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Implemented cartesian -> spherical AO conversion

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This commit is contained in:
Anthony Scemama 2025-03-14 18:11:37 +01:00
parent d84edaad5f
commit 8ae207b343
13 changed files with 407 additions and 86 deletions
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5
scripts/qp_import_trexio.py
View File

@ -271,12 +271,11 @@ def write_ezfio(trexio_filename, filename):
if basis_type.lower() == "gaussian" and not cartesian:
try:
import trexio_tools
fd, tmp = tempfile.mkstemp()
os.close(fd)
tmp = "cartesian_"+trexio_filename
retcode = subprocess.call(["trexio", "convert-to", "-t", "cartesian", "-o", tmp, trexio_filename])
trexio_file_cart = trexio.File(tmp,mode='r',back_end=trexio.TREXIO_AUTO)
cartesian = trexio.read_ao_cartesian(trexio_file_cart)
os.unlink(tmp)
ezfio.set_trexio_trexio_file(tmp)
except:
pass

25
src/ao_basis/aos.irp.f
View File

@ -20,7 +20,22 @@ BEGIN_PROVIDER [ integer, ao_shell, (ao_num) ]
ao_shell(k) = i
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_sphe_shell, (ao_sphe_num) ]
implicit none
BEGIN_DOC
! Index of the shell to which the AO corresponds
END_DOC
integer :: i, j, k, n
k=0
do i=1,shell_num
n = shell_ang_mom(i)
do j=-n,n
k = k+1
ao_sphe_shell(k) = i
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_first_of_shell, (shell_num) ]
@ -133,6 +148,16 @@ END_PROVIDER
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_sphe_coef_normalization_factor, (ao_sphe_num) ]
implicit none
BEGIN_DOC
! Normalization factor in spherical AO basis
END_DOC
ao_sphe_coef_normalization_factor(:) = 1.d0
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered, (ao_num,ao_prim_num_max) ]

