ec)
call dump_test_value('R','RG0F2 HOMO energy',eGF(nO)) call dump_test_value('R','G0F2 HOMO energy',eGF(nO))
call dump_test_value('R','RG0F2 LUMO energy',eGF(nO+1)) call dump_test_value('R','G0F2 LUMO energy',eGF(nO+1))
end if end if

10
src/GF/UG0F2.f90
View File

@ -132,11 +132,11 @@ subroutine UG0F2(dotest,BSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,linearize,eta
if(dotest) then if(dotest) then
call dump_test_value('U','UG0F2 correlation energy',Ec) call dump_test_value('U','G0F2 correlation energy',Ec)
call dump_test_value('U','UG0F2 HOMOa energy',eGF(nO(1),1)) call dump_test_value('U','G0F2 HOMOa energy',eGF(nO(1),1))
call dump_test_value('U','UG0F2 LUMOa energy',eGF(nO(1)+1,1)) call dump_test_value('U','G0F2 LUMOa energy',eGF(nO(1)+1,1))
call dump_test_value('U','UG0F2 HOMOa energy',eGF(nO(2),2)) call dump_test_value('U','G0F2 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 LUMOa energy',eGF(nO(2)+1,2))
end if end if

6
src/GF/evGGF2.f90
View File

@ -176,9 +176,9 @@ subroutine evGGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis, &
if(dotest) then if(dotest) then
call dump_test_value('G','evGGF2 correlation energy',Ec) call dump_test_value('G','evGF2 correlation energy',Ec)
call dump_test_value('G','evGGF2 HOMO energy',eGF(nO)) call dump_test_value('G','evGF2 HOMO energy',eGF(nO))
call dump_test_value('G','evGGF2 LUMO energy',eGF(nO+1)) call dump_test_value('G','evGF2 LUMO energy',eGF(nO+1))
end if end if

6
src/GF/evRGF2.f90
View File

@ -183,9 +183,9 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si
if(dotest) then if(dotest) then
call dump_test_value('R','evRGF2 correlation energy',Ec) call dump_test_value('R','evGF2 correlation energy',Ec)
call dump_test_value('R','evRGF2 HOMO energy',eGF(nO)) call dump_test_value('R','evGF2 HOMO energy',eGF(nO))
call dump_test_value('R','evRGF2 LUMO energy',eGF(nO+1)) call dump_test_value('R','evGF2 LUMO energy',eGF(nO+1))
end if end if

6
src/GF/qsRGF2.f90
View File

@ -295,9 +295,9 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,si
if(dotest) then if(dotest) then
call dump_test_value('R','qsRGF2 correlation energy',Ec) call dump_test_value('R','qsGF2 correlation energy',Ec)
call dump_test_value('R','qsRGF2 HOMO energy',eGF(nO)) call dump_test_value('R','qsGF2 HOMO energy',eGF(nO))
call dump_test_value('R','qsRGF2 LUMO energy',eGF(nO+1)) call dump_test_value('R','qsGF2 LUMO energy',eGF(nO+1))
end if end if

6
src/GT/RG0T0eh.f90
View File

@ -172,9 +172,9 @@ subroutine RG0T0eh(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,T
if(dotest) then if(dotest) then
call dump_test_value('R','RG0T0eh correlation energy',EcRPA) call dump_test_value('R','G0T0eh correlation energy',EcRPA)
call dump_test_value('R','RG0T0eh HOMO energy',eGT(nO)) call dump_test_value('R','G0T0eh HOMO energy',eGT(nO))
call dump_test_value('R','RG0T0eh LUMO energy',eGT(nO+1)) call dump_test_value('R','G0T0eh LUMO energy',eGT(nO+1))
end if end if

6
src/GT/RG0T0pp.f90
View File

@ -328,9 +328,9 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d
if(dotest) then if(dotest) then
call dump_test_value('R','RG0T0pp correlation energy',sum(EcRPA)) call dump_test_value('R','G0T0pp correlation energy',sum(EcRPA))
call dump_test_value('R','RG0T0pp HOMO energy',eGT(nO)) call dump_test_value('R','G0T0pp HOMO energy',eGT(nO))
call dump_test_value('R','RG0T0pp LUMO energy',eGT(nO+1)) call dump_test_value('R','G0T0pp LUMO energy',eGT(nO+1))
end if end if

