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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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This commit is contained in:
Anthony Scemama 2024-07-12 17:59:41 +02:00
commit cbe4400a30
15 changed files with 660 additions and 47 deletions
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4
plugins/local/spher_harm/spher_harm.irp.f
View File

@ -1,7 +1,7 @@
program spher_harm
implicit none
! call test_spher_harm
call test_spher_harm
! call test_cart
call test_brutal_spheric
! call test_brutal_spheric
end

13
plugins/local/spher_harm/spher_harm_func.irp.f
View File

@ -7,6 +7,7 @@ subroutine spher_harm_func_r3(r,l,m,re_ylm, im_ylm)
double precision :: theta, phi,r_abs
call cartesian_to_spherical(r,theta,phi,r_abs)
call spher_harm_func(l,m,theta,phi,re_ylm, im_ylm)
! call spher_harm_func_expl(l,m,theta,phi,re_ylm, im_ylm)
end
@ -131,6 +132,10 @@ subroutine spher_harm_func_expl(l,m,theta,phi,re_ylm, im_ylm)
tmp = - inv_sq_pi * dsqrt(3.d0/8.d0) * dsin(theta)
re_ylm = tmp * dcos(phi)
im_ylm = tmp * dsin(phi)
else if (l==1.and.m==-1)then
tmp = - inv_sq_pi * dsqrt(3.d0/8.d0) * dsin(theta)
re_ylm = tmp * dcos(phi)
im_ylm = -tmp * dsin(phi)
else if(l==1.and.m==0)then
tmp = inv_sq_pi * dsqrt(3.d0/4.d0) * dcos(theta)
re_ylm = tmp
@ -139,10 +144,18 @@ subroutine spher_harm_func_expl(l,m,theta,phi,re_ylm, im_ylm)
tmp = 0.25d0 * inv_sq_pi * dsqrt(0.5d0*15.d0) * dsin(theta)*dsin(theta)
re_ylm = tmp * dcos(2.d0*phi)
im_ylm = tmp * dsin(2.d0*phi)
else if(l==2.and.m==-2)then
tmp = 0.25d0 * inv_sq_pi * dsqrt(0.5d0*15.d0) * dsin(theta)*dsin(theta)
re_ylm = tmp * dcos(2.d0*phi)
im_ylm =-tmp * dsin(2.d0*phi)
else if(l==2.and.m==1)then
tmp = - inv_sq_pi * dsqrt(15.d0/8.d0) * dsin(theta) * dcos(theta)
re_ylm = tmp * dcos(phi)
im_ylm = tmp * dsin(phi)
else if(l==2.and.m==-1)then
tmp = - inv_sq_pi * dsqrt(15.d0/8.d0) * dsin(theta) * dcos(theta)
re_ylm = tmp * dcos(phi)
im_ylm =-tmp * dsin(phi)
else if(l==2.and.m==0)then
tmp = dsqrt(5.d0/4.d0) * inv_sq_pi* (1.5d0*dcos(theta)*dcos(theta)-0.5d0)
re_ylm = tmp

