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add more test in HF

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This commit is contained in:
Pierre-Francois Loos 2023-11-12 23:02:20 +01:00
parent 09992dba9d
commit ae21a778c1
7 changed files with 64 additions and 31 deletions
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21
src/HF/GHF.f90
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@ -1,5 +1,5 @@
subroutine GHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nBas2,nO,Ov,T,V,Hc,ERI,dipole_int,Or,EHF,e,c,P)
nBas,nBas2,nO,Ov,T,V,Hc,ERI,dipole_int,Or,EGHF,eHF,c,P)
! Perform unrestricted Hartree-Fock calculation
@ -66,8 +66,8 @@ subroutine GHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
! Output variables
double precision,intent(out) :: EHF
double precision,intent(out) :: e(nBas2)
double precision,intent(out) :: EGHF
double precision,intent(out) :: eHF(nBas2)
double precision,intent(inout):: C(nBas2,nBas2)
double precision,intent(out) :: P(nBas2,nBas2)
@ -202,7 +202,7 @@ subroutine GHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
! Diagonalize Fock matrix to get eigenvectors and eigenvalues
Cp(:,:) = Fp(:,:)
call diagonalize_matrix(nBas2,Cp,e)
call diagonalize_matrix(nBas2,Cp,eHF)
! Back-transform eigenvectors in non-orthogonal basis
@ -261,12 +261,12 @@ subroutine GHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
! Total energy
EHF = ET + EV + EJ + EK
EGHF = ET + EV + EJ + EK
! Dump results
write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X)') &
'|',nSCF,'|',EHF + ENuc,'|',EJ,'|',EK,'|',Conv,'|'
'|',nSCF,'|',EGHF + ENuc,'|',EJ,'|',EK,'|',Conv,'|'
end do
write(*,*)'-----------------------------------------------------------------------------'
@ -290,17 +290,20 @@ subroutine GHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
! Compute dipole moments
call dipole_moment(nBas2,P,nNuc,ZNuc,rNuc,dipole_int,dipole)
call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int,dipole)
! Compute final GHF energy
call print_GHF(nBas,nBas2,nO,e,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole)
call print_GHF(nBas,nBas2,nO,eHF,C,P,ENuc,ET,EV,EJ,EK,EGHF,dipole)
! Print test values
if(dotest) then
call dump_test_value('G','GHF energy',EHF)
call dump_test_value('G','GHF energy',EGHF)
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

23
src/HF/RHF.f90
View File

@ -1,5 +1,5 @@
subroutine RHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EHF,e,c,P)
nBas,nO,S,T,V,Hc,ERI,dipole_int,X,ERHF,eHF,c,P)
! Perform restricted Hartree-Fock calculation
@ -56,8 +56,8 @@ subroutine RHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
! Output variables
double precision,intent(out) :: EHF
double precision,intent(out) :: e(nBas)
double precision,intent(out) :: ERHF
double precision,intent(out) :: eHF(nBas)
double precision,intent(inout):: c(nBas,nBas)
double precision,intent(out) :: P(nBas,nBas)
@ -138,7 +138,7 @@ subroutine RHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
Fp = matmul(transpose(X),matmul(F,X))
cp(:,:) = Fp(:,:)
call diagonalize_matrix(nBas,cp,e)
call diagonalize_matrix(nBas,cp,eHF)
c = matmul(X,cp)
! Density matrix
@ -147,7 +147,7 @@ subroutine RHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
! Compute HF energy
EHF = trace_matrix(nBas,matmul(P,Hc)) &
ERHF = trace_matrix(nBas,matmul(P,Hc)) &
+ 0.5d0*trace_matrix(nBas,matmul(P,J)) &
+ 0.25d0*trace_matrix(nBas,matmul(P,K))
@ -155,7 +155,7 @@ subroutine RHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
if(nBas > nO) then
Gap = e(nO+1) - e(nO)
Gap = eHF(nO+1) - eHF(nO)
else
@ -166,7 +166,7 @@ subroutine RHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
! Dump results
write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
'|',nSCF,'|',EHF+ENuc,'|',Conv,'|',Gap,'|'
'|',nSCF,'|',ERHF+ENuc,'|',Conv,'|',Gap,'|'
end do
write(*,*)'----------------------------------------------------'
@ -194,18 +194,21 @@ subroutine RHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
EV = trace_matrix(nBas,matmul(P,V))
EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
EK = 0.25d0*trace_matrix(nBas,matmul(P,K))
EHF = ET + EV + EJ + EK
ERHF = ET + EV + EJ + EK
! Compute dipole moments
call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int,dipole)
call print_RHF(nBas,nO,e,C,ENuc,ET,EV,EJ,EK,EHF,dipole)
call print_RHF(nBas,nO,eHF,C,ENuc,ET,EV,EJ,EK,ERHF,dipole)
! Print test values
if(dotest) then
call dump_test_value('R','RHF energy',EHF)
call dump_test_value('R','RHF energy',ERHF)
call dump_test_value('R','RHF HOMO energy',eHF(nO))
call dump_test_value('R','RHF LUMO energy',eHF(nO+1))
call dump_test_value('R','RHF dipole moment',norm2(dipole))
end if