120
src/ao_basis/spherical_to_cartesian.irp.f
View File

@ -4,7 +4,8 @@
! First index is the index of the cartesian AO, obtained by ao_power_index
! Second index is the index of the spherical AO
BEGIN_PROVIDER [ double precision, cart_to_sphe_0, (1,1) ]
BEGIN_PROVIDER [ double precision, cart_to_sphe_0, (1,1) ]
&BEGIN_PROVIDER [ double precision, cart_to_sphe_norm_0, (1) ]
implicit none
BEGIN_DOC
! Spherical -> Cartesian Transformation matrix for l=0
@ -12,10 +13,12 @@ BEGIN_PROVIDER [ double precision, cart_to_sphe_0, (1,1) ]
cart_to_sphe_0 = 0.d0
cart_to_sphe_0 ( 1, 1) = 1.0d0
cart_to_sphe_norm_0 (1) = 1.d0
END_PROVIDER
BEGIN_PROVIDER [ double precision, cart_to_sphe_1, (3,3) ]
BEGIN_PROVIDER [ double precision, cart_to_sphe_1, (3,3) ]
&BEGIN_PROVIDER [ double precision, cart_to_sphe_norm_1, (3) ]
implicit none
BEGIN_DOC
! Spherical -> Cartesian Transformation matrix for l=1
@ -25,10 +28,14 @@ BEGIN_PROVIDER [ double precision, cart_to_sphe_1, (3,3) ]
cart_to_sphe_1 ( 3, 1) = 1.0d0
cart_to_sphe_1 ( 1, 2) = 1.0d0
cart_to_sphe_1 ( 2, 3) = 1.0d0
cart_to_sphe_norm_1 (1) = 1.d0
cart_to_sphe_norm_1 (2) = 1.d0
cart_to_sphe_norm_1 (3) = 1.d0
END_PROVIDER
BEGIN_PROVIDER [ double precision, cart_to_sphe_2, (6,5) ]
BEGIN_PROVIDER [ double precision, cart_to_sphe_2, (6,5) ]
&BEGIN_PROVIDER [ double precision, cart_to_sphe_norm_2, (6) ]
implicit none
BEGIN_DOC
! Spherical -> Cartesian Transformation matrix for l=2
@ -43,10 +50,14 @@ BEGIN_PROVIDER [ double precision, cart_to_sphe_2, (6,5) ]
cart_to_sphe_2 ( 1, 4) = 0.86602540378443864676d0
cart_to_sphe_2 ( 4, 4) = -0.86602540378443864676d0
cart_to_sphe_2 ( 2, 5) = 1.0d0
cart_to_sphe_norm_2 = (/ 1.0d0, 1.7320508075688772d0, 1.7320508075688772d0, 1.0d0, &
1.7320508075688772d0, 1.0d0 /)
END_PROVIDER
BEGIN_PROVIDER [ double precision, cart_to_sphe_3, (10,7) ]
BEGIN_PROVIDER [ double precision, cart_to_sphe_3, (10,7) ]
&BEGIN_PROVIDER [ double precision, cart_to_sphe_norm_3, (10) ]
implicit none
BEGIN_DOC
! Spherical -> Cartesian Transformation matrix for l=3
@ -69,10 +80,15 @@ BEGIN_PROVIDER [ double precision, cart_to_sphe_3, (10,7) ]
cart_to_sphe_3 ( 4, 6) = -1.0606601717798212866d0
cart_to_sphe_3 ( 2, 7) = 1.0606601717798212866d0
cart_to_sphe_3 ( 7, 7) = -0.790569415042094833d0
cart_to_sphe_norm_3 = (/ 1.0d0, 2.23606797749979d0, 2.23606797749979d0, &
2.23606797749979d0, 3.872983346207417d0, 2.23606797749979d0, 1.0d0, 2.23606797749979d0, &
2.23606797749979d0, 1.d00 /)
END_PROVIDER
BEGIN_PROVIDER [ double precision, cart_to_sphe_4, (15,9) ]
BEGIN_PROVIDER [ double precision, cart_to_sphe_4, (15,9) ]
&BEGIN_PROVIDER [ double precision, cart_to_sphe_norm_4, (15) ]
implicit none
BEGIN_DOC
! Spherical -> Cartesian Transformation matrix for l=4
@ -107,10 +123,18 @@ BEGIN_PROVIDER [ double precision, cart_to_sphe_4, (15,9) ]
cart_to_sphe_4 (11, 8) = 0.73950997288745200532d0
cart_to_sphe_4 ( 2, 9) = 1.1180339887498948482d0
cart_to_sphe_4 ( 7, 9) = -1.1180339887498948482d0
cart_to_sphe_norm_4 = (/ 1.0d0, 2.6457513110645907d0, 2.6457513110645907d0, &
3.4156502553198664d0, 5.916079783099616d0, 3.415650255319866d0, &
2.6457513110645907d0, 5.916079783099616d0, 5.916079783099616d0, &
2.6457513110645907d0, 1.0d0, 2.6457513110645907d0, 3.415650255319866d0, &