61
src/casscf_cipsi/bielec.irp.f
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@ -1,18 +1,25 @@
BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_inact_act_orb,n_core_inact_act_orb)]
BEGIN_PROVIDER [real*8, bielec_PQxx_array, (mo_num, mo_num,n_core_inact_act_orb,n_core_inact_act_orb)]
BEGIN_DOC
! bielec_PQxx : integral (pq|xx) with p,q arbitrary, x core or active
! WARNING !!! Old version !!! NOT USED ANYMORE IN THE PROGRAM !!! TOO BIG TO BE STORED ON LARGE SYSTEMS !!!
!
! Replaced by the Cholesky-based function bielec_PQxx
!
! bielec_PQxx_array : integral (pq|xx) with p,q arbitrary, x core or active
! indices are unshifted orbital numbers
END_DOC
implicit none
integer :: i,j,ii,jj,p,q,i3,j3,t3,v3
real*8 :: mo_two_e_integral
print*,''
print*,'Providing bielec_PQxx_array, WARNING IT CAN BE A VERY BIG ARRAY WHEN MO_NUM IS LARGE !!!'
print*,''
bielec_PQxx(:,:,:,:) = 0.d0
bielec_PQxx_array(:,:,:,:) = 0.d0
PROVIDE mo_two_e_integrals_in_map
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,ii,j,jj,i3,j3) &
!$OMP SHARED(n_core_inact_orb,list_core_inact,mo_num,bielec_PQxx, &
!$OMP SHARED(n_core_inact_orb,list_core_inact,mo_num,bielec_PQxx_array, &
!$OMP n_act_orb,mo_integrals_map,list_act)
!$OMP DO
@ -20,14 +27,14 @@ BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_inact_act_orb,n_core
ii=list_core_inact(i)
do j=i,n_core_inact_orb
jj=list_core_inact(j)
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i,j),mo_integrals_map)
bielec_PQxx(:,:,j,i)=bielec_PQxx(:,:,i,j)
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx_array(1,1,i,j),mo_integrals_map)
bielec_PQxx_array(:,:,j,i)=bielec_PQxx_array(:,:,i,j)
end do
do j=1,n_act_orb
jj=list_act(j)
j3=j+n_core_inact_orb
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i,j3),mo_integrals_map)
bielec_PQxx(:,:,j3,i)=bielec_PQxx(:,:,i,j3)
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx_array(1,1,i,j3),mo_integrals_map)
bielec_PQxx_array(:,:,j3,i)=bielec_PQxx_array(:,:,i,j3)
end do
end do
!$OMP END DO
@ -40,8 +47,8 @@ BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_inact_act_orb,n_core
do j=i,n_act_orb
jj=list_act(j)
j3=j+n_core_inact_orb
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i3,j3),mo_integrals_map)
bielec_PQxx(:,:,j3,i3)=bielec_PQxx(:,:,i3,j3)
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx_array(1,1,i3,j3),mo_integrals_map)
bielec_PQxx_array(:,:,j3,i3)=bielec_PQxx_array(:,:,i3,j3)
end do
end do
!$OMP END DO
@ -52,9 +59,13 @@ END_PROVIDER
BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_act_orb,n_core_inact_act_orb, mo_num)]
BEGIN_PROVIDER [real*8, bielec_PxxQ_array, (mo_num,n_core_inact_act_orb,n_core_inact_act_orb, mo_num)]
BEGIN_DOC
! bielec_PxxQ : integral (px|xq) with p,q arbitrary, x core or active
! WARNING !!! Old version !!! NOT USED ANYMORE IN THE PROGRAM !!! TOO BIG TO BE STORED ON LARGE SYSTEMS !!!
!
! Replaced by the Cholesky-based function bielec_PxxQ
!
! bielec_PxxQ_array : integral (px|xq) with p,q arbitrary, x core or active
! indices are unshifted orbital numbers
END_DOC
implicit none
@ -62,12 +73,15 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_act_orb,n_core_inact_a
double precision, allocatable :: integrals_array(:,:)
real*8 :: mo_two_e_integral
print*,''
print*,'Providing bielec_PxxQ_array, WARNING IT CAN BE A VERY BIG ARRAY WHEN MO_NUM IS LARGE !!!'
print*,''
PROVIDE mo_two_e_integrals_in_map
bielec_PxxQ = 0.d0
bielec_PxxQ_array = 0.d0
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,ii,j,jj,i3,j3,integrals_array) &
!$OMP SHARED(n_core_inact_orb,list_core_inact,mo_num,bielec_PxxQ, &
!$OMP SHARED(n_core_inact_orb,list_core_inact,mo_num,bielec_PxxQ_array, &
!$OMP n_act_orb,mo_integrals_map,list_act)
allocate(integrals_array(mo_num,mo_num))
@ -80,8 +94,8 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_act_orb,n_core_inact_a
call get_mo_two_e_integrals_ij(ii,jj,mo_num,integrals_array,mo_integrals_map)
do q=1,mo_num
do p=1,mo_num
bielec_PxxQ(p,i,j,q)=integrals_array(p,q)
bielec_PxxQ(p,j,i,q)=integrals_array(q,p)
bielec_PxxQ_array(p,i,j,q)=integrals_array(p,q)
bielec_PxxQ_array(p,j,i,q)=integrals_array(q,p)
end do
end do
end do
@ -91,8 +105,8 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_act_orb,n_core_inact_a
call get_mo_two_e_integrals_ij(ii,jj,mo_num,integrals_array,mo_integrals_map)
do q=1,mo_num
do p=1,mo_num
bielec_PxxQ(p,i,j3,q)=integrals_array(p,q)
bielec_PxxQ(p,j3,i,q)=integrals_array(q,p)
bielec_PxxQ_array(p,i,j3,q)=integrals_array(p,q)
bielec_PxxQ_array(p,j3,i,q)=integrals_array(q,p)
end do
end do
end do
@ -111,8 +125,8 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_act_orb,n_core_inact_a
call get_mo_two_e_integrals_ij(ii,jj,mo_num,integrals_array,mo_integrals_map)
do q=1,mo_num
do p=1,mo_num
bielec_PxxQ(p,i3,j3,q)=integrals_array(p,q)
bielec_PxxQ(p,j3,i3,q)=integrals_array(q,p)
bielec_PxxQ_array(p,i3,j3,q)=integrals_array(p,q)
bielec_PxxQ_array(p,j3,i3,q)=integrals_array(q,p)
end do
end do
end do
@ -129,10 +143,15 @@ BEGIN_PROVIDER [real*8, bielecCI, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
BEGIN_DOC
! bielecCI : integrals (tu|vp) with p arbitrary, tuv active
! index p runs over the whole basis, t,u,v only over the active orbitals
!
! This array can be stored anyway. Ex: 50 active orbitals, 1500 MOs ==> 8x50^3x1500 = 1.5 Gb
END_DOC
implicit none
integer :: i,j,k,p,t,u,v
double precision, external :: mo_two_e_integral
double precision :: wall0, wall1
call wall_time(wall0)
print*,'Providing bielecCI'
PROVIDE mo_two_e_integrals_in_map
!$OMP PARALLEL DO DEFAULT(NONE) &
@ -151,5 +170,7 @@ BEGIN_PROVIDER [real*8, bielecCI, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
end do
end do
!$OMP END PARALLEL DO
call wall_time(wall1)
print*,'Time to provide bielecCI = ',wall1 - wall0
END_PROVIDER

