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introducing test in HF routines

This commit is contained in:
Pierre-Francois Loos 2023-11-11 10:21:00 +01:00
parent ea378bf883
commit a528f819b1
13 changed files with 136 additions and 60 deletions
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10
src/HF/GHF.f90
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@ -1,4 +1,4 @@
subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
subroutine GHF(doGtest,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)
! Perform unrestricted Hartree-Fock calculation
@ -8,6 +8,8 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
! Input variables
logical,intent(in) :: doGtest
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
integer,intent(in) :: guess_type
@ -294,4 +296,10 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
call print_GHF(nBas,nBas2,nO,e,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole)
! Print test values
if(doGtest) then
end if
end subroutine

10
src/HF/RHF.f90
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@ -1,4 +1,4 @@
subroutine RHF(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
subroutine RHF(doRtest,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)
! Perform restricted Hartree-Fock calculation
@ -8,6 +8,8 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc
! Input variables
logical,intent(in) :: doRtest
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
integer,intent(in) :: guess_type
@ -199,4 +201,10 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc
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)
! Print test values
if(doRtest) then
end if
end subroutine

10
src/HF/ROHF.f90
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@ -1,4 +1,4 @@
subroutine ROHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
subroutine ROHF(doRtest,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,Ptot)
! Perform restricted open-shell Hartree-Fock calculation
@ -8,6 +8,8 @@ subroutine ROHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc
! Input variables
logical,intent(in) :: doRtest
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
integer,intent(in) :: guess_type
@ -241,4 +243,10 @@ subroutine ROHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc
call dipole_moment(nBas,Ptot,nNuc,ZNuc,rNuc,dipole_int,dipole)
call print_ROHF(nBas,nO,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole)
! Print test values
if(doRtest) then
end if
end subroutine

11
src/HF/UHF.f90
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@ -1,4 +1,4 @@
subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
subroutine UHF(doUtest,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)
! Perform unrestricted Hartree-Fock calculation
@ -8,6 +8,8 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
! Input variables
logical,intent(in) :: doUtest
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
integer,intent(in) :: guess_type
@ -251,4 +253,11 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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)
! Print test values
if(doUtest) then
end if
end subroutine

16
src/QuAcK/GQuAcK.f90
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@ -1,14 +1,16 @@
subroutine GQuAcK(doGHF,dostab,dosearch,doMP2,doMP3,dophRPA,dophRPAx,doppRPA, &
doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2, &
nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc,S,T,V,Hc,X,dipole_int_AO,ERI_AO, &
maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,reg_MP, &
TDA,maxSCF_GF,max_diis_GF,thresh_GF,lin_GF,reg_GF,eta_GF, &
maxSCF_GW,max_diis_GW,thresh_GW,TDA_W,lin_GW,reg_GW,eta_GW, &
subroutine GQuAcK(doGtest,doGHF,dostab,dosearch,doMP2,doMP3,dophRPA,dophRPAx,doppRPA, &
doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2, &
nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc,S,T,V,Hc,X,dipole_int_AO,ERI_AO, &
maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,reg_MP, &
TDA,maxSCF_GF,max_diis_GF,thresh_GF,lin_GF,reg_GF,eta_GF, &
maxSCF_GW,max_diis_GW,thresh_GW,TDA_W,lin_GW,reg_GW,eta_GW, &
dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS)
implicit none
include 'parameters.h'
logical,intent(in) :: doGtest
logical,intent(in) :: doGHF
logical,intent(in) :: dostab
logical,intent(in) :: dosearch
@ -101,7 +103,7 @@ subroutine GQuAcK(doGHF,dostab,dosearch,doMP2,doMP3,dophRPA,dophRPAx,doppRPA,
if(doGHF) then
call wall_time(start_HF)
call GHF(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
call GHF(doGtest,maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nBas2,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EHF,epsHF,cHF,PHF)
call wall_time(end_HF)

11
src/QuAcK/QuAcK.f90
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@ -66,6 +66,8 @@ program QuAcK
logical :: dophBSE,dophBSE2,doppBSE,dBSE,dTDA
logical :: doACFDT,exchange_kernel,doXBS
logical :: doRtest,doUtest,doGtest
!-------------!
! Hello World !
!-------------!
@ -101,7 +103,8 @@ program QuAcK
doG0W0,doevGW,doqsGW,doSRGqsGW, &
doufG0W0,doufGW, &
doG0T0pp,doevGTpp,doqsGTpp, &
doG0T0eh,doevGTeh,doqsGTeh)
doG0T0eh,doevGTeh,doqsGTeh, &
doRtest,doUtest,doGtest)
!--------------------------!
! Read options for methods !
@ -185,7 +188,7 @@ program QuAcK
!-------------------------!
if(doRQuAcK) &
call RQuAcK(doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
call RQuAcK(doRtest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
@ -200,7 +203,7 @@ program QuAcK
!---------------------------!
if(doUQuAcK) &
call UQuAcK(doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
call UQuAcK(doUtest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
@ -215,7 +218,7 @@ program QuAcK
!--------------------------!
if(doGQuAcK) &
call GQuAcK(doGHF,dostab,dosearch,doMP2,doMP3,dophRPA,dophRPAx,doppRPA, &
call GQuAcK(doGtest,doGHF,dostab,dosearch,doMP2,doMP3,dophRPA,dophRPAx,doppRPA, &
doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2, &
nNuc,nBas,sum(nC),sum(nO),sum(nV),sum(nR),ENuc,ZNuc,rNuc,S,T,V,Hc,X,dipole_int_AO,ERI_AO, &
maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,reg_MP, &