2.6457513110645907d0, 1.d00 /)
END_PROVIDER
BEGIN_PROVIDER [ double precision, cart_to_sphe_5, (21,11) ]
BEGIN_PROVIDER [ double precision, cart_to_sphe_5, (21,11) ]
&BEGIN_PROVIDER [ double precision, cart_to_sphe_norm_5, (21) ]
implicit none
BEGIN_DOC
! Spherical -> Cartesian Transformation matrix for l=5
@ -163,10 +187,18 @@ BEGIN_PROVIDER [ double precision, cart_to_sphe_5, (21,11) ]
cart_to_sphe_5 ( 2,11) = 1.169267933366856683d0
cart_to_sphe_5 ( 7,11) = -1.5309310892394863114d0
cart_to_sphe_5 (16,11) = 0.7015607600201140098d0
cart_to_sphe_norm_5 = (/ 1.0d0, 3.0d0, 3.0d0, 4.58257569495584d0, &
7.937253933193773d0, 4.58257569495584d0, 4.58257569495584d0, &
10.246950765959598d0, 10.246950765959598d0, 4.582575694955841d0, 3.0d0, &
7.937253933193773d0, 10.246950765959598d0, 7.937253933193773d0, 3.0d0, 1.0d0, &
3.0d0, 4.58257569495584d0, 4.582575694955841d0, 3.0d0, 1.d00 /)
END_PROVIDER
BEGIN_PROVIDER [ double precision, cart_to_sphe_6, (28,13) ]
BEGIN_PROVIDER [ double precision, cart_to_sphe_6, (28,13) ]
&BEGIN_PROVIDER [ double precision, cart_to_sphe_norm_6, (28) ]
implicit none
BEGIN_DOC
! Spherical -> Cartesian Transformation matrix for l=6
@ -243,10 +275,22 @@ BEGIN_PROVIDER [ double precision, cart_to_sphe_6, (28,13) ]
cart_to_sphe_6 ( 2,13) = 1.2151388809514737933d0
cart_to_sphe_6 ( 7,13) = -1.9764235376052370825d0
cart_to_sphe_6 (16,13) = 1.2151388809514737933d0
cart_to_sphe_norm_6 = (/ 1.0d0, 3.3166247903554003d0, 3.3166247903554003d0, &
5.744562646538029d0, 9.949874371066201d0, 5.744562646538029d0, &
6.797058187186571d0, 15.198684153570666d0, 15.198684153570664d0, &
6.797058187186572d0, 5.744562646538029d0, 15.198684153570666d0, &
19.621416870348583d0, 15.198684153570666d0, 5.744562646538029d0, &
3.3166247903554003d0, 9.949874371066201d0, 15.198684153570664d0, &
15.198684153570666d0, 9.9498743710662d0, 3.3166247903554003d0, 1.0d0, &
3.3166247903554003d0, 5.744562646538029d0, 6.797058187186572d0, &
5.744562646538029d0, 3.3166247903554003d0, 1.d00 /)
END_PROVIDER
BEGIN_PROVIDER [ double precision, cart_to_sphe_7, (36,15) ]
BEGIN_PROVIDER [ double precision, cart_to_sphe_7, (36,15) ]
&BEGIN_PROVIDER [ double precision, cart_to_sphe_norm_7, (36) ]
implicit none
BEGIN_DOC
! Spherical -> Cartesian Transformation matrix for l=7
@ -355,10 +399,25 @@ BEGIN_PROVIDER [ double precision, cart_to_sphe_7, (36,15) ]
cart_to_sphe_7 ( 7,15) = -2.4456993503903949804d0
cart_to_sphe_7 (16,15) = 1.96875d0
cart_to_sphe_7 (29,15) = -0.64725984928774934788d0
cart_to_sphe_norm_7 = (/ 1.0d0, 3.6055512754639896d0, 3.605551275463989d0, &
6.904105059069327d0, 11.958260743101398d0, 6.904105059069326d0, &
9.26282894152753d0, 20.712315177207984d0, 20.71231517720798d0, &
9.26282894152753d0, 9.26282894152753d0, 24.507141816213494d0, &
31.63858403911275d0, 24.507141816213494d0, 9.262828941527529d0, &
6.904105059069327d0, 20.712315177207984d0, 31.63858403911275d0, &
31.63858403911275d0, 20.71231517720798d0, 6.904105059069327d0, &
3.6055512754639896d0, 11.958260743101398d0, 20.71231517720798d0, &
24.507141816213494d0, 20.71231517720798d0, 11.958260743101398d0, &
3.6055512754639896d0, 1.0d0, 3.605551275463989d0, 6.904105059069326d0, &
9.26282894152753d0, 9.262828941527529d0, 6.904105059069327d0, &