68
src/casscf_cipsi/bielec_natorb.irp.f
View File

@ -1,30 +1,38 @@
BEGIN_PROVIDER [real*8, bielec_PQxx_no, (mo_num, mo_num,n_core_inact_act_orb,n_core_inact_act_orb)]
BEGIN_PROVIDER [real*8, bielec_PQxx_no_array, (mo_num, mo_num,n_core_inact_act_orb,n_core_inact_act_orb)]
BEGIN_DOC
! WARNING !!! Old version !!! NOT USED ANYMORE IN THE PROGRAM !!! TOO BIG TO BE STORED ON LARGE SYSTEMS !!!
!
! Replaced by the Cholesky-based function bielec_PQxx_no
!
! integral (pq|xx) in the basis of natural MOs
! indices are unshifted orbital numbers
!
END_DOC
implicit none
integer :: i,j,k,l,t,u,p,q
double precision, allocatable :: f(:,:,:), d(:,:,:)
print*,''
print*,'Providing bielec_PQxx_no_array, WARNING IT CAN BE A VERY BIG ARRAY WHEN MO_NUM IS LARGE !!!'
print*,''
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(j,k,l,p,d,f) &
!$OMP SHARED(n_core_inact_act_orb,mo_num,n_act_orb,n_core_inact_orb, &
!$OMP bielec_PQxx_no,bielec_PQxx,list_act,natorbsCI)
!$OMP bielec_PQxx_no_array,bielec_PQxx_array,list_act,natorbsCI)
allocate (f(n_act_orb,mo_num,n_core_inact_act_orb), &
d(n_act_orb,mo_num,n_core_inact_act_orb))
!$OMP DO
do l=1,n_core_inact_act_orb
bielec_PQxx_no(:,:,:,l) = bielec_PQxx(:,:,:,l)
bielec_PQxx_no_array(:,:,:,l) = bielec_PQxx_array(:,:,:,l)
do k=1,n_core_inact_act_orb
do j=1,mo_num
do p=1,n_act_orb
f(p,j,k)=bielec_PQxx_no(list_act(p),j,k,l)
f(p,j,k)=bielec_PQxx_no_array(list_act(p),j,k,l)
end do
end do
end do
@ -36,13 +44,13 @@
do k=1,n_core_inact_act_orb
do j=1,mo_num
do p=1,n_act_orb
bielec_PQxx_no(list_act(p),j,k,l)=d(p,j,k)
bielec_PQxx_no_array(list_act(p),j,k,l)=d(p,j,k)
end do
end do
do j=1,mo_num
do p=1,n_act_orb
f(p,j,k)=bielec_PQxx_no(j,list_act(p),k,l)
f(p,j,k)=bielec_PQxx_no_array(j,list_act(p),k,l)
end do
end do
end do
@ -54,7 +62,7 @@
do k=1,n_core_inact_act_orb
do p=1,n_act_orb
do j=1,mo_num
bielec_PQxx_no(j,list_act(p),k,l)=d(p,j,k)
bielec_PQxx_no_array(j,list_act(p),k,l)=d(p,j,k)
end do
end do
end do
@ -71,7 +79,7 @@
do p=1,n_act_orb
do k=1,mo_num
do j=1,mo_num
f(j,k,p) = bielec_PQxx_no(j,k,n_core_inact_orb+p,l)
f(j,k,p) = bielec_PQxx_no_array(j,k,n_core_inact_orb+p,l)
end do
end do
end do
@ -83,7 +91,7 @@
do p=1,n_act_orb
do k=1,mo_num
do j=1,mo_num
bielec_PQxx_no(j,k,n_core_inact_orb+p,l)=d(j,k,p)
bielec_PQxx_no_array(j,k,n_core_inact_orb+p,l)=d(j,k,p)
end do
end do
end do
@ -97,7 +105,7 @@
do p=1,n_act_orb
do k=1,mo_num
do j=1,mo_num
f(j,k,p) = bielec_PQxx_no(j,k,l,n_core_inact_orb+p)
f(j,k,p) = bielec_PQxx_no_array(j,k,l,n_core_inact_orb+p)
end do
end do
end do
@ -109,7 +117,7 @@
do p=1,n_act_orb
do k=1,mo_num
do j=1,mo_num
bielec_PQxx_no(j,k,l,n_core_inact_orb+p)=d(j,k,p)
bielec_PQxx_no_array(j,k,l,n_core_inact_orb+p)=d(j,k,p)
end do
end do
end do
@ -123,8 +131,12 @@ END_PROVIDER
BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inact_act_orb, mo_num)]
BEGIN_PROVIDER [real*8, bielec_PxxQ_no_array, (mo_num,n_core_inact_act_orb,n_core_inact_act_orb, mo_num)]
BEGIN_DOC
! WARNING !!! Old version !!! NOT USED ANYMORE IN THE PROGRAM !!! TOO BIG TO BE STORED ON LARGE SYSTEMS !!!
!
! Replaced by the Cholesky-based function bielec_PxxQ_no
!
! integral (px|xq) in the basis of natural MOs
! indices are unshifted orbital numbers
END_DOC
@ -132,10 +144,14 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
integer :: i,j,k,l,t,u,p,q
double precision, allocatable :: f(:,:,:), d(:,:,:)
print*,''
print*,'Providing bielec_PxxQ_no_array, WARNING IT CAN BE A VERY BIG ARRAY WHEN MO_NUM IS LARGE !!!'
print*,''
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(j,k,l,p,d,f) &
!$OMP SHARED(n_core_inact_act_orb,mo_num,n_act_orb,n_core_inact_orb, &
!$OMP bielec_PxxQ_no,bielec_PxxQ,list_act,natorbsCI)
!$OMP bielec_PxxQ_no_array,bielec_PxxQ_array,list_act,natorbsCI)
allocate (f(n_act_orb,n_core_inact_act_orb,n_core_inact_act_orb), &
@ -143,11 +159,11 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
!$OMP DO
do j=1,mo_num
bielec_PxxQ_no(:,:,:,j) = bielec_PxxQ(:,:,:,j)
bielec_PxxQ_no_array(:,:,:,j) = bielec_PxxQ_array(:,:,:,j)
do l=1,n_core_inact_act_orb
do k=1,n_core_inact_act_orb
do p=1,n_act_orb
f(p,k,l) = bielec_PxxQ_no(list_act(p),k,l,j)
f(p,k,l) = bielec_PxxQ_no_array(list_act(p),k,l,j)
end do
end do
end do
@ -159,7 +175,7 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
do l=1,n_core_inact_act_orb
do k=1,n_core_inact_act_orb
do p=1,n_act_orb
bielec_PxxQ_no(list_act(p),k,l,j)=d(p,k,l)
bielec_PxxQ_no_array(list_act(p),k,l,j)=d(p,k,l)
end do
end do
end do
@ -176,7 +192,7 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
do l=1,n_core_inact_act_orb
do j=1,mo_num
do p=1,n_act_orb
f(p,j,l) = bielec_PxxQ_no(j,n_core_inact_orb+p,l,k)
f(p,j,l) = bielec_PxxQ_no_array(j,n_core_inact_orb+p,l,k)
end do
end do
end do
@ -188,7 +204,7 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
do l=1,n_core_inact_act_orb
do j=1,mo_num
do p=1,n_act_orb
bielec_PxxQ_no(j,n_core_inact_orb+p,l,k)=d(p,j,l)
bielec_PxxQ_no_array(j,n_core_inact_orb+p,l,k)=d(p,j,l)
end do
end do
end do
@ -205,7 +221,7 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
do p=1,n_act_orb
do l=1,n_core_inact_act_orb
do j=1,mo_num
f(j,l,p) = bielec_PxxQ_no(j,l,n_core_inact_orb+p,k)
f(j,l,p) = bielec_PxxQ_no_array(j,l,n_core_inact_orb+p,k)
end do
end do
end do
@ -217,7 +233,7 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
do p=1,n_act_orb
do l=1,n_core_inact_act_orb
do j=1,mo_num
bielec_PxxQ_no(j,l,n_core_inact_orb+p,k)=d(j,l,p)
bielec_PxxQ_no_array(j,l,n_core_inact_orb+p,k)=d(j,l,p)
end do
end do
end do
@ -231,7 +247,7 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
do p=1,n_act_orb
do k=1,n_core_inact_act_orb
do j=1,mo_num
f(j,k,p) = bielec_PxxQ_no(j,k,l,n_core_inact_orb+p)
f(j,k,p) = bielec_PxxQ_no_array(j,k,l,n_core_inact_orb+p)
end do
end do
end do
@ -243,7 +259,7 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
do p=1,n_act_orb
do k=1,n_core_inact_act_orb
do j=1,mo_num
bielec_PxxQ_no(j,k,l,n_core_inact_orb+p)=d(j,k,p)
bielec_PxxQ_no_array(j,k,l,n_core_inact_orb+p)=d(j,k,p)
end do
end do
end do
@ -259,10 +275,16 @@ BEGIN_PROVIDER [real*8, bielecCI_no, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
BEGIN_DOC
! integrals (tu|vp) in the basis of natural MOs
! index p runs over the whole basis, t,u,v only over the active orbitals
!
! This array can be stored anyway. Ex: 50 active orbitals, 1500 MOs ==> 8x50^3x1500 = 1.5 Gb
END_DOC
implicit none
integer :: i,j,k,l,t,u,p,q
double precision, allocatable :: f(:,:,:), d(:,:,:)
double precision :: wall0, wall1
call wall_time(wall0)
print*,'Providing bielecCI_no'
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(j,k,l,p,d,f) &
@ -363,6 +385,8 @@ BEGIN_PROVIDER [real*8, bielecCI_no, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
deallocate(d,f)
!$OMP END PARALLEL
call wall_time(wall1)
print*,'Time to provide bielecCI_no = ',wall1-wall0
END_PROVIDER