10
src/GT/UG0T0pp.f90
View File

@ -241,11 +241,11 @@ subroutine UG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,
if(dotest) then if(dotest) then
call dump_test_value('U','UG0T0pp correlation energy',sum(EcRPA)) call dump_test_value('U','G0T0pp correlation energy',sum(EcRPA))
call dump_test_value('U','UG0T0pp HOMOa energy',eGT(nO(1),1)) call dump_test_value('U','G0T0pp HOMOa energy',eGT(nO(1),1))
call dump_test_value('U','UG0T0pp LUMOa energy',eGT(nO(1)+1,1)) call dump_test_value('U','G0T0pp LUMOa energy',eGT(nO(1)+1,1))
call dump_test_value('U','UG0T0pp HOMOa energy',eGT(nO(2),2)) call dump_test_value('U','G0T0pp 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 LUMOa energy',eGT(nO(2)+1,2))
end if end if

6
src/GT/evRGTeh.f90
View File

@ -302,9 +302,9 @@ subroutine evRGTeh(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,d
if(dotest) then if(dotest) then
call dump_test_value('R','evRGTeh correlation energy',EcRPA) call dump_test_value('R','evGTeh correlation energy',EcRPA)
call dump_test_value('R','evRGTeh HOMO energy',eGT(nO)) call dump_test_value('R','evGTeh HOMO energy',eGT(nO))
call dump_test_value('R','evRGTeh LUMO energy',eGT(nO+1)) call dump_test_value('R','evGTeh LUMO energy',eGT(nO+1))
end if end if

6
src/GT/evRGTpp.f90
View File

@ -317,9 +317,9 @@ subroutine evRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,B
if(dotest) then if(dotest) then
call dump_test_value('R','evRGTpp correlation energy',sum(EcRPA)) call dump_test_value('R','evGTpp correlation energy',sum(EcRPA))
call dump_test_value('R','evRGTpp HOMO energy',eGT(nO)) call dump_test_value('R','evGTpp HOMO energy',eGT(nO))
call dump_test_value('R','evRGTpp LUMO energy',eGT(nO+1)) call dump_test_value('R','evGTpp LUMO energy',eGT(nO+1))
end if end if

10
src/GT/evUGTpp.f90
View File

@ -291,11 +291,11 @@ subroutine evUGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,B
if(dotest) then if(dotest) then
call dump_test_value('U','evUGTpp correlation energy',sum(EcRPA)) call dump_test_value('U','evGTpp correlation energy',sum(EcRPA))
call dump_test_value('U','evUGTpp HOMOa energy',eGT(nO(1),1)) call dump_test_value('U','evGTpp HOMOa energy',eGT(nO(1),1))
call dump_test_value('U','evUGTpp LUMOa energy',eGT(nO(1)+1,1)) call dump_test_value('U','evGTpp LUMOa energy',eGT(nO(1)+1,1))
call dump_test_value('U','evUGTpp HOMOa energy',eGT(nO(2),2)) call dump_test_value('U','evGTpp 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 LUMOa energy',eGT(nO(2)+1,2))
end if end if

6
src/GT/qsRGTeh.f90
View File

@ -338,9 +338,9 @@ subroutine qsRGTeh(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,d
if(dotest) then if(dotest) then
call dump_test_value('R','qsRGTeh correlation energy',EcRPA) call dump_test_value('R','qsGTeh correlation energy',EcRPA)
call dump_test_value('R','qsRGTeh HOMO energy',eGT(nO)) call dump_test_value('R','qsGTeh HOMO energy',eGT(nO))
call dump_test_value('R','qsRGTeh LUMO energy',eGT(nO+1)) call dump_test_value('R','qsGTeh LUMO energy',eGT(nO+1))
end if end if

6
src/GT/qsRGTpp.f90
View File

@ -385,9 +385,9 @@ subroutine qsRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,d
if(dotest) then if(dotest) then
call dump_test_value('R','qsRGTpp correlation energy',sum(EcRPA)) call dump_test_value('R','qsGTpp correlation energy',sum(EcRPA))
call dump_test_value('R','qsRGTpp HOMO energy',eGT(nO)) call dump_test_value('R','qsGTpp HOMO energy',eGT(nO))
call dump_test_value('R','qsRGTpp LUMO energy',eGT(nO+1)) call dump_test_value('R','qsGTpp LUMO energy',eGT(nO+1))
end if end if