3.6055512754639896d0, 1.d00 /)
END_PROVIDER
BEGIN_PROVIDER [ double precision, cart_to_sphe_8, (45,17) ]
BEGIN_PROVIDER [ double precision, cart_to_sphe_8, (45,17) ]
&BEGIN_PROVIDER [ double precision, cart_to_sphe_norm_8, (45) ]
implicit none
BEGIN_DOC
! Spherical -> Cartesian Transformation matrix for l=8
@ -506,10 +565,28 @@ BEGIN_PROVIDER [ double precision, cart_to_sphe_8, (45,17) ]
cart_to_sphe_8 ( 7,17) = -2.9348392204684739765d0
cart_to_sphe_8 (16,17) = 2.9348392204684739765d0
cart_to_sphe_8 (29,17) = -1.2945196985754986958d0
cart_to_sphe_norm_8 = (/ 1.0d0, 3.872983346207417d0, 3.872983346207417d0, &
8.062257748298551d0, 13.964240043768942d0, 8.06225774829855d0, &
11.958260743101398d0, 26.739483914241877d0, 26.739483914241877d0, &
11.958260743101398d0, 13.55939315961975d0, 35.874782229304195d0, &
46.31414470763765d0, 35.874782229304195d0, 13.55939315961975d0, &
11.958260743101398d0, 35.874782229304195d0, 54.79963503528103d0, &
54.79963503528103d0, 35.874782229304195d0, 11.958260743101398d0, &
8.062257748298551d0, 26.739483914241877d0, 46.31414470763765d0, &
54.79963503528103d0, 46.314144707637645d0, 26.739483914241877d0, &
8.06225774829855d0, 3.872983346207417d0, 13.964240043768942d0, &
26.739483914241877d0, 35.874782229304195d0, 35.874782229304195d0, &
26.739483914241877d0, 13.96424004376894d0, 3.8729833462074166d0, 1.0d0, &
3.872983346207417d0, 8.06225774829855d0, 11.958260743101398d0, &
13.55939315961975d0, 11.958260743101398d0, 8.06225774829855d0, &
3.8729833462074166d0, 1.d0 /)
END_PROVIDER
BEGIN_PROVIDER [ double precision, cart_to_sphe_9, (55,19) ]
BEGIN_PROVIDER [ double precision, cart_to_sphe_9, (55,19) ]
&BEGIN_PROVIDER [ double precision, cart_to_sphe_norm_9, (55) ]
implicit none
BEGIN_DOC
! Spherical -> Cartesian Transformation matrix for l=9
@ -703,5 +780,28 @@ BEGIN_PROVIDER [ double precision, cart_to_sphe_9, (55,19) ]
cart_to_sphe_9 (16,19) = 4.1179360680974030877d0
cart_to_sphe_9 (29,19) = -2.3781845426185916576d0
cart_to_sphe_9 (46,19) = 0.60904939217552380708d0
cart_to_sphe_norm_9 = (/ 1.0d0, 4.1231056256176615d0, 4.1231056256176615d0, &
9.219544457292889d0, 15.968719422671313d0, 9.219544457292889d0, &
14.86606874731851d0, 33.24154027718933d0, 33.24154027718933d0, &
14.866068747318508d0, 18.635603405463275d0, 49.30517214248421d0, &
63.652703529910404d0, 49.30517214248421d0, 18.635603405463275d0, &
18.635603405463275d0, 55.90681021638982d0, 85.39906322671229d0, &
85.39906322671229d0, 55.90681021638983d0, 18.635603405463275d0, &
14.86606874731851d0, 49.30517214248421d0, 85.39906322671229d0, &
101.04553429023969d0, 85.3990632267123d0, 49.30517214248421d0, &
14.866068747318508d0, 9.219544457292889d0, 33.24154027718933d0, &
63.652703529910404d0, 85.39906322671229d0, 85.3990632267123d0, &
63.65270352991039d0, 33.24154027718933d0, 9.219544457292887d0, &
4.1231056256176615d0, 15.968719422671313d0, 33.24154027718933d0, &
49.30517214248421d0, 55.90681021638983d0, 49.30517214248421d0, &
33.24154027718933d0, 15.968719422671313d0, 4.1231056256176615d0, 1.0d0, &
4.1231056256176615d0, 9.219544457292889d0, 14.866068747318508d0, &
18.635603405463275d0, 18.635603405463275d0, 14.866068747318508d0, &
9.219544457292887d0, 4.1231056256176615d0, 1.d0 /)
END_PROVIDER