2
src/casscf_cipsi/casscf.irp.f
View File

@ -11,7 +11,7 @@ program casscf
if(small_active_space)then
pt2_relative_error = 0.00001
else
thresh_scf = 1.d-4
thresh_scf = max(1.d-4,thresh_scf)
pt2_relative_error = 0.04
endif
touch pt2_relative_error

248
src/casscf_cipsi/chol_bielec.irp.f Normal file
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@ -0,0 +1,248 @@
BEGIN_PROVIDER [double precision, cholesky_no_1_idx_transp, (cholesky_mo_num, n_act_orb, mo_num)]
BEGIN_DOC
! Cholesky vectors with ONE orbital on the active natural orbital basis
END_DOC
implicit none
integer :: i_chol,i_act,i_mo,jj_act
double precision, allocatable :: chol_tmp(:,:)
double precision :: wall0,wall1
call wall_time(wall0)
print*,'Providing cholesky_no_1_idx_transp'
allocate(chol_tmp(cholesky_mo_num,n_act_orb))
cholesky_no_1_idx_transp = 0.D0
do i_mo = 1, mo_num
! Get all the integrals corresponding to the "i_mo"
do i_act = 1, n_act_orb
jj_act = list_act(i_act)
do i_chol = 1, cholesky_mo_num
chol_tmp(i_chol, i_act) = cholesky_mo_transp(i_chol, jj_act, i_mo)
enddo
enddo
call dgemm('N','N',cholesky_mo_num,n_act_orb,n_act_orb,1.d0, &
chol_tmp, size(chol_tmp,1), &
natorbsCI, size(natorbsCI,1), &
0.d0, &
cholesky_no_1_idx_transp(1,1,i_mo), size(cholesky_no_1_idx_transp,1))
enddo
call wall_time(wall1)
print*,'Time to provide cholesky_no_1_idx_transp = ', wall1 - wall0
END_PROVIDER
BEGIN_PROVIDER [double precision, cholesky_no_2_idx_transp, (cholesky_mo_num, n_act_orb, n_act_orb)]
BEGIN_DOC
! Cholesky vectors with TWO orbital on the active natural orbital basis
END_DOC
implicit none
integer :: i_chol,i_act,j_act,jj_act
double precision, allocatable :: chol_tmp(:,:),chol_tmp_bis(:,:)
allocate(chol_tmp(cholesky_mo_num,n_act_orb),chol_tmp_bis(cholesky_mo_num,n_act_orb))
double precision :: wall0,wall1
call wall_time(wall0)
print*,'Providing cholesky_no_2_idx_transp'
cholesky_no_2_idx_transp = 0.D0
do i_act = 1, n_act_orb
! Get all the integrals corresponding to the "j_act"
do j_act = 1, n_act_orb
jj_act = list_act(j_act)
do i_chol = 1, cholesky_mo_num
chol_tmp(i_chol, j_act) = cholesky_no_1_idx_transp(i_chol, i_act, jj_act)
enddo
enddo
call dgemm('N','N',cholesky_mo_num,n_act_orb,n_act_orb,1.d0, &
chol_tmp, size(chol_tmp,1), &
natorbsCI, size(natorbsCI,1), &
0.d0, &
cholesky_no_2_idx_transp(1,1,i_act), size(cholesky_no_2_idx_transp,1))
enddo
call wall_time(wall1)
print*,'Time to provide cholesky_no_2_idx_transp = ', wall1 - wall0
END_PROVIDER
BEGIN_PROVIDER [ double precision, cholesky_no_total_transp, (cholesky_mo_num, mo_num, mo_num)]
implicit none
BEGIN_DOC
! Cholesky vectors defined on all basis including the NO basis
END_DOC
integer :: i_chol, i_act, ii_act, j_act, jj_act, i_core_inact, j_core_inact, ii_core_inact, jj_core_inact
integer :: i_virt, ii_virt, j_virt, jj_virt
double precision :: wall0,wall1
call wall_time(wall0)
print*,'Providing cholesky_no_total_transp '
! Block when two orbitals belong to the core/inact
do j_core_inact = 1, n_core_inact_orb
jj_core_inact = list_core_inact(j_core_inact)
do i_core_inact = 1, n_core_inact_orb
ii_core_inact = list_core_inact(i_core_inact)
do i_chol = 1, cholesky_mo_num
cholesky_no_total_transp(i_chol, ii_core_inact, jj_core_inact) = cholesky_mo_transp(i_chol,ii_core_inact,jj_core_inact)
enddo
enddo
enddo
! Block when one orbitals belongs to the core/inact and one belongs to the active
do j_core_inact = 1, n_core_inact_orb
jj_core_inact = list_core_inact(j_core_inact)
do i_act = 1, n_act_orb
ii_act = list_act(i_act)
do i_chol = 1, cholesky_mo_num
cholesky_no_total_transp(i_chol,ii_act,j_core_inact) = cholesky_no_1_idx_transp(i_chol,i_act,jj_core_inact)
enddo
enddo
enddo
do j_core_inact = 1, n_core_inact_orb
jj_core_inact = list_core_inact(j_core_inact)
do i_act = 1, n_act_orb
ii_act = list_act(i_act)
do i_chol = 1, cholesky_mo_num
cholesky_no_total_transp(i_chol,j_core_inact,ii_act) = cholesky_no_1_idx_transp(i_chol,i_act,jj_core_inact)
enddo
enddo
enddo
! Block when two orbitals belong to the active
do j_act = 1, n_act_orb
jj_act = list_act(j_act)
do i_act = 1, n_act_orb
ii_act = list_act(i_act)
