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https://github.com/QuantumPackage/qp2.git
synced 2024-08-24 21:21:47 +02:00
Add many call provide in TC
This commit is contained in:
parent
088735c69c
commit
4cbe630ec5
6
configure
vendored
6
configure
vendored
@ -213,7 +213,7 @@ EOF
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wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
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tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
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cd trexio-${VERSION}
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./configure --prefix=\${QP_ROOT} --without-hdf5
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./configure --prefix=\${QP_ROOT} --without-hdf5 CFLAGS='-g'
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make -j 8 && make -j 8 check && make -j 8 install
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tar -zxvf "\${QP_ROOT}"/external/qp2-dependencies/${ARCHITECTURE}/ninja.tar.gz
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mv ninja "\${QP_ROOT}"/bin/
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@ -226,7 +226,7 @@ EOF
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wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
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tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
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cd trexio-${VERSION}
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./configure --prefix=\${QP_ROOT}
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./configure --prefix=\${QP_ROOT} CFLAGS="-g"
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make -j 8 && make -j 8 check && make -j 8 install
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EOF
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elif [[ ${PACKAGE} = qmckl ]] ; then
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@ -237,7 +237,7 @@ EOF
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wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz
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tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
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cd qmckl-${VERSION}
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./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc
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./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc CFLAGS='-g'
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make && make -j 4 check && make install
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EOF
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@ -18,12 +18,13 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_direct_bi_ort, (mo_num, mo_num,
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double precision :: integral, wall1, wall0
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PROVIDE mo_l_coef mo_r_coef
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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three_e_3_idx_direct_bi_ort = 0.d0
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print *, ' Providing the three_e_3_idx_direct_bi_ort ...'
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call wall_time(wall0)
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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@ -79,6 +80,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_cycle_1_bi_ort, (mo_num, mo_num
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,m,integral) &
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@ -135,6 +137,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_cycle_2_bi_ort, (mo_num, mo_num
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,m,integral) &
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@ -191,6 +194,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch23_bi_ort, (mo_num, mo_num,
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,m,integral) &
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@ -247,6 +251,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch13_bi_ort, (mo_num, mo_num,
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,m,integral) &
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@ -303,6 +308,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch12_bi_ort, (mo_num, mo_num,
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,m,integral) &
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@ -349,6 +355,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch12_bi_ort_new, (mo_num, mo_
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,m,integral) &
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@ -29,6 +29,9 @@ BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_n
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!provide x_W_ki_bi_ortho_erf_rk
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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provide int2_grad1_u12_ao_transp final_grid_points int2_grad1_u12_bimo_t
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provide mo_l_coef mo_r_coef mos_l_in_r_array_transp mos_r_in_r_array_transp n_points_final_grid
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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@ -121,76 +121,93 @@
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double precision :: f
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f = 1.d0 / dble(elec_num - 1)
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integer*8 :: n_points, k
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n_points = n_points_extra_final_grid * n_points_final_grid
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double precision, allocatable :: rij(:,:,:)
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allocate( rij(3, 2, n_points_extra_final_grid) )
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allocate( rij(3, 2, n_points) )
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use qmckl
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integer(qmckl_exit_code) :: rc
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integer*8 :: npoints
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npoints = n_points_extra_final_grid
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double precision, allocatable :: gl(:,:,:)
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allocate( gl(2,4,n_points_extra_final_grid) )
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allocate( gl(2,4,n_points) )
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k=0
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do ipoint = 1, n_points_final_grid ! r1
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do jpoint = 1, n_points_extra_final_grid ! r2