16
src/ao_one_e_ints/ao_one_e_ints.irp.f
View File

@ -45,3 +45,19 @@ BEGIN_PROVIDER [ double precision, ao_one_e_integrals_imag,(ao_num,ao_num)]
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_sphe_one_e_integrals,(ao_sphe_num,ao_sphe_num)]
&BEGIN_PROVIDER [ double precision, ao_sphe_one_e_integrals_diag,(ao_sphe_num)]
implicit none
integer :: i,j,n,l
BEGIN_DOC
! One-electron Hamiltonian in the spherical |AO| basis.
END_DOC
ao_sphe_one_e_integrals = ao_sphe_integrals_n_e + ao_sphe_kinetic_integrals
do j = 1, ao_num
ao_sphe_one_e_integrals_diag(j) = ao_sphe_one_e_integrals(j,j)
enddo
END_PROVIDER

54
src/ao_one_e_ints/ao_ortho_canonical.irp.f
View File

@ -1,9 +1,12 @@
BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_coef, (ao_num,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_normalization, (ao_num)]
&BEGIN_PROVIDER [ integer, ao_sphe_num ]
implicit none
BEGIN_DOC
! Coefficients to go from cartesian to spherical coordinates in the current
! basis set
!
! S_cart^-1 <cart|sphe>
END_DOC
integer :: i
integer, external :: ao_power_index
@ -11,6 +14,7 @@
integer :: prev
prev = 0
ao_cart_to_sphe_coef(:,:) = 0.d0
ao_cart_to_sphe_normalization(:) = 1.d0
! Assume order provided by ao_power_index
i = 1
ao_sphe_num = 0
@ -19,6 +23,7 @@
case (0)
ao_sphe_num += 1
ao_cart_to_sphe_coef(i,ao_sphe_num) = 1.d0
ao_cart_to_sphe_normalization(i) = 1.d0
i += 1
BEGIN_TEMPLATE
case ($SHELL)
@ -28,6 +33,9 @@
ao_cart_to_sphe_coef(i+j-1,ao_sphe_num+k) = cart_to_sphe_$SHELL(j,k)
enddo
enddo
do j=1,size(cart_to_sphe_$SHELL,1)
ao_cart_to_sphe_normalization(i+j-1) = cart_to_sphe_norm_$SHELL(j)
enddo
i += size(cart_to_sphe_$SHELL,1)
ao_sphe_num += size(cart_to_sphe_$SHELL,2)
endif
@ -47,28 +55,7 @@
end select
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_sphe_overlap, (ao_sphe_num,ao_sphe_num) ]
implicit none
BEGIN_DOC
! |AO| overlap matrix in the spherical basis set
END_DOC
double precision, allocatable :: tmp(:,:)
allocate (tmp(ao_sphe_num,ao_num))
call dgemm('T','N',ao_sphe_num,ao_num,ao_num, 1.d0, &
ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1), &
S_inv,size(ao_overlap,1), 0.d0, &
tmp, size(tmp,1))
call dgemm('N','N',ao_sphe_num,ao_sphe_num,ao_num, 1.d0, &
tmp, size(tmp,1), &
ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1), 0.d0, &
ao_sphe_overlap,size(ao_sphe_overlap,1))
deallocate(tmp)
print *, ao_cart_to_sphe_normalization(:)
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_inv, (ao_sphe_num,ao_num) ]
@ -77,9 +64,26 @@ BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_inv, (ao_sphe_num,ao_num) ]
! Inverse of :c:data:`ao_cart_to_sphe_coef`
END_DOC
call get_pseudo_inverse(ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1),&
ao_num,ao_sphe_num, &
ao_cart_to_sphe_inv, size(ao_cart_to_sphe_inv,1), lin_dep_cutoff)
! Normalize
integer :: m,k
double precision, allocatable :: S(:,:), R(:,:), Rinv(:,:), Sinv(:,:)
k = size(ao_cart_to_sphe_coef,1)
m = size(ao_cart_to_sphe_coef,2)
allocate(S(k,k), R(k,m), Rinv(m,k), Sinv(k,k))
R(:,:) = ao_cart_to_sphe_coef(:,:)
call dgemm('N','T', m, m, k, 1.d0, R, k, R, k, 0.d0, S, m)
call get_pseudo_inverse(S, k, k, m, Sinv, k, 1.d-20)
call dgemm('T','T', m, m, k, 1.d0, R, k, Sinv, k, 0.d0, Rinv, m)
integer :: i
do i=1,ao_num
ao_cart_to_sphe_inv(:,i) = Rinv(:,i) !/ ao_cart_to_sphe_normalization(i)
enddo
END_PROVIDER