do i_chol = 1, cholesky_mo_num
cholesky_no_total_transp(i_chol,ii_act,jj_act) = cholesky_no_2_idx_transp(i_chol,i_act,j_act)
enddo
enddo
enddo
! Block when two orbitals belong to the virtuals
do i_virt = 1, n_virt_orb
ii_virt = list_virt(i_virt)
do j_virt = 1, n_virt_orb
jj_virt = list_virt(j_virt)
do i_chol = 1, cholesky_mo_num
cholesky_no_total_transp(i_chol,jj_virt,ii_virt) = cholesky_mo_transp(i_chol,jj_virt,ii_virt)
enddo
enddo
enddo
! Block when one orbital is in active and the other in the virtuals
do i_virt = 1, n_virt_orb
ii_virt = list_virt(i_virt)
do i_act = 1, n_act_orb
ii_act = list_act(i_act)
do i_chol = 1, cholesky_mo_num
cholesky_no_total_transp(i_chol,ii_act,ii_virt) = cholesky_no_1_idx_transp(i_chol, i_act,ii_virt)
enddo
enddo
enddo
do i_virt = 1, n_virt_orb
ii_virt = list_virt(i_virt)
do i_act = 1, n_act_orb
ii_act = list_act(i_act)
do i_chol = 1, cholesky_mo_num
cholesky_no_total_transp(i_chol,ii_virt,ii_act) = cholesky_no_1_idx_transp(i_chol, i_act,ii_virt)
enddo
enddo
enddo
! Block when one orbital is in the virtual and one in the core-inact
do i_virt = 1, n_virt_orb
ii_virt = list_virt(i_virt)
do i_core_inact = 1, n_core_inact_orb
ii_core_inact = list_core_inact(i_core_inact)
do i_chol = 1, cholesky_mo_num
cholesky_no_total_transp(i_chol, ii_core_inact, ii_virt) = cholesky_mo_transp(i_chol, ii_core_inact, ii_virt)
enddo
enddo
enddo
do i_core_inact = 1, n_core_inact_orb
ii_core_inact = list_core_inact(i_core_inact)
do i_virt = 1, n_virt_orb
ii_virt = list_virt(i_virt)
do i_chol = 1, cholesky_mo_num
cholesky_no_total_transp(i_chol, ii_virt, ii_core_inact) = cholesky_mo_transp(i_chol, ii_virt, ii_core_inact)
enddo
enddo
enddo
call wall_time(wall1)
print*,'Time to provide cholesky_no_total_transp = ', wall1 - wall0
END_PROVIDER
double precision function bielec_no_basis(i_1,j_1,i_2,j_2)
implicit none
integer, intent(in) :: i_1,j_1,i_2,j_2
BEGIN_DOC
! integral (i_1 j_1|i_2 j_2) in the mixed basis of both MOs and natural MOs
!
END_DOC
integer :: i
bielec_no_basis = 0.d0
do i = 1, cholesky_mo_num
bielec_no_basis += cholesky_no_total_transp(i,i_1, j_1) * cholesky_no_total_transp(i,i_2,j_2)
enddo
end
double precision function bielec_PQxx_no(i_mo, j_mo, i_ca, j_ca)
implicit none
BEGIN_DOC
! function that computes (i_mo j_mo| i_ca j_ca) with Cholesky decomposition on the NO basis for active orbitals
!
! where i_ca, j_ca are in [1:n_core_inact_act_orb]
END_DOC
integer, intent(in) :: i_ca, j_ca, i_mo, j_mo
integer :: ii_ca, jj_ca
double precision :: bielec_no_basis
ii_ca = list_core_inact_act(i_ca)
jj_ca = list_core_inact_act(j_ca)
bielec_PQxx_no = bielec_no_basis(i_mo,j_mo,ii_ca,jj_ca)
end
double precision function bielec_PxxQ_no(i_mo, j_ca, i_ca, j_mo)
implicit none
BEGIN_DOC
! function that computes (i_mo j_ca |i_ca j_mo) with Cholesky decomposition on the NO basis for active orbitals
!
! where i_ca, j_ca are in [1:n_core_inact_act_orb]
END_DOC
integer, intent(in) :: i_ca, j_ca, i_mo, j_mo
integer :: ii_ca, jj_ca
double precision :: bielec_no_basis
ii_ca = list_core_inact_act(i_ca)
jj_ca = list_core_inact_act(j_ca)
bielec_PxxQ_no = bielec_no_basis(i_mo, jj_ca, ii_ca, j_mo)
end
double precision function bielec_PQxx(i_mo, j_mo, i_ca, j_ca)
BEGIN_DOC
! function that computes (i_mo j_mo |i_ca j_ca) with Cholesky decomposition
!
! indices are unshifted orbital numbers
!
! where i_ca, j_ca are in [1:n_core_inact_act_orb]
END_DOC
implicit none
integer, intent(in) :: i_ca, j_ca, j_mo, i_mo
double precision :: mo_two_e_integral
integer :: ii_ca, jj_ca
ii_ca = list_core_inact_act(i_ca)
jj_ca = list_core_inact_act(j_ca)
bielec_PQxx = mo_two_e_integral(i_mo,ii_ca,j_mo,jj_ca)
end
double precision function bielec_PxxQ(i_mo, i_ca, j_ca, j_mo)
BEGIN_DOC
! function that computes (i_mo j_mo |i_ca j_ca) with Cholesky decomposition
!
! where i_ca, j_ca are in [1:n_core_inact_act_orb]
END_DOC
implicit none
integer, intent(in) :: i_ca, j_ca, j_mo, i_mo
double precision :: mo_two_e_integral
integer :: ii_ca, jj_ca
ii_ca = list_core_inact_act(i_ca)
jj_ca = list_core_inact_act(j_ca)
bielec_PxxQ = mo_two_e_integral(i_mo,jj_ca,ii_ca,j_mo)
end

