From ce07d1dc504f451009005336359c0001f49f815a Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 8 Mar 2012 13:10:33 +0100 Subject: [PATCH] Bug in density --- EZFIO.tar.gz | Bin 55093 -> 19 bytes Makefile | 3 +++ src/debug_eplf.irp.f | 53 ---------------------------------------- src/density.irp.f | 8 +++--- src/eplf_function.irp.f | 1 - src/overlap.irp.f | 37 ++++++++++++++++++++++++++++ 6 files changed, 44 insertions(+), 58 deletions(-) mode change 100644 => 120000 EZFIO.tar.gz delete mode 100644 src/debug_eplf.irp.f diff --git a/EZFIO.tar.gz b/EZFIO.tar.gz deleted file mode 100644 index 70756091301b314914ee75e4abe642d0720a4f25..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 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$LxUyez@EI_wL_2F6@8w2T|qjw;WkB%P8 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zRKrdqiHykc2O^H2NPN_25nBu(#0#em-H5tzaU0H+tVBy2JZWx|>D4nVYlJd*`xhP@ zU}sOz=X1Lk#e9L6jHDAeeK3S}4gNMPi>| zRCvXXKoJ}rxGcYrWsYE{Ym*Wr2cjr%8#jm!e~QPM0E!tNs|)M~!T`24@bUEbI!5#5 z3N8Duzb1Qg_REK>mo#_DlJ3(1lSv z8jeMOQW+Z$Zmva?NV)Y#+xxQK{cOt?vP0agBPIE5UjjjkQ2`K#k-2Lu;cfY&e-S6&q_q+Su{qBDM)ZhOPP6`~B0O$h% D>?_4& diff --git a/EZFIO.tar.gz b/EZFIO.tar.gz new file mode 120000 index 0000000..16a9f1b --- /dev/null +++ b/EZFIO.tar.gz @@ -0,0 +1 @@ +EZFIO.1.0.19.tar.gz \ No newline at end of file diff --git a/Makefile b/Makefile index d99abaa..7e94492 100644 --- a/Makefile +++ b/Makefile @@ -4,6 +4,9 @@ include make.config all: bin/eplf +EZFIO.tar.gz: + ln -s EZFIO.*.tar.gz EZFIO.tar.gz + EZFIO/config/eplf.config: EZFIO.tar.gz tar -zxf EZFIO.tar.gz cd EZFIO ; IRPF90="`echo $(IRPF90) | cut -f 1`" ./configure diff --git a/src/debug_eplf.irp.f b/src/debug_eplf.irp.f deleted file mode 100644 index a02f679..0000000 --- a/src/debug_eplf.irp.f +++ /dev/null @@ -1,53 +0,0 @@ -program debug - implicit none - PROVIDE ao_prim_num_max - integer :: i,j - integer :: k - print *, '' -!print *, 'Occupation numbers' -!do k=1,mo_num -! print *, k, mo_occ(k) -!enddo - read(*,*) i,j - - print *, '' - do k=1,nucl_num - print *, nucl_coord(k,:) - enddo - print *, '' - print *, 'AO ', i - print *, 'prim num:', ao_prim_num(i) - print *, 'powers :', ao_power(i,:) - print *, 'center :', ao_nucl(i) - print *, 'expo / coef' - do k=1,ao_prim_num(i) - print *, ao_expo(k,i), ao_coef(k,i) - enddo - - print *, '' - print *, 'AO ', j - print *, 'prim num:', ao_prim_num(j) - print *, 'powers :', ao_power(j,:) - print *, 'center :', ao_nucl(j) - print *, 'expo / coef' - do k=1,ao_prim_num(j) - print *, ao_expo(k,j), ao_coef(k,j) - enddo - - double precision :: ao_overlap, ao_overlap_numeric - print *, '' - print *, 'Overlap integral :', ao_overlap(i,j) - print *, 'Overlap integral N :', ao_overlap_numeric(i,j) - - double precision :: ao_eplf_integral, ao_eplf_integral_numeric - print *, '' - print *, 'EPLF gamma : ', eplf_gamma - print *, 'EPLF integral :', ao_eplf_integral(i,j,eplf_gamma,point) - print *, 'EPLF integral N :', ao_eplf_integral_numeric(i,j,eplf_gamma,point) - - print *, '' - print *, 'EPLF grid Npoints :', grid_x_num, grid_y_num, grid_z_num - print *, 'EPLF grid step :', grid_step(:) - print *, 'EPLF grid origin :', grid_origin(:) - -end diff --git a/src/density.irp.f b/src/density.irp.f index 4fc1d34..8b6964d 100644 --- a/src/density.irp.f +++ b/src/density.irp.f @@ -34,12 +34,12 @@ BEGIN_PROVIDER [ real, density_alpha_value_p ] density_alpha_value_p = 0. do i=1,mo_closed_num - density_alpha_value_p += mo_value_p(i)**2 + density_alpha_value_p += mo_value_p(i)*mo_value_p(i) enddo do j=1,elec_alpha_num-mo_closed_num do i=1,elec_alpha_num-mo_closed_num - density_alpha_value_p += mo_value_prod_p(i,j) * one_e_density_mo(i,j,1) + density_alpha_value_p += mo_value_prod_p(i+mo_closed_num,j+mo_closed_num) * one_e_density_mo(i,j,1) enddo enddo @@ -54,12 +54,12 @@ BEGIN_PROVIDER [ real, density_beta_value_p ] density_beta_value_p = 0. do i=1,mo_closed_num - density_beta_value_p += mo_value_p(i)**2 + density_beta_value_p += mo_value_p(i)*mo_value_p(i) enddo do j=1,elec_beta_num-mo_closed_num do i=1,elec_beta_num-mo_closed_num - density_beta_value_p += mo_value_prod_p(i,j) * one_e_density_mo(i,j,2) + density_beta_value_p += mo_value_prod_p(i+mo_closed_num,j+mo_closed_num) * one_e_density_mo(i,j,2) enddo enddo END_PROVIDER diff --git a/src/eplf_function.irp.f b/src/eplf_function.irp.f index ea244e3..9590890 100644 --- a/src/eplf_function.irp.f +++ b/src/eplf_function.irp.f @@ -292,7 +292,6 @@ double precision function ao_eplf_integral(i,j,gmma,center) integer, intent(in) :: i, j real, intent(in) :: center(3) double precision, intent(in) :: gmma -!DEC$ ATTRIBUTES FORCEINLINE integer :: p,q,k double precision :: integral double precision :: ao_eplf_integral_primitive_oneD diff --git a/src/overlap.irp.f b/src/overlap.irp.f index c51f37b..a7c4b59 100644 --- a/src/overlap.irp.f +++ b/src/overlap.irp.f @@ -16,6 +16,23 @@ BEGIN_PROVIDER [ double precision, ao_overlap_matrix, (ao_num,ao_num) ] END_PROVIDER +BEGIN_PROVIDER [ double precision, mo_overlap_matrix, (mo_tot_num,mo_tot_num) ] + implicit none + BEGIN_DOC +! Overlap matrix between the Atomic Orbitals + END_DOC + + integer :: i, j + double precision :: mo_overlap + do j=1,mo_tot_num + do i=1,j + mo_overlap_matrix(i,j) = mo_overlap(i,j) + mo_overlap_matrix(j,i) = mo_overlap_matrix(i,j) + enddo + enddo +END_PROVIDER + + double precision function primitive_overlap_oneD_numeric(a,xa,i,b,xb,j) implicit none include 'constants.F' @@ -255,3 +272,23 @@ double precision function ao_overlap(i,j) end function +double precision function mo_overlap(i,j) + implicit none + integer, intent(in) :: i, j + double precision :: tmp + integer :: p,q + + mo_overlap = 0.d0 + do q=1,ao_num + tmp = 0.d0 + do p=1,ao_num + tmp += mo_coef(p,i)*ao_overlap_matrix(p,q) + enddo + mo_overlap += tmp*mo_coef(q,j) + enddo + +end function + + + +