21
src/HF/UHF.f90
View File

@ -1,5 +1,5 @@
subroutine UHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EHF,e,c,P)
nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EUHF,eHF,c,P)
! Perform unrestricted Hartree-Fock calculation
@ -59,8 +59,8 @@ subroutine UHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
! Output variables
double precision,intent(out) :: EHF
double precision,intent(out) :: e(nBas,nspin)
double precision,intent(out) :: EUHF
double precision,intent(out) :: eHF(nBas,nspin)
double precision,intent(inout):: c(nBas,nBas,nspin)
double precision,intent(out) :: P(nBas,nBas,nspin)
@ -172,7 +172,7 @@ subroutine UHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
cp(:,:,:) = Fp(:,:,:)
do ispin=1,nspin
call diagonalize_matrix(nBas,cp(:,:,ispin),e(:,ispin))
call diagonalize_matrix(nBas,cp(:,:,ispin),eHF(:,ispin))
end do
! Back-transform eigenvectors in non-orthogonal basis
@ -221,12 +221,12 @@ subroutine UHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
! Total energy
EHF = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:))
EUHF = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:))
! Dump results
write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X)') &
'|',nSCF,'|',EHF + ENuc,'|',sum(Ex(:)),'|',Conv,'|'
'|',nSCF,'|',EUHF + ENuc,'|',sum(Ex(:)),'|',Conv,'|'
end do
write(*,*)'----------------------------------------------------------'
@ -251,14 +251,19 @@ subroutine UHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
! Compute final UHF energy
call dipole_moment(nBas,P(:,:,1)+P(:,:,2),nNuc,ZNuc,rNuc,dipole_int,dipole)
call print_UHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole)
call print_UHF(nBas,nO,S,eHF,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
! Print test values
if(dotest) then
call dump_test_value('U','UHF energy',EHF)
call dump_test_value('U','UHF energy',EUHF)
call dump_test_value('U','UHF HOMOa energy',eHF(nO(1),1))
call dump_test_value('U','UHF HOMOb energy',eHF(nO(2),2))
call dump_test_value('U','UHF LUMOa energy',eHF(nO(1)+1,1))
call dump_test_value('U','UHF LUMOb energy',eHF(nO(2)+1,2))
call dump_test_value('U','UHF dipole moment',norm2(dipole))
end if

4
src/test/check_test_value.f90
View File

@ -51,9 +51,9 @@ subroutine check_test_value(branch)
read(12,'(F20.15)',end=12) reference
if(abs(value-reference) < cutoff) then
answer = '..... [SUCCESS]'
answer = '.......... :-)'
else
answer = '..... [FAILED] '
answer = '.......... :-( '
failed = .true.
end if
write(*,'(1X,A1,1X,A30,1X,A1,1X,3F15.10,1X,A1,1X,A15,1X,A1)') &

6
test/Gtest_ref.dat
View File

@ -1,5 +1,11 @@
GHF energy
-85.160473883160876
GHF HOMO energy
-0.501365804897696
GHF LUMO energy
0.203278954950924
GHF dipole moment
0.714967673390535
GMP2 correlation energy
-0.128988144318866
phGRPA corrlation energy

6
test/Rtest_ref.dat
View File

@ -1,5 +1,11 @@
RHF energy
-85.160473883160876
RHF HOMO energy
-0.501365804897693
RHF LUMO energy
0.203278954950938
RHF dipole moment
0.611349538338893
ROHF energy
-85.160473714509976
RMP2 correlation energy

10
test/Utest_ref.dat
View File

@ -1,5 +1,15 @@
UHF energy
-85.160473883160819
UHF HOMOa energy
-0.501365804897699
UHF HOMOb energy
-0.501365804897702
UHF LUMOa energy
0.203278954950949
UHF LUMOb energy
0.203278954950948
UHF dipole moment
0.611349538338891
UMP2 correlation energy
-0.128988144318865
phURPA correlation energy