34
src/casscf_cipsi/chol_garb.irp.f Normal file
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@ -0,0 +1,34 @@
!!!!! FUNCTIONS THAT WORK BUT WHICH ARE USELESS AS THE ARRAYS CAN ALWAYS BE STORED
!double precision function bielecCI_chol(i_a, j_a, k_a, i_mo)
! BEGIN_DOC
! ! function that computes (i_a j_a |k_a j_mo) with Cholesky decomposition
! !
! ! where i_a, j_a, k_a are in [1:n_act_orb] !!! ONLY ON ACTIVE
! END_DOC
! implicit none
! integer, intent(in) :: i_a, j_a, k_a, i_mo
! integer :: ii_a, jj_a, kk_a
! double precision :: mo_two_e_integral
! ii_a = list_act(i_a)
! jj_a = list_act(j_a)
! kk_a = list_act(k_a)
! bielecCI_chol = mo_two_e_integral(ii_a,kk_a,jj_a,i_mo)
!end
!double precision function bielecCI_no_chol(i_ca, j_ca, k_ca, i_mo)
! BEGIN_DOC
! ! function that computes (i_ca j_ca |k_ca j_mo) with Cholesky decomposition on the NO basis for active orbitals
! !
! ! where i_ca, j_ca, k_ca are in [1:n_core_inact_act_orb]
! END_DOC
! implicit none
! integer, intent(in) :: i_ca, j_ca, k_ca, i_mo
! integer :: ii_ca, jj_ca, kk_ca
! double precision :: bielec_no_basis_chol
! ii_ca = list_act(i_ca)
! jj_ca = list_act(j_ca)
! kk_ca = list_act(k_ca)
! bielecCI_no_chol = bielec_no_basis_chol(ii_ca, jj_ca, kk_ca, i_mo)
!
!end

1
src/casscf_cipsi/gradient.irp.f
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@ -157,6 +157,7 @@ real*8 function gradvec_it(i,t)
integer :: ii,tt,v,vv,x,y
integer :: x3,y3
double precision :: bielec_PQxx_no
ii=list_core_inact(i)
tt=list_act(t)

6
src/casscf_cipsi/hessian.irp.f
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@ -10,6 +10,7 @@ real*8 function hessmat_itju(i,t,j,u)
implicit none
integer :: i,t,j,u,ii,tt,uu,v,vv,x,xx,y,jj
real*8 :: term,t2
double precision :: bielec_pqxx_no,bielec_pxxq_no
ii=list_core_inact(i)
tt=list_act(t)
@ -95,6 +96,7 @@ real*8 function hessmat_itja(i,t,j,a)
implicit none
integer :: i,t,j,a,ii,tt,jj,aa,v,vv,x,y
real*8 :: term
double precision :: bielec_pqxx_no,bielec_pxxq_no
! it/ja
ii=list_core_inact(i)
@ -128,6 +130,7 @@ real*8 function hessmat_itua(i,t,u,a)
implicit none
integer :: i,t,u,a,ii,tt,uu,aa,v,vv,x,xx,u3,t3,v3
real*8 :: term
double precision :: bielec_pqxx_no,bielec_pxxq_no
ii=list_core_inact(i)
tt=list_act(t)
@ -169,6 +172,7 @@ real*8 function hessmat_iajb(i,a,j,b)
implicit none
integer :: i,a,j,b,ii,aa,jj,bb
real*8 :: term
double precision :: bielec_pqxx_no,bielec_pxxq_no
ii=list_core_inact(i)
aa=list_virt(a)
@ -205,6 +209,7 @@ real*8 function hessmat_iatb(i,a,t,b)
implicit none
integer :: i,a,t,b,ii,aa,tt,bb,v,vv,x,y,v3,t3
real*8 :: term
double precision :: bielec_pqxx_no,bielec_pxxq_no
ii=list_core_inact(i)
aa=list_virt(a)
@ -237,6 +242,7 @@ real*8 function hessmat_taub(t,a,u,b)
integer :: t,a,u,b,tt,aa,uu,bb,v,vv,x,xx,y
integer :: v3,x3
real*8 :: term,t1,t2,t3
double precision :: bielec_pqxx_no,bielec_pxxq_no
tt=list_act(t)
aa=list_virt(a)

2
src/casscf_cipsi/mcscf_fock.irp.f
View File

@ -4,6 +4,7 @@ BEGIN_PROVIDER [real*8, Fipq, (mo_num,mo_num) ]
END_DOC
implicit none
integer :: p,q,k,kk,t,tt,u,uu
double precision :: bielec_pxxq_no, bielec_pqxx_no
do q=1,mo_num
do p=1,mo_num
@ -44,6 +45,7 @@ BEGIN_PROVIDER [real*8, Fapq, (mo_num,mo_num) ]
END_DOC
implicit none
integer :: p,q,k,kk,t,tt,u,uu
double precision :: bielec_pxxq_no, bielec_pqxx_no
Fapq = 0.d0