23
src/ao_one_e_ints/ao_overlap.irp.f
View File

@ -308,3 +308,26 @@ BEGIN_PROVIDER [ double precision, S_half, (ao_num,ao_num) ]
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_sphe_overlap, (ao_sphe_num,ao_sphe_num) ]
implicit none
BEGIN_DOC
! |AO| overlap matrix in the spherical basis set
END_DOC
double precision, allocatable :: tmp(:,:)
allocate (tmp(ao_sphe_num,ao_num))
call dgemm('T','N',ao_sphe_num,ao_num,ao_num, 1.d0, &
ao_cart_to_sphe_inv,size(ao_cart_to_sphe_inv,1), &
ao_overlap,size(ao_overlap,1), 0.d0, &
tmp, size(tmp,1))
call dgemm('N','N',ao_sphe_num,ao_sphe_num,ao_num, 1.d0, &
tmp, size(tmp,1), &
ao_cart_to_sphe_inv,size(ao_cart_to_sphe_inv,1), 0.d0, &
ao_sphe_overlap,size(ao_sphe_overlap,1))
deallocate(tmp)
END_PROVIDER

22
src/ao_one_e_ints/kin_ao_ints.irp.f
View File

@ -190,3 +190,25 @@ BEGIN_PROVIDER [double precision, ao_kinetic_integrals_imag, (ao_num,ao_num)]
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_sphe_kinetic_integrals, (ao_sphe_num,ao_sphe_num) ]
implicit none
BEGIN_DOC
! |AO| kinetic inntegrals matrix in the spherical basis set
END_DOC
double precision, allocatable :: tmp(:,:)
allocate (tmp(ao_sphe_num,ao_num))
call dgemm('T','N',ao_sphe_num,ao_num,ao_num, 1.d0, &
ao_cart_to_sphe_inv,size(ao_cart_to_sphe_inv,1), &
ao_kinetic_integrals,size(ao_kinetic_integrals,1), 0.d0, &
tmp, size(tmp,1))
call dgemm('N','N',ao_sphe_num,ao_sphe_num,ao_num, 1.d0, &
tmp, size(tmp,1), &
ao_cart_to_sphe_inv,size(ao_cart_to_sphe_inv,1), 0.d0, &
ao_sphe_kinetic_integrals,size(ao_sphe_kinetic_integrals,1))
deallocate(tmp)
END_PROVIDER

22
src/ao_one_e_ints/pot_ao_ints.irp.f
View File

@ -609,3 +609,25 @@ double precision function V_r(n,alpha)
end
BEGIN_PROVIDER [ double precision, ao_sphe_integrals_n_e, (ao_sphe_num,ao_sphe_num) ]
implicit none
BEGIN_DOC
! |AO| VneVne inntegrals matrix in the spherical basis set
END_DOC
double precision, allocatable :: tmp(:,:)
allocate (tmp(ao_sphe_num,ao_num))
call dgemm('T','N',ao_sphe_num,ao_num,ao_num, 1.d0, &
ao_cart_to_sphe_inv,size(ao_cart_to_sphe_inv,1), &
ao_integrals_n_e,size(ao_integrals_n_e,1), 0.d0, &
tmp, size(tmp,1))
call dgemm('N','N',ao_sphe_num,ao_sphe_num,ao_num, 1.d0, &
tmp, size(tmp,1), &
ao_cart_to_sphe_inv,size(ao_cart_to_sphe_inv,1), 0.d0, &
ao_sphe_integrals_n_e,size(ao_sphe_integrals_n_e,1))
deallocate(tmp)
END_PROVIDER