8
src/QuAcK/RQuAcK.f90
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@ -1,4 +1,4 @@
subroutine RQuAcK(doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
subroutine RQuAcK(doRtest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
@ -13,6 +13,8 @@ subroutine RQuAcK(doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
implicit none
include 'parameters.h'
logical,intent(in) :: doRtest
logical,intent(in) :: doRHF,doROHF
logical,intent(in) :: dostab
logical,intent(in) :: dosearch
@ -115,7 +117,7 @@ subroutine RQuAcK(doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
if(doRHF) then
call wall_time(start_HF)
call RHF(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
call RHF(doRtest,maxSCF_HF,thresh_HF,max_diis_HF,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EHF,epsHF,cHF,PHF)
call wall_time(end_HF)
@ -128,7 +130,7 @@ subroutine RQuAcK(doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
if(doROHF) then
call wall_time(start_HF)
call ROHF(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
call ROHF(doRtest,maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EHF,epsHF,cHF,PHF)
call wall_time(end_HF)

6
src/QuAcK/UQuAcK.f90
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@ -1,4 +1,4 @@
subroutine UQuAcK(doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
subroutine UQuAcK(doUtest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
@ -11,6 +11,8 @@ subroutine UQuAcK(doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,do
implicit none
include 'parameters.h'
logical,intent(in) :: doUtest
logical,intent(in) :: doUHF
logical,intent(in) :: dostab
logical,intent(in) :: dosearch
@ -114,7 +116,7 @@ subroutine UQuAcK(doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,do
if(doUHF) then
call wall_time(start_HF)
call UHF(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
call UHF(doUtest,maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EHF,epsHF,cHF,PHF)
call wall_time(end_HF)

19
src/QuAcK/read_methods.f90
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@ -9,7 +9,8 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
doG0W0,doevGW,doqsGW,doSRGqsGW, &
doufG0W0,doufGW, &
doG0T0pp,doevGTpp,doqsGTpp, &
doG0T0eh,doevGTeh,doqsGTeh)
doG0T0eh,doevGTeh,doqsGTeh, &
doRtest,doUtest,doGtest)
! Read desired methods
@ -28,6 +29,8 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
logical,intent(out) :: doG0T0pp,doevGTpp,doqsGTpp
logical,intent(out) :: doG0T0eh,doevGTeh,doqsGTeh
logical,intent(out) :: doRtest,doUtest,doGtest
! Local variables
character(len=1) :: ans1,ans2,ans3,ans4,ans5,ans6
@ -173,7 +176,19 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
if(ans5 == 'T') doevGTeh = .true.
if(ans6 == 'T') doqsGTeh = .true.
! Close file with geometry specification
! Read test
doRtest = .false.
doUtest = .false.
doGtest = .false.
read(1,*)
read(1,*) ans1,ans2,ans3
if(ans1 == 'T') doRtest = .true.
if(ans2 == 'T') doUtest = .true.
if(ans3 == 'T') doGtest = .true.
! Close file
close(unit=1)

19
src/test/Gtest.f90 Executable file
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@ -0,0 +1,19 @@
subroutine Gtest()
implicit none
! Input variables
! Local variables
! Output variables
write(*,*) '*****************************************'
write(*,*) '* Testing Generalized Branch of QuAcK...*'
write(*,*) '*****************************************'
write(*,*) '***************************'
write(*,*) '* End of Generalized Test *'
write(*,*) '***************************'
end subroutine

19
src/test/Rtest.f90 Executable file
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@ -0,0 +1,19 @@
subroutine Rtest()
implicit none
! Input variables
! Local variables
! Output variables
write(*,*) '****************************************'
write(*,*) '* Testing Restricted Branch of QuAcK...*'
write(*,*) '****************************************'
write(*,*) '**************************'
write(*,*) '* End of Restricted Test *'
write(*,*) '**************************'
end subroutine

19
src/test/Utest.f90 Executable file
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@ -0,0 +1,19 @@
subroutine Utest()
implicit none
! Input variables
! Local variables
! Output variables
write(*,*) '******************************************'
write(*,*) '* Testing Unrestricted Branch of QuAcK...*'
write(*,*) '******************************************'
write(*,*) '****************************'
write(*,*) '* End of Unrestricted Test *'
write(*,*) '****************************'
end subroutine

38
test/test_QuAcK.sh
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@ -1,38 +0,0 @@
#! /bin/bash
echo
echo '**********************'
echo '* Running QuAcK Test *'
echo '**********************'
echo
echo 'Testing the 3 branches of QuAcK... '
echo
echo '********************************'
echo '* Testing Restricted Branch ...*'
echo '********************************'
echo
echo '********************************'
echo '* OK With Restricted Branch ...*'
echo '********************************'
echo
echo '***********************************'
echo '* Testing Unrestricted Branch ... *'
echo '***********************************'
echo
echo '***********************************'
echo '* OK With Unrestricted Branch ... *'
echo '***********************************'
echo
echo '**********************************'
echo '* Testing Generalized Branch ... *'
echo '**********************************'
echo
echo '**********************************'
echo '* OK With Generalized Branch ... *'
echo '**********************************'
echo
echo '*********************'
echo '* End of QuAcK Test *'
echo '*********************'
echo