10
src/GT/qsUGTpp.f90
View File

@ -416,11 +416,11 @@ write(*,*) 'EcGM', EcGM(1)
if(dotest) then if(dotest) then
call dump_test_value('U','qsUGTpp correlation energy',sum(EcRPA)) call dump_test_value('U','qsGTpp correlation energy',sum(EcRPA))
call dump_test_value('U','qsUGTpp HOMOa energy',eGT(nO(1),1)) call dump_test_value('U','qsGTpp HOMOa energy',eGT(nO(1),1))
call dump_test_value('U','qsUGTpp LUMOa energy',eGT(nO(1)+1,1)) call dump_test_value('U','qsGTpp LUMOa energy',eGT(nO(1)+1,1))
call dump_test_value('U','qsUGTpp HOMOa energy',eGT(nO(2),2)) call dump_test_value('U','qsGTpp 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 LUMOa energy',eGT(nO(2)+1,2))
end if end if

6
src/GW/GG0W0.f90
View File

@ -225,9 +225,9 @@ subroutine GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
if(dotest) then if(dotest) then
call dump_test_value('G','GG0W0 correlation energy',EcRPA) call dump_test_value('G','G0W0 correlation energy',EcRPA)
call dump_test_value('G','GG0W0 HOMO energy',eGW(nO)) call dump_test_value('G','G0W0 HOMO energy',eGW(nO))
call dump_test_value('G','GG0W0 LUMO energy',eGW(nO+1)) call dump_test_value('G','G0W0 LUMO energy',eGW(nO+1))
end if end if

6
src/GW/RG0W0.f90
View File

@ -237,9 +237,9 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
if(dotest) then if(dotest) then
call dump_test_value('R','RG0W0 correlation energy',EcRPA) call dump_test_value('R','G0W0 correlation energy',EcRPA)
call dump_test_value('R','RG0W0 HOMO energy',eGW(nO)) call dump_test_value('R','G0W0 HOMO energy',eGW(nO))
call dump_test_value('R','RG0W0 LUMO energy',eGW(nO+1)) call dump_test_value('R','G0W0 LUMO energy',eGW(nO+1))
end if end if

10
src/GW/UG0W0.f90
View File

@ -246,11 +246,11 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,sp
if(dotest) then if(dotest) then
call dump_test_value('U','UG0W0 correlation energy',EcRPA) call dump_test_value('U','G0W0 correlation energy',EcRPA)
call dump_test_value('U','UG0W0 HOMOa energy',eGW(nO(1),1)) call dump_test_value('U','G0W0 HOMOa energy',eGW(nO(1),1))
call dump_test_value('U','UG0W0 LUMOa energy',eGW(nO(1)+1,1)) call dump_test_value('U','G0W0 LUMOa energy',eGW(nO(1)+1,1))
call dump_test_value('U','UG0W0 HOMOa energy',eGW(nO(2),2)) call dump_test_value('U','G0W0 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 LUMOa energy',eGW(nO(2)+1,2))
end if end if

6
src/GW/evGGW.f90
View File

@ -270,9 +270,9 @@ subroutine evGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
if(dotest) then if(dotest) then
call dump_test_value('G','evGGW correlation energy',EcRPA) call dump_test_value('G','evGW correlation energy',EcRPA)
call dump_test_value('G','evGGW HOMO energy',eGW(nO)) call dump_test_value('G','evGW HOMO energy',eGW(nO))
call dump_test_value('G','evGGW LUMO energy',eGW(nO+1)) call dump_test_value('G','evGW LUMO energy',eGW(nO+1))
end if end if

6
src/GW/evRGW.f90
View File

@ -281,9 +281,9 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
if(dotest) then if(dotest) then
call dump_test_value('R','evRGW correlation energy',EcRPA) call dump_test_value('R','evGW correlation energy',EcRPA)
call dump_test_value('R','evRGW HOMO energy',eGW(nO)) call dump_test_value('R','evGW HOMO energy',eGW(nO))
call dump_test_value('R','evRGW LUMO energy',eGW(nO+1)) call dump_test_value('R','evGW LUMO energy',eGW(nO+1))
end if end if