116
src/casscf_cipsi/test_chol.irp.f Normal file
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@ -0,0 +1,116 @@
program test_chol
implicit none
read_wf= .True.
touch read_wf
! call routine_bielec_PxxQ_no
! call routine_bielecCI_no
! call test_bielec_PxxQ_chol
! call test_bielecCI
end
subroutine routine_bielec_PQxx_no
implicit none
integer :: i_chol, i_act, ii_act, j_act, jj_act, i_core_inact, j_core_inact, ii_core_inact, jj_core_inact
integer :: i_virt, ii_virt, j_virt, jj_virt, i_mo, j_mo
double precision :: exact, new, error, accu, bielec_no_basis_chol
double precision :: bielec_PQxx_no
accu = 0.d0
do i_core_inact = 1, n_core_inact_act_orb
ii_core_inact = list_core_inact_act(i_core_inact)
do j_core_inact = 1, n_core_inact_act_orb
jj_core_inact = list_core_inact_act(j_core_inact)
do i_mo = 1, mo_num
do j_mo = 1, mo_num
exact = bielec_PQxx_no_array(j_mo,i_mo, j_core_inact, i_core_inact)
new = bielec_PQxx_no(j_mo,i_mo, j_core_inact, i_core_inact)
error = dabs(exact-new)
if(dabs(exact).gt.1.d-10)then
print*,exact,new,error
endif
accu += error
enddo
enddo
enddo
enddo
print*,'accu = ',accu/(dble(mo_num*mo_num*n_core_inact_act_orb**2))
end
subroutine routine_bielec_PxxQ_no_array
implicit none
integer :: i_chol, i_act, ii_act, j_act, jj_act, i_core_inact, j_core_inact, ii_core_inact, jj_core_inact
integer :: i_virt, ii_virt, j_virt, jj_virt, i_mo, j_mo
double precision :: exact, new, error, accu, bielec_no_basis_chol
double precision :: bielec_PxxQ_no
accu = 0.d0
do i_mo = 1, mo_num
do i_core_inact = 1, n_core_inact_act_orb
ii_core_inact = list_core_inact_act(i_core_inact)
do j_core_inact = 1, n_core_inact_act_orb
jj_core_inact = list_core_inact_act(j_core_inact)
do j_mo = 1, mo_num
exact = bielec_PxxQ_no_array(j_mo, j_core_inact, i_core_inact,i_mo)
! new = bielec_no_basis_chol(j_mo,i_mo, jj_core_inact, ii_core_inact)
new = bielec_PxxQ_no(j_mo, j_core_inact, i_core_inact,i_mo)
error = dabs(exact-new)
accu += error
if(dabs(exact).gt.1.d-10)then
print*,exact,new,error
endif
enddo
enddo
enddo
enddo
print*,'accu = ',accu/(dble(mo_num*mo_num*n_core_inact_act_orb**2))
end
subroutine test_bielec_PQxx(i_mo, j_mo, i_ca, j_ca)
implicit none
integer :: i_mo, j_mo, i_ca, j_ca
double precision :: exact, new, error, accu
double precision :: bielec_PQxx
accu = 0.d0
do j_ca = 1, n_core_inact_act_orb
do i_ca = 1, n_core_inact_act_orb
do j_mo = 1, mo_num
do i_mo = 1, mo_num
exact = bielec_PQxx_array(i_mo, j_mo, i_ca, j_ca)
new = bielec_PQxx(i_mo, j_mo, i_ca, j_ca)
error = dabs(exact-new)
accu += error
if(dabs(exact).gt.1.d-10)then
print*,exact,new,error
endif
enddo
enddo
enddo
enddo
print*,'accu = ',accu/(dble(mo_num*mo_num*n_core_inact_act_orb**2))
end
subroutine test_bielec_PxxQ_chol(i_mo, i_ca, j_ca, j_mo)
implicit none
integer :: i_mo, i_ca, j_ca, j_mo
double precision :: exact, new, error, accu
double precision :: bielec_PxxQ
accu = 0.d0
do j_mo = 1, mo_num
do j_ca = 1, n_core_inact_act_orb
do i_ca =1, n_core_inact_act_orb
do i_mo = 1, mo_num
exact = bielec_PxxQ_array(i_mo, i_ca, j_ca, j_mo)
new = bielec_PxxQ(i_mo, i_ca, j_ca, j_mo)
error = dabs(exact-new)
accu += error
if(dabs(exact).gt.1.d-10)then
print*,exact,new,error
endif
enddo
enddo
enddo
enddo
print*,'accu = ',accu/(dble(mo_num*mo_num*n_core_inact_act_orb**2))
end

1
src/casscf_cipsi/tot_en.irp.f
View File

@ -8,6 +8,7 @@
implicit none
integer :: t,u,v,x,i,ii,tt,uu,vv,xx,j,jj,t3,u3,v3,x3
real*8 :: e_one_all,e_two_all
double precision :: bielec_PQxx,bielec_PxxQ
e_one_all=0.D0
e_two_all=0.D0
do i=1,n_core_inact_orb

31
src/mo_two_e_ints/cholesky.irp.f
View File

@ -101,3 +101,34 @@ BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_mo_num, mo_num,
END_PROVIDER
BEGIN_PROVIDER [ double precision, cholesky_semi_mo_transp_simple, (cholesky_mo_num, ao_num, mo_num) ]
implicit none
BEGIN_DOC
! Cholesky vectors in MO basis
END_DOC
double precision, allocatable :: X(:,:,:)
double precision :: wall0, wall1
integer :: ierr
print *, 'Semi AO->MO Transformation of Cholesky vectors'
call wall_time(wall0)
allocate(X(mo_num,cholesky_mo_num,ao_num), stat=ierr)
if (ierr /= 0) then
print *, irp_here, ': Allocation failed'
endif
integer :: i_chol, i_mo, j_mo, i_ao
cholesky_semi_mo_transp_simple = 0.d0
do i_mo = 1, mo_num
do i_ao = 1, ao_num
do j_mo = 1, mo_num
do i_chol = 1, cholesky_mo_num
cholesky_semi_mo_transp_simple(i_chol, i_ao,i_mo) += cholesky_mo_transp(i_chol,j_mo,i_mo) * mo_coef_transp(j_mo,i_ao)
enddo
enddo
enddo
enddo
END_PROVIDER