64
src/ao_one_e_ints/pot_ao_pseudo_ints.irp.f
View File

@ -296,3 +296,67 @@ END_PROVIDER
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_sphe_pseudo_integrals_local, (ao_sphe_num,ao_sphe_num) ]
implicit none
BEGIN_DOC
! |AO| pseudo_integrals_local matrix in the spherical basis set
END_DOC
double precision, allocatable :: tmp(:,:)
allocate (tmp(ao_sphe_num,ao_num))
call dgemm('T','N',ao_sphe_num,ao_num,ao_num, 1.d0, &
ao_cart_to_sphe_inv,size(ao_cart_to_sphe_inv,1), &
ao_pseudo_integrals_local,size(ao_pseudo_integrals_local,1), 0.d0, &
tmp, size(tmp,1))
call dgemm('N','N',ao_sphe_num,ao_sphe_num,ao_num, 1.d0, &
tmp, size(tmp,1), &
ao_cart_to_sphe_inv,size(ao_cart_to_sphe_inv,1), 0.d0, &
ao_sphe_pseudo_integrals_local,size(ao_sphe_pseudo_integrals_local,1))
deallocate(tmp)
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_sphe_pseudo_integrals_non_local, (ao_sphe_num,ao_sphe_num) ]
implicit none
BEGIN_DOC
! |AO| pseudo_integrals_non_local matrix in the spherical basis set
END_DOC
double precision, allocatable :: tmp(:,:)
allocate (tmp(ao_sphe_num,ao_num))
call dgemm('T','N',ao_sphe_num,ao_num,ao_num, 1.d0, &
ao_cart_to_sphe_inv,size(ao_cart_to_sphe_inv,1), &
ao_pseudo_integrals_non_local,size(ao_pseudo_integrals_non_local,1), 0.d0, &
tmp, size(tmp,1))
call dgemm('N','N',ao_sphe_num,ao_sphe_num,ao_num, 1.d0, &
tmp, size(tmp,1), &
ao_cart_to_sphe_inv,size(ao_cart_to_sphe_inv,1), 0.d0, &
ao_sphe_pseudo_integrals_non_local,size(ao_sphe_pseudo_integrals_non_local,1))
deallocate(tmp)
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_sphe_pseudo_integrals, (ao_sphe_num,ao_sphe_num)]
implicit none
BEGIN_DOC
! Pseudo-potential integrals in the |AO| basis set.
END_DOC
ao_sphe_pseudo_integrals = 0.d0
if (do_pseudo) then
if (pseudo_klocmax > 0) then
ao_sphe_pseudo_integrals += ao_sphe_pseudo_integrals_local
endif
if (pseudo_kmax > 0) then
ao_sphe_pseudo_integrals += ao_sphe_pseudo_integrals_non_local
endif
endif
END_PROVIDER

10
src/mo_basis/mos.irp.f
View File

@ -347,11 +347,19 @@ subroutine ao_ortho_cano_to_ao(A_ao,LDA_ao,A,LDA)
end
BEGIN_PROVIDER [ double precision, mo_coef_spherical]
BEGIN_PROVIDER [ double precision, mo_sphe_coef, (ao_sphe_num, mo_num) ]
implicit none
BEGIN_DOC
! MO coefficients in the basis of spherical harmonics AOs.
END_DOC
double precision, allocatable :: tmp(:,:)
allocate (tmp(ao_sphe_num,ao_num))
call dgemm('T','N',ao_sphe_num,ao_num,ao_num, 1.d0, &
ao_cart_to_sphe_coef,ao_num, &
mo_coef,size(mo_coef,1), 0.d0, &
mo_sphe_coef, size(mo_sphe_coef,1))
deallocate (tmp)
END_PROVIDER

7
src/trexio/EZFIO.cfg
View File

@ -22,6 +22,13 @@ doc: If True, export MO coefficients
interface: ezfio, ocaml, provider
default: True
[export_cartesian]
type: logical
doc: If False, export everything in the spherical AO basis
interface: ezfio, ocaml, provider
default: True
[export_ao_one_e_ints]
type: logical
doc: If True, export one-electron integrals in AO basis

