From fdaaa4cfe0e980c09d28768816ce5007a65c2938 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 23 Mar 2011 13:46:05 +0100 Subject: [PATCH] One-electron density matrix OK + Bug corrected for phase factors --- EZFIO.tar.gz | Bin 49339 -> 55093 bytes configure | 2 +- configure.ac | 2 +- src/density.irp.f | 75 +++++--------------------------------- src/det.irp.f | 77 +++++++++++++++++++++++++++++++--------- src/eplf_function.irp.f | 7 ---- version | 2 +- 7 files changed, 72 insertions(+), 93 deletions(-) diff --git a/EZFIO.tar.gz b/EZFIO.tar.gz index 8efc88500d2d7367ece83d0c83fabc73fbac8db0..70756091301b314914ee75e4abe642d0720a4f25 100644 GIT binary patch literal 55093 zcmV)bK&ihUiwFR1EP_n{1MFLSa~esKpMR%5MTJJOgC+n8`L(vf8^#!H?qo>|XuMvX zLoT`tsCCoLc6Cd}aUcHjQPmFw9?$HI@8Z_P?ijkOv+|w4%xd-jJ{X=Ke)ordj^Oj? z=!pM)_<;WH+`mu%y3co=&V&0$_m3ZT9>D!h=NSHx5B^xT_>pOdS)X1$LxUyez@EI_wL_2F6@8w2T|qjw;WkB%P8 zZk#QWcrC}h{_F1RZd3NoMq}{2zt4Km76X>{7lYrXzWgPa}}w)C4-V 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echo "export EPLF_HAS_MPI=$EPLF_HAS_MPI" >> $HOME/.eplfrc echo "export EPLF_MPIRUN=$MPIRUN" >> $HOME/.eplfrc echo "************************************" echo "To finish the installation:" -echo "1) Add the following line to your $HOME/.basrhc file:" +echo "1) Add the following line to your $HOME/.bashrc file:" echo ". $HOME/.eplfrc" echo "2) Execute" echo ". $HOME/.eplfrc" diff --git a/configure.ac b/configure.ac index bd8e382..8d28a8d 100644 --- a/configure.ac +++ b/configure.ac @@ -211,7 +211,7 @@ echo "export EPLF_HAS_MPI=$EPLF_HAS_MPI" >> $HOME/.eplfrc echo "export EPLF_MPIRUN=$MPIRUN" >> $HOME/.eplfrc echo "************************************" echo "To finish the installation:" -echo "1) Add the following line to your $HOME/.basrhc file:" +echo "1) Add the following line to your $HOME/.bashrc file:" echo ". $HOME/.eplfrc" echo "2) Execute" echo ". $HOME/.eplfrc" diff --git a/src/density.irp.f b/src/density.irp.f index 45ed3e0..394d738 100644 --- a/src/density.irp.f +++ b/src/density.irp.f @@ -37,40 +37,10 @@ BEGIN_PROVIDER [ real, density_alpha_value_p ] density_alpha_value_p += mo_value_p(i)**2 enddo -! TODO vectorization - integer :: k,j,l, ik, il - real :: buffer - real :: phase - integer :: exc(4) - PROVIDE det - PROVIDE elec_alpha_num - do k=1,det_num - do l=1,det_num - - exc(1) = abs(det_exc(k,l,1)) - exc(2) = abs(det_exc(k,l,2)) - exc(3) = exc(1)+exc(2) - exc(4) = exc(1)*exc(2) - if (exc(4) /= 0) then - exc(4) = exc(4)/abs(exc(4)) - else - exc(4) = 1 - endif - - phase = dble(exc(4)) - if (exc(3) == 0) then - buffer = 0. - do i=1,elec_alpha_num-mo_closed_num - buffer += mo_value_p(det(i,k,1))*mo_value_p(det(i,l,1)) - enddo - density_alpha_value_p += phase*det_coef(k)*det_coef(l)*buffer - else if ( (exc(3) == 1).and.(exc(1) == 1) ) then - call get_single_excitation(k,l,ik,il,1) - buffer = mo_value_p(ik)*mo_value_p(il) - density_alpha_value_p += phase*det_coef(k)*det_coef(l)*buffer - endif - - enddo + do m=1,one_e_density_num + i = one_e_density_indice(1,m) + j = one_e_density_indice(2,m) + density_alpha_value_p += mo_value_prod_p(i,j) * one_e_density_value(1,m) enddo END_PROVIDER @@ -87,39 +57,10 @@ BEGIN_PROVIDER [ real, density_beta_value_p ] density_beta_value_p += mo_value_p(i)**2 enddo -! TODO vectorization - integer :: k,j,l, ik, il - real :: buffer - real :: phase - integer :: exc(4) - PROVIDE det - PROVIDE elec_beta_num - - do k=1,det_num - do l=1,det_num - exc(1) = abs(det_exc(k,l,1)) - exc(2) = abs(det_exc(k,l,2)) - exc(3) = exc(1)+exc(2) - exc(4) = exc(1)*exc(2) - if (exc(4) /= 0) then - exc(4) = exc(4)/abs(exc(4)) - else - exc(4) = 1 - endif - - phase = dble(exc(4)) - if (exc(3) == 0) then - buffer = 0. - do i=1,elec_beta_num-mo_closed_num - buffer += mo_value_p(det(i,k,2))*mo_value_p(det(i,l,2)) - enddo - density_beta_value_p += phase*det_coef(k)*det_coef(l)*buffer - else if ( (exc(3) == 1).and.