100
src/mu_of_r/f_hf_cholesky.irp.f
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@ -289,6 +289,106 @@ BEGIN_PROVIDER [ double precision, f_hf_cholesky_sparse, (n_points_final_grid)]
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, f_hf_cholesky_sparse_bis, (n_points_final_grid)]
implicit none
integer :: ipoint,m,mm,i,ii,p
!!f(R) = \sum_{I} \sum_{J} Phi_I(R) Phi_J(R) V_IJ
!! = \sum_{I}\sum_{J}\sum_A Phi_I(R) Phi_J(R) V_AI V_AJ
!! = \sum_A \sum_{I}Phi_I(R)V_AI \sum_{J}V_AJ Phi_J(R)
!! = \sum_A V_AR G_AR
!! V_AR = \sum_{I}Phi_IR V_AI = \sum_{I}Phi^t_RI V_AI
double precision :: u_dot_v,wall0,wall1,accu_1, accu_2,mo_i_r1,mo_b_r1
double precision :: thresh_1,thresh_2
double precision, allocatable :: accu_vec(:),delta_vec(:)
thresh_2 = ao_cholesky_threshold * 100.d0
thresh_1 = dsqrt(thresh_2)
provide cholesky_mo_transp
if(elec_alpha_num == elec_beta_num)then
call wall_time(wall0)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE (accu_vec,ipoint,p,ii,i,mm,m,mo_i_r1,mo_b_r1) &
!$OMP ShARED (n_occ_val_orb_for_hf,list_valence_orb_for_hf,mos_in_r_array_omp,aos_in_r_array,thresh_1,thresh_2) &
!$OMP ShARED (cholesky_mo_num,f_hf_cholesky_sparse_bis,n_points_final_grid,cholesky_semi_mo_transp_simple,ao_num)
allocate(accu_vec(cholesky_mo_num))
!$OMP DO
do ipoint = 1, n_points_final_grid
f_hf_cholesky_sparse_bis(ipoint) = 0.d0
accu_vec = 0.d0
do ii = 1, n_occ_val_orb_for_hf(1)
i = list_valence_orb_for_hf(ii,1)
mo_i_r1 = mos_in_r_array_omp(i,ipoint)
if(dabs(mo_i_r1).lt.thresh_1)cycle
do mm = 1, ao_num ! electron 1
mo_b_r1 = aos_in_r_array(mm,ipoint)*mo_i_r1
if(dabs(mo_b_r1).lt.thresh_2)cycle
do p = 1, cholesky_mo_num
accu_vec(p) = accu_vec(p) + mo_b_r1 * cholesky_semi_mo_transp_simple(p,mm,i)
enddo
enddo
enddo
do p = 1, cholesky_mo_num
f_hf_cholesky_sparse_bis(ipoint) = f_hf_cholesky_sparse_bis(ipoint) + accu_vec(p) * accu_vec(p)
enddo
f_hf_cholesky_sparse_bis(ipoint) *= 2.D0
enddo
!$OMP END DO
deallocate(accu_vec)
!$OMP END PARALLEL
call wall_time(wall1)
print*,'Time to provide f_hf_cholesky_sparse_bis = ',wall1-wall0
else
call wall_time(wall0)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE (accu_vec,delta_vec,ipoint,p,ii,i,mm,m,mo_i_r1,mo_b_r1) &
!$OMP ShARED (n_occ_val_orb_for_hf,list_valence_orb_for_hf,list_basis,mos_in_r_array_omp,thresh_1,thresh_2) &
!$OMP ShARED (cholesky_mo_num,f_hf_cholesky_sparse_bis,n_points_final_grid,cholesky_mo_transp,n_basis_orb)
allocate(accu_vec(cholesky_mo_num),delta_vec(cholesky_mo_num))
!$OMP DO
do ipoint = 1, n_points_final_grid
f_hf_cholesky_sparse_bis(ipoint) = 0.d0
accu_vec = 0.d0
do ii = 1, n_occ_val_orb_for_hf(2)
i = list_valence_orb_for_hf(ii,2)
mo_i_r1 = mos_in_r_array_omp(i,ipoint)
if(dabs(mo_i_r1).lt.thresh_1)cycle
do mm = 1, n_basis_orb ! electron 1
m = list_basis(mm)
mo_b_r1 = mos_in_r_array_omp(m,ipoint)
if(dabs(mo_i_r1*mo_b_r1).lt.thresh_2)cycle
do p = 1, cholesky_mo_num
accu_vec(p) = accu_vec(p) + mo_i_r1 * mo_b_r1 * cholesky_mo_transp(p,m,i)
enddo
enddo
enddo
delta_vec = 0.d0
do ii = n_occ_val_orb_for_hf(2)+1,n_occ_val_orb_for_hf(1)
i = list_valence_orb_for_hf(ii,1)
mo_i_r1 = mos_in_r_array_omp(i,ipoint)
if(dabs(mo_i_r1).lt.thresh_1)cycle
do mm = 1, n_basis_orb ! electron 1
m = list_basis(mm)
mo_b_r1 = mos_in_r_array_omp(m,ipoint)
if(dabs(mo_i_r1*mo_b_r1).lt.thresh_2)cycle
do p = 1, cholesky_mo_num
delta_vec(p) = delta_vec(p) + mo_i_r1 * mo_b_r1 * cholesky_mo_transp(p,m,i)
enddo
enddo
enddo
do p = 1, cholesky_mo_num
f_hf_cholesky_sparse_bis(ipoint) = f_hf_cholesky_sparse_bis(ipoint) + accu_vec(p) * accu_vec(p) + accu_vec(p) * delta_vec(p)
enddo
f_hf_cholesky_sparse_bis(ipoint) *= 2.D0
enddo
!$OMP END DO
deallocate(accu_vec)
!$OMP END PARALLEL
call wall_time(wall1)
print*,'Time to provide f_hf_cholesky_sparse_bis = ',wall1-wall0
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, on_top_hf_grid, (n_points_final_grid)]
implicit none
integer :: ipoint,i,ii

20
src/mu_of_r/test_proj_op.irp.f
View File

@ -15,7 +15,23 @@ program projected_operators
! call test_f_HF_valence_ab
! call routine_full_mos
! call test_f_ii_valence_ab
call test_f_ia_valence_ab
call test_f_ii_ia_aa_valence_ab
! call test_f_ia_valence_ab
! call test_f_ii_ia_aa_valence_ab
call test
end
subroutine test
implicit none
integer :: i_point
double precision :: ref, new, accu, weight
accu = 0.d0
do i_point = 1, n_points_final_grid
ref = f_hf_cholesky_sparse(i_point)
new = f_hf_cholesky_sparse_bis(i_point)
weight = final_weight_at_r_vector(i_point)
accu += dabs(ref - new) * weight
enddo
print*,'accu = ',accu
end