10
src/GW/evUGW.f90
View File

@ -312,11 +312,11 @@ subroutine evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE
if(dotest) then if(dotest) then
call dump_test_value('U','evUGW correlation energy',EcRPA) call dump_test_value('U','evGW correlation energy',EcRPA)
call dump_test_value('U','evUGW HOMOa energy',eGW(nO(1),1)) call dump_test_value('U','evGW HOMOa energy',eGW(nO(1),1))
call dump_test_value('U','evUGW LUMOa energy',eGW(nO(1)+1,1)) call dump_test_value('U','evGW LUMOa energy',eGW(nO(1)+1,1))
call dump_test_value('U','evUGW HOMOa energy',eGW(nO(2),2)) call dump_test_value('U','evGW 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 LUMOa energy',eGW(nO(2)+1,2))
end if end if

6
src/GW/qsGGW.f90
View File

@ -443,9 +443,9 @@ subroutine qsGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
if(dotest) then if(dotest) then
call dump_test_value('G','qsGGW correlation energy',EcRPA) call dump_test_value('G','qsGW correlation energy',EcRPA)
call dump_test_value('G','qsGGW HOMO energy',eGW(nO)) call dump_test_value('G','qsGW HOMO energy',eGW(nO))
call dump_test_value('G','qsGGW LUMO energy',eGW(nO+1)) call dump_test_value('G','qsGW LUMO energy',eGW(nO+1))
end if end if

10
src/GW/qsUGW.f90
View File

@ -419,11 +419,11 @@ subroutine qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE
if(dotest) then if(dotest) then
call dump_test_value('U','qsUGW correlation energy',EcRPA) call dump_test_value('U','qsGW correlation energy',EcRPA)
call dump_test_value('U','qsUGW HOMOa energy',eGW(nO(1),1)) call dump_test_value('U','qsGW HOMOa energy',eGW(nO(1),1))
call dump_test_value('U','qsUGW LUMOa energy',eGW(nO(1)+1,1)) call dump_test_value('U','qsGW LUMOa energy',eGW(nO(1)+1,1))
call dump_test_value('U','qsUGW HOMOa energy',eGW(nO(2),2)) call dump_test_value('U','qsGW 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 LUMOa energy',eGW(nO(2)+1,2))
end if end if

2
src/HF/RHF.f90
View File

@ -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 dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int,dipole)
call print_RHF(nBas,nO,eHF,C,ENuc,ET,EV,EJ,EK,ERHF,dipole) call print_RHF(nBas,nO,eHF,C,ENuc,ET,EV,EJ,EK,ERHF,dipole)
! Print test values ! Testing zone
if(dotest) then if(dotest) then

2
src/MP/GMP2.f90
View File

@ -178,7 +178,7 @@ subroutine GMP2(dotest,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EGHF,eHF,EcMP2)
if(dotest) then if(dotest) then
call dump_test_value('G','GMP2 correlation energy',EcMP2) call dump_test_value('G','MP2 correlation energy',EcMP2)
end if end if

2
src/MP/RMP2.f90
View File

@ -175,7 +175,7 @@ subroutine RMP2(dotest,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF,EcMP2)
if(dotest) then if(dotest) then
call dump_test_value('R','RMP2 correlation energy',EcMP2) call dump_test_value('R','MP2 correlation energy',EcMP2)
end if end if

2
src/MP/UMP2.f90
View File

@ -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 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 end if

4
src/RPA/phRRPAx.f90
View File

@ -137,9 +137,11 @@ subroutine phRRPAx(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO
end if end if
! Testing zone
if(dotest) then 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 end if

4
src/RPA/phURPAx.f90
View File

@ -169,9 +169,11 @@ subroutine phURPAx(dotest,TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,n
end if end if
! Testing zone
if(dotest) then 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 end if

2
src/RPA/ppRRPA.f90
View File

@ -152,7 +152,7 @@ subroutine ppRRPA(dotest,TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,EHF,E
if(dotest) then 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 end if

4
src/RPA/ppURPA.f90
View File

@ -156,9 +156,11 @@ subroutine ppURPA(dotest,TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,E
! end if ! end if
! Testing zone
if(dotest) then 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 end if