(exc(2) == 1) ) then - call get_single_excitation(k,l,ik,il,2) - buffer = mo_value_p(ik)*mo_value_p(il) - density_beta_value_p += phase*det_coef(k)*det_coef(l)*buffer - endif - enddo + do m=1,one_e_density_num + i = one_e_density_indice(1,m) + j = one_e_density_indice(2,m) + density_beta_value_p += mo_value_prod_p(i,j) * one_e_density_value(2,m) enddo END_PROVIDER diff --git a/src/det.irp.f b/src/det.irp.f index 6634f3e..07d45cb 100644 --- a/src/det.irp.f +++ b/src/det.irp.f @@ -46,21 +46,22 @@ END_PROVIDER integer function det_exc(k,l,p) implicit none -! Degree of excitation between two determinants. Indices are alpha, beta +! Degree of excitation+1 between two determinants. Indices are alpha, beta ! The sign is the phase factor integer :: k,l,p + integer :: i, j, jmax - integer :: i, j + jmax = elec_num_2(p)-mo_closed_num det_exc = 0 - do i=1,elec_num_2(p)-mo_closed_num + do i=1,jmax logical :: found found = .False. - do j=1,elec_num_2(p)-mo_closed_num + do j=1,jmax if (det(j,l,p) == det(i,k,p)) then found = .True. -! exit + exit endif enddo if (.not.found) then @@ -73,7 +74,10 @@ integer function det_exc(k,l,p) integer :: nperm nperm = 0 - integer :: buffer(0:mo_num-mo_closed_num) + integer, allocatable, save :: buffer(:) + if (.not. allocated(buffer)) then + allocate (buffer(0:mo_num-mo_closed_num)) + endif do i=1,elec_num_2(p)-mo_closed_num buffer(i) = det(i,k,p) enddo @@ -90,9 +94,10 @@ integer function det_exc(k,l,p) buffer(0) = buffer(i) buffer(i) = det(m,l,p) buffer(m) = buffer(0) - nperm += 1 + nperm += m-i endif enddo + det_exc += 1 det_exc *= (1-2*mod( nperm, 2 )) end @@ -268,8 +273,8 @@ BEGIN_PROVIDER [ integer, two_e_density_num_max ] integer :: det_exc do k=1,det_num do l=k,det_num - exc(1) = abs(det_exc(k,l,1)) - exc(2) = abs(det_exc(k,l,2)) + exc(1) = abs(det_exc(k,l,1))-1 + exc(2) = abs(det_exc(k,l,2))-1 exc(3) = exc(1)+exc(2) do p=1,2 @@ -319,14 +324,10 @@ END_PROVIDER exc(1) = det_exc(k,l,1) exc(2) = det_exc(k,l,2) exc(4) = exc(1)*exc(2) - exc(1) = abs(exc(1)) - exc(2) = abs(exc(2)) + exc(1) = abs(exc(1))-1 + exc(2) = abs(exc(2))-1 exc(3) = exc(1)+exc(2) - if (exc(4) /= 0) then - exc(4) = exc(4)/abs(exc(4)) - else - exc(4) = 1 - endif + exc(4) = exc(4)/abs(exc(4)) phase = dble(exc(4)) det_kl = phase*det_coef(k)*det_coef(l) @@ -510,3 +511,47 @@ END_SHELL END_PROVIDER +BEGIN_PROVIDER [ real, one_e_density_mo, (mo_active_num,mo_active_num,2) ] + implicit none + BEGIN_DOC +! One electron spin density matrix in MO space + END_DOC + integer :: i,j,k,l,p, il, jl + do p=1,2 + do i=1,mo_active_num + do j=1,mo_active_num + one_e_density_mo(j,i,p) = 0. + enddo + enddo + enddo + real :: ckl, phase + integer :: exc(4), det_exc + do k=1,det_num + do l=k,det_num + exc(1) = det_exc(k,l,1) + exc(2) = det_exc(k,l,2) + exc(4) = exc(1)*exc(2) + exc(1) = abs(exc(1))-1 + exc(2) = abs(exc(2))-1 + exc(3) = exc(1)+exc(2) + exc(4) = exc(4)/abs(exc(4)) + phase = dble(exc(4)) + ckl = det_coef(k)*det_coef(l)*phase + do p=1,2 + if (exc(3) == 0) then + do i=1,elec_num_2(p)-mo_closed_num + il = det(i,k,p) - mo_closed_num + one_e_density_mo(il,il,p) += ckl + enddo + else if ( (exc(3) == 1).and.(exc(p) == 1) ) then + call get_single_excitation(k,l,il,jl,p) + jl -= mo_closed_num + il -= mo_closed_num + one_e_density_mo(il,jl,p) += ckl + one_e_density_mo(jl,il,p) += ckl + endif + enddo + enddo + enddo + +END_PROVIDER diff --git a/src/eplf_function.irp.f b/src/eplf_function.irp.f index 83c7894..242faa7 100644 --- a/src/eplf_function.irp.f +++ b/src/eplf_function.irp.f @@ -350,10 +350,3 @@ double precision function mo_eplf_integral(i,j) end function - - - - - - - diff --git a/version b/version index e2e9306..d35cc4e 100644 --- a/version +++ b/version @@ -1 +1 @@ -VERSION=1.0.4 +VERSION=1.0.5