62
src/trexio/export_trexio_routines.irp.f
View File

@ -77,6 +77,7 @@ subroutine export_trexio(update,full_path)
rc = trexio_read_metadata_code_num(f(k), code_num)
if (rc == TREXIO_ATTR_MISSING) then
i = 1
code_num = 0
code(:) = ""
else
rc = trexio_read_metadata_code(f(k), code, 64)
@ -97,6 +98,7 @@ subroutine export_trexio(update,full_path)
rc = trexio_read_metadata_author_num(f(k), author_num)
if (rc == TREXIO_ATTR_MISSING) then
i = 1
author_num = 0
author(:) = ""
else
rc = trexio_read_metadata_author(f(k), author, 64)
@ -305,10 +307,11 @@ subroutine export_trexio(update,full_path)
print *, 'AOs'
rc = trexio_write_ao_num(f(1), ao_num)
if (export_cartesian) then
rc = trexio_write_ao_cartesian(f(1), 1)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ao_cartesian(f(1), 1)
rc = trexio_write_ao_num(f(1), ao_num)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ao_shell(f(1), ao_shell)
@ -317,13 +320,6 @@ subroutine export_trexio(update,full_path)
if (ezfio_convention >= 20250211) then
rc = trexio_write_ao_normalization(f(1), ao_coef_normalization_factor)
else
integer :: pow0(3), powA(3), nz
double precision :: normA, norm0, C_A(3), overlap_x, overlap_z, overlap_y, c
nz=100
C_A(1) = 0.d0
C_A(2) = 0.d0
C_A(3) = 0.d0
allocate(factor(ao_num))
do i=1,ao_num
@ -333,15 +329,35 @@ subroutine export_trexio(update,full_path)
rc = trexio_write_ao_normalization(f(1), factor)
deallocate(factor)
endif
call trexio_assert(rc, TREXIO_SUCCESS)
else
rc = trexio_write_ao_cartesian(f(1), 0)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ao_num(f(1), ao_sphe_num)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ao_shell(f(1), ao_sphe_shell)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ao_normalization(f(1), ao_sphe_coef_normalization_factor)
call trexio_assert(rc, TREXIO_SUCCESS)
endif
endif
! One-e AO integrals
! ------------------
if (export_ao_one_e_ints) then
print *, 'AO one-e integrals'
double precision, allocatable :: tmp_ao(:,:)
if (export_cartesian) then
print *, 'AO one-e integrals (cartesian)'
rc = trexio_write_ao_1e_int_overlap(f(1),ao_overlap)
call trexio_assert(rc, TREXIO_SUCCESS)
@ -353,11 +369,30 @@ subroutine export_trexio(update,full_path)
call trexio_assert(rc, TREXIO_SUCCESS)
if (do_pseudo) then
rc = trexio_write_ao_1e_int_ecp(f(1), ao_pseudo_integrals_local + ao_pseudo_integrals_non_local)
rc = trexio_write_ao_1e_int_ecp(f(1), ao_pseudo_integrals)
call trexio_assert(rc, TREXIO_SUCCESS)
endif
rc = trexio_write_ao_1e_int_core_hamiltonian(f(1),ao_one_e_integrals)
else
print *, 'AO one-e integrals (spherical)'
rc = trexio_write_ao_1e_int_overlap(f(1),ao_sphe_overlap)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ao_1e_int_kinetic(f(1),ao_sphe_kinetic_integrals)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ao_1e_int_potential_n_e(f(1),ao_sphe_integrals_n_e)
call trexio_assert(rc, TREXIO_SUCCESS)
if (do_pseudo) then
rc = trexio_write_ao_1e_int_ecp(f(1), ao_sphe_pseudo_integrals)
call trexio_assert(rc, TREXIO_SUCCESS)
endif
rc = trexio_write_ao_1e_int_core_hamiltonian(f(1),ao_sphe_one_e_integrals)
endif
call trexio_assert(rc, TREXIO_SUCCESS)
end if
@ -465,8 +500,13 @@ subroutine export_trexio(update,full_path)
call trexio_assert(rc, TREXIO_SUCCESS)
enddo
if (export_cartesian) then
rc = trexio_write_mo_coefficient(f(1), mo_coef)
call trexio_assert(rc, TREXIO_SUCCESS)
else
rc = trexio_write_mo_coefficient(f(1), mo_sphe_coef)
call trexio_assert(rc, TREXIO_SUCCESS)
endif
if ( (trim(mo_label) == 'Canonical').and. &
(export_mo_two_e_ints_cholesky.or.export_mo_two_e_ints) ) then

9
src/utils/linear_algebra.irp.f
View File

@ -1392,15 +1392,6 @@ subroutine get_pseudo_inverse(A, LDA, m, n, C, LDC, cutoff)
call dgemm('T', 'T', n, m, n_svd, 1.d0, Vt, size(Vt,1), U, size(U,1), 0.d0, C, size(C,1))
! C = 0.d0
! do i=1,m
! do j=1,n
! do k=1,n_svd
! C(j,i) = C(j,i) + U(i,k) * D(k) * Vt(k,j)
! enddo
! enddo
! enddo
deallocate(U,D,Vt,work,A_tmp)
end