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eplf
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Bug

This commit is contained in:
Anthony Scemama 2011-03-23 16:25:48 +01:00
parent d4607cc3f9
commit f6ad2c1a29
3 changed files with 19 additions and 5 deletions
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2
eplf.config
View File

@ -44,7 +44,7 @@ grid
density_matrix density_matrix
one real (mo_basis_mo_active_num,mo_basis_mo_active_num,2) one real (mo_basis_mo_active_num,mo_basis_mo_active_num,2)
two_num integer two_num integer
two_indice real (4,density_matrix_two_num) two_indice integer (4,density_matrix_two_num)
two_value real (2,density_matrix_two_num) two_value real (2,density_matrix_two_num)
grid_data grid_data

20
src/det.irp.f
View File

@ -217,6 +217,9 @@ BEGIN_PROVIDER [ integer, two_e_density_num_max ]
integer :: det_exc integer :: det_exc
do k=1,det_num do k=1,det_num
do l=k,det_num do l=k,det_num
if ( (k /= l).and.(abs(det_coef(k)*det_coef(l)) < 1.e-5) ) then
cycle
endif
exc(1) = abs(det_exc(k,l,1))-1 exc(1) = abs(det_exc(k,l,1))-1
exc(2) = abs(det_exc(k,l,2))-1 exc(2) = abs(det_exc(k,l,2))-1
exc(3) = exc(1)+exc(2) exc(3) = exc(1)+exc(2)
@ -272,6 +275,10 @@ END_PROVIDER
do k=1,det_num do k=1,det_num
do l=k,det_num do l=k,det_num
det_kl = det_coef(k)*det_coef(l)
if ( (k /= l).and.(abs(det_kl) < 1.e-5) ) then
cycle
endif
exc(1) = det_exc(k,l,1) exc(1) = det_exc(k,l,1)
exc(2) = det_exc(k,l,2) exc(2) = det_exc(k,l,2)
@ -282,7 +289,7 @@ END_PROVIDER
exc(4) = exc(4)/abs(exc(4)) exc(4) = exc(4)/abs(exc(4))
phase = dble(exc(4)) phase = dble(exc(4))
det_kl = phase*det_coef(k)*det_coef(l) det_kl *= phase
if (k /= l) then if (k /= l) then
det_kl += det_kl det_kl += det_kl
endif endif
@ -461,9 +468,9 @@ END_SHELL
enddo enddo
enddo enddo
call set_density_matrix_two_num(two_e_density_num)
call set_density_matrix_two_indice(two_e_density_indice) call set_density_matrix_two_indice(two_e_density_indice)
call set_density_matrix_two_value(two_e_density_value) call set_density_matrix_two_value(two_e_density_value)
call set_density_matrix_two_num(two_e_density_num)
END_PROVIDER END_PROVIDER
@ -474,6 +481,9 @@ BEGIN_PROVIDER [ real, one_e_density_mo, (mo_active_num,mo_active_num,2) ]
END_DOC END_DOC
integer :: i,j,k,l,p, il, jl integer :: i,j,k,l,p, il, jl
if (mo_active_num == 0) then
return
endif
one_e_density_mo(1,1,1) = -1. one_e_density_mo(1,1,1) = -1.
call get_density_matrix_one(one_e_density_mo) call get_density_matrix_one(one_e_density_mo)
if (one_e_density_mo(1,1,1) /= -1.) then if (one_e_density_mo(1,1,1) /= -1.) then
@ -491,6 +501,10 @@ BEGIN_PROVIDER [ real, one_e_density_mo, (mo_active_num,mo_active_num,2) ]
integer :: exc(4), det_exc integer :: exc(4), det_exc
do k=1,det_num do k=1,det_num
do l=k,det_num do l=k,det_num
ckl = det_coef(k)*det_coef(l)
if ( (k /= l).and.(abs(ckl) < 1.e-5) ) then
cycle
endif
exc(1) = det_exc(k,l,1) exc(1) = det_exc(k,l,1)
exc(2) = det_exc(k,l,2) exc(2) = det_exc(k,l,2)
exc(4) = exc(1)*exc(2) exc(4) = exc(1)*exc(2)
@ -499,7 +513,7 @@ BEGIN_PROVIDER [ real, one_e_density_mo, (mo_active_num,mo_active_num,2) ]
exc(3) = exc(1)+exc(2) exc(3) = exc(1)+exc(2)
exc(4) = exc(4)/abs(exc(4)) exc(4) = exc(4)/abs(exc(4))
phase = dble(exc(4)) phase = dble(exc(4))
ckl = det_coef(k)*det_coef(l)*phase ckl *= phase
do p=1,2 do p=1,2
if (exc(3) == 0) then if (exc(3) == 0) then
do i=1,elec_num_2(p)-mo_closed_num do i=1,elec_num_2(p)-mo_closed_num

2
src/ezfio_interface.irp.f
View File

@ -47,7 +47,7 @@ data = [ \
("grid_data_density_partition" , "real" , "(grid_x_num,grid_y_num,grid_z_num)" ), ("grid_data_density_partition" , "real" , "(grid_x_num,grid_y_num,grid_z_num)" ),
("density_matrix_one" , "real" , "(mo_active_num,mo_active_num,2)" ), ("density_matrix_one" , "real" , "(mo_active_num,mo_active_num,2)" ),
("density_matrix_two_num" , "integer" , "" ), ("density_matrix_two_num" , "integer" , "" ),
("density_matrix_two_indice" , "real" , "(4,two_e_density_num_max)" ), ("density_matrix_two_indice" , "integer" , "(4,two_e_density_num_max)" ),
("density_matrix_two_value" , "real" , "(2,two_e_density_num_max)" ), ("density_matrix_two_value" , "real" , "(2,two_e_density_num_max)" ),
] ]