mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-11-07 06:33:40 +01:00
170 lines
7.4 KiB
Fortran
170 lines
7.4 KiB
Fortran
|
|
module gpu_module
|
|
use iso_c_binding
|
|
implicit none
|
|
|
|
interface
|
|
type(c_ptr) function gpu_init(nO, nV, cholesky_mo_num, &
|
|
cc_space_v_oo_chol, cc_space_v_ov_chol, cc_space_v_vo_chol, cc_space_v_vv_chol, &
|
|
cc_space_v_oooo, cc_space_v_vooo, cc_space_v_voov, cc_space_v_oovv, cc_space_v_vvoo, &
|
|
cc_space_v_oovo, cc_space_v_ovvo, cc_space_v_ovov, cc_space_v_ovoo, &
|
|
cc_space_f_oo, cc_space_f_ov, cc_space_f_vo, cc_space_f_vv) bind(C)
|
|
import c_int, c_double, c_ptr
|
|
integer(c_int), intent(in), value :: nO, nV, cholesky_mo_num
|
|
real(c_double), intent(in) :: cc_space_v_oo_chol(cholesky_mo_num,nO,nO)
|
|
real(c_double), intent(in) :: cc_space_v_ov_chol(cholesky_mo_num,nO,nV)
|
|
real(c_double), intent(in) :: cc_space_v_vo_chol(cholesky_mo_num,nV,nO)
|
|
real(c_double), intent(in) :: cc_space_v_vv_chol(cholesky_mo_num,nV,nV)
|
|
real(c_double), intent(in) :: cc_space_v_oooo(nO,nO,nO,nO)
|
|
real(c_double), intent(in) :: cc_space_v_vooo(nV,nO,nO,nO)
|
|
real(c_double), intent(in) :: cc_space_v_voov(nV,nO,nO,nV)
|
|
real(c_double), intent(in) :: cc_space_v_oovv(nO,nO,nV,nV)
|
|
real(c_double), intent(in) :: cc_space_v_vvoo(nV,nV,nO,nO)
|
|
real(c_double), intent(in) :: cc_space_v_oovo(nO,nO,nV,nO)
|
|
real(c_double), intent(in) :: cc_space_v_ovvo(nO,nV,nV,nO)
|
|
real(c_double), intent(in) :: cc_space_v_ovov(nO,nV,nO,nV)
|
|
real(c_double), intent(in) :: cc_space_v_ovoo(nO,nV,nO,nO)
|
|
real(c_double), intent(in) :: cc_space_f_oo(nO,nO)
|
|
real(c_double), intent(in) :: cc_space_f_ov(nO,nV)
|
|
real(c_double), intent(in) :: cc_space_f_vo(nV,nO)
|
|
real(c_double), intent(in) :: cc_space_f_vv(nV,nV)
|
|
end function
|
|
|
|
type(c_ptr) function gpu_init_sp(nO, nV, cholesky_mo_num, &
|
|
cc_space_v_oo_chol, cc_space_v_ov_chol, cc_space_v_vo_chol, cc_space_v_vv_chol, &
|
|
cc_space_v_oooo, cc_space_v_vooo, cc_space_v_voov, cc_space_v_oovv, cc_space_v_vvoo, &
|
|
cc_space_v_oovo, cc_space_v_ovvo, cc_space_v_ovov, cc_space_v_ovoo, &
|
|
cc_space_f_oo, cc_space_f_ov, cc_space_f_vo, cc_space_f_vv) bind(C)
|
|
import c_int, c_double, c_ptr
|
|
integer(c_int), intent(in), value :: nO, nV, cholesky_mo_num
|
|
real(c_double), intent(in) :: cc_space_v_oo_chol(cholesky_mo_num,nO,nO)
|
|
real(c_double), intent(in) :: cc_space_v_ov_chol(cholesky_mo_num,nO,nV)
|
|
real(c_double), intent(in) :: cc_space_v_vo_chol(cholesky_mo_num,nV,nO)
|
|
real(c_double), intent(in) :: cc_space_v_vv_chol(cholesky_mo_num,nV,nV)
|
|
real(c_double), intent(in) :: cc_space_v_oooo(nO,nO,nO,nO)
|
|
real(c_double), intent(in) :: cc_space_v_vooo(nV,nO,nO,nO)
|
|
real(c_double), intent(in) :: cc_space_v_voov(nV,nO,nO,nV)
|
|
real(c_double), intent(in) :: cc_space_v_oovv(nO,nO,nV,nV)
|
|
real(c_double), intent(in) :: cc_space_v_vvoo(nV,nV,nO,nO)
|
|
real(c_double), intent(in) :: cc_space_v_oovo(nO,nO,nV,nO)
|
|
real(c_double), intent(in) :: cc_space_v_ovvo(nO,nV,nV,nO)
|
|
real(c_double), intent(in) :: cc_space_v_ovov(nO,nV,nO,nV)
|
|
real(c_double), intent(in) :: cc_space_v_ovoo(nO,nV,nO,nO)
|
|
real(c_double), intent(in) :: cc_space_f_oo(nO,nO)
|
|
real(c_double), intent(in) :: cc_space_f_ov(nO,nV)
|
|
real(c_double), intent(in) :: cc_space_f_vo(nV,nO)
|
|
real(c_double), intent(in) :: cc_space_f_vv(nV,nV)
|
|
end function
|
|
|
|
subroutine gpu_upload(gpu_data, nO, nV, t1, t2) bind(C)
|
|
import c_int, c_double, c_ptr
|
|
type(c_ptr), value :: gpu_data
|
|
integer(c_int), intent(in), value :: nO, nV
|
|
real(c_double), intent(in) :: t1(nO,nV)
|
|
real(c_double), intent(in) :: t2(nO,nO,nV,nV)
|
|
end subroutine
|
|
|
|
subroutine gpu_upload_sp(gpu_data, nO, nV, t1, t2) bind(C)
|
|
import c_int, c_double, c_ptr
|
|
type(c_ptr), value :: gpu_data
|
|
integer(c_int), intent(in), value :: nO, nV
|
|
real(c_double), intent(in) :: t1(nO,nV)
|
|
real(c_double), intent(in) :: t2(nO,nO,nV,nV)
|
|
end subroutine
|
|
|
|
|
|
subroutine compute_H_oo_chol_gpu(gpu_data, igpu) bind(C)
|
|
import c_int, c_ptr
|
|
type(c_ptr), value :: gpu_data
|
|
integer(c_int), intent(in), value :: igpu
|
|
end subroutine
|
|
|
|
subroutine compute_H_vo_chol_gpu(gpu_data, igpu) bind(C)
|
|
import c_int, c_ptr
|
|
type(c_ptr), value :: gpu_data
|
|
integer(c_int), intent(in), value :: igpu
|
|
end subroutine
|
|
|
|
subroutine compute_H_vv_chol_gpu(gpu_data, igpu) bind(C)
|
|
import c_int, c_ptr
|
|
type(c_ptr), value :: gpu_data
|
|
integer(c_int), intent(in), value :: igpu
|
|
end subroutine
|
|
|
|
subroutine compute_r1_space_chol_gpu(gpu_data, nO, nV, t1, r1, max_r1) bind(C)
|
|
import c_int, c_double, c_ptr
|
|
type(c_ptr), value :: gpu_data
|
|
integer(c_int), intent(in), value :: nO, nV
|
|
real(c_double), intent(in) :: t1(nO,nV)
|
|
real(c_double), intent(out) :: r1(nO,nO,nV,nV)
|
|
real(c_double), intent(out) :: max_r1
|
|
end subroutine
|
|
|
|
subroutine compute_r2_space_chol_gpu(gpu_data, nO, nV, t1, r2, max_r2) bind(C)
|
|
import c_int, c_double, c_ptr
|
|
type(c_ptr), value :: gpu_data
|
|
integer(c_int), intent(in), value :: nO, nV
|
|
real(c_double), intent(in) :: t1(nO,nV)
|
|
real(c_double), intent(out) :: r2(nO,nO,nV,nV)
|
|
real(c_double), intent(out) :: max_r2
|
|
end subroutine
|
|
|
|
double precision function ccsd_energy_space_gpu(gpu_data) bind(C)
|
|
import c_ptr
|
|
type(c_ptr), value :: gpu_data
|
|
end function
|
|
|
|
|
|
subroutine compute_H_oo_chol_gpu_sp(gpu_data, igpu) bind(C)
|
|
import c_int, c_ptr
|
|
type(c_ptr), value :: gpu_data
|
|
integer(c_int), intent(in), value :: igpu
|
|
end subroutine
|
|
|
|
subroutine compute_H_vo_chol_gpu_sp(gpu_data, igpu) bind(C)
|
|
import c_int, c_ptr
|
|
type(c_ptr), value :: gpu_data
|
|
integer(c_int), intent(in), value :: igpu
|
|
end subroutine
|
|
|
|
subroutine compute_H_vv_chol_gpu_sp(gpu_data, igpu) bind(C)
|
|
import c_int, c_ptr
|
|
type(c_ptr), value :: gpu_data
|
|
integer(c_int), intent(in), value :: igpu
|
|
end subroutine
|
|
|
|
subroutine compute_r1_space_chol_gpu_sp(gpu_data, nO, nV, t1, r1, max_r1) bind(C)
|
|
import c_int, c_double, c_ptr
|
|
type(c_ptr), value :: gpu_data
|
|
integer(c_int), intent(in), value :: nO, nV
|
|
real(c_double), intent(in) :: t1(nO,nV)
|
|
real(c_double), intent(out) :: r1(nO,nO,nV,nV)
|
|
real(c_double), intent(out) :: max_r1
|
|
end subroutine
|
|
|
|
subroutine compute_r2_space_chol_gpu_sp(gpu_data, nO, nV, t1, r2, max_r2) bind(C)
|
|
import c_int, c_double, c_ptr
|
|
type(c_ptr), value :: gpu_data
|
|
integer(c_int), intent(in), value :: nO, nV
|
|
real(c_double), intent(in) :: t1(nO,nV)
|
|
real(c_double), intent(out) :: r2(nO,nO,nV,nV)
|
|
real(c_double), intent(out) :: max_r2
|
|
end subroutine
|
|
|
|
double precision function ccsd_energy_space_gpu_sp(gpu_data) bind(C)
|
|
import c_ptr
|
|
type(c_ptr), value :: gpu_data
|
|
end function
|
|
|
|
subroutine gpu_dgemm(transa, transb, m, n, k, alpha, A, lda, B, ldb, beta, C, ldc) bind(C)
|
|
import c_int, c_double, c_char
|
|
character(c_char), value :: transa, transb
|
|
integer(c_int), value :: m,n,k,lda,ldb,ldc
|
|
real(c_double), value :: alpha, beta
|
|
real(c_double) :: A(lda,*), B(ldb,*), C(ldc,*)
|
|
end subroutine
|
|
|
|
end interface
|
|
|
|
end module
|