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rij(1:3, 1, jpoint) = final_grid_points (1:3, ipoint)
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rij(1:3, 2, jpoint) = final_grid_points_extra(1:3, jpoint)
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k=k+1
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rij(1:3, 1, k) = final_grid_points (1:3, ipoint)
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rij(1:3, 2, k) = final_grid_points_extra(1:3, jpoint)
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enddo
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enddo
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rc = qmckl_set_electron_coord(qmckl_ctx_jastrow, 'N', npoints, rij, npoints*6_8)
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, 'qmckl error in set_electron_coord'
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stop -1
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endif
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rc = qmckl_set_electron_coord(qmckl_ctx_jastrow, 'N', n_points, rij, n_points*6_8)
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, 'qmckl error in set_electron_coord'
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rc = qmckl_check(qmckl_ctx_jastrow, rc)
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stop -1
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endif
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! ---
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! e-e term
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! ---
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! e-e term
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rc = qmckl_get_jastrow_champ_factor_ee_gl(qmckl_ctx_jastrow, gl, 8_8*npoints)
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, 'qmckl error in fact_ee_gl'
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stop -1
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endif
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rc = qmckl_get_jastrow_champ_factor_ee_gl(qmckl_ctx_jastrow, gl, 8_8*n_points)
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, ' qmckl error in fact_ee_gl'
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rc = qmckl_check(qmckl_ctx_jastrow, rc)
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stop -1
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endif
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k=0
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do ipoint = 1, n_points_final_grid ! r1
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do jpoint = 1, n_points_extra_final_grid ! r2
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grad1_u12_num(jpoint,ipoint,1) = gl(1,1,jpoint)
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grad1_u12_num(jpoint,ipoint,2) = gl(1,2,jpoint)
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grad1_u12_num(jpoint,ipoint,3) = gl(1,3,jpoint)
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k=k+1
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grad1_u12_num(jpoint,ipoint,1) = gl(1,1,k)
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grad1_u12_num(jpoint,ipoint,2) = gl(1,2,k)
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grad1_u12_num(jpoint,ipoint,3) = gl(1,3,k)
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enddo
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enddo
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! ---
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! e-e-n term
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! rc = qmckl_get_jastrow_champ_factor_een_gl(qmckl_ctx_jastrow, gl, 8_8*npoints)
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! rc = qmckl_get_jastrow_champ_factor_een_gl(qmckl_ctx_jastrow, gl, 8_8*n_points)
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! if (rc /= QMCKL_SUCCESS) then
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! print *, irp_here, 'qmckl error in fact_een_gl'
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! rc = qmckl_check(qmckl_ctx_jastrow, rc)
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! stop -1
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! endif
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!
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! k=0
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! do ipoint = 1, n_points_final_grid ! r1
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! do jpoint = 1, n_points_extra_final_grid ! r2
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! grad1_u12_num(jpoint,ipoint,1) = grad1_u12_num(jpoint,ipoint,1) + gl(1,1,jpoint)
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! grad1_u12_num(jpoint,ipoint,2) = grad1_u12_num(jpoint,ipoint,2) + gl(1,2,jpoint)
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! grad1_u12_num(jpoint,ipoint,3) = grad1_u12_num(jpoint,ipoint,3) + gl(1,3,jpoint)
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! k=k+1
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! grad1_u12_num(jpoint,ipoint,1) = grad1_u12_num(jpoint,ipoint,1) + gl(1,1,k)
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! grad1_u12_num(jpoint,ipoint,2) = grad1_u12_num(jpoint,ipoint,2) + gl(1,2,k)
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! grad1_u12_num(jpoint,ipoint,3) = grad1_u12_num(jpoint,ipoint,3) + gl(1,3,k)
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! enddo
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! enddo
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! ---
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! e-n term
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rc = qmckl_get_jastrow_champ_factor_en_gl(qmckl_ctx_jastrow, gl, 8_8*npoints)
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, 'qmckl error in fact_en_gl'
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stop -1
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endif
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rc = qmckl_get_jastrow_champ_factor_en_gl(qmckl_ctx_jastrow, gl, 8_8*n_points)
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, 'qmckl error in fact_en_gl'
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rc = qmckl_check(qmckl_ctx_jastrow, rc)
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stop -1
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endif
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k=0
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do ipoint = 1, n_points_final_grid ! r1
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do jpoint = 1, n_points_extra_final_grid ! r2
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grad1_u12_num(jpoint,ipoint,1) = grad1_u12_num(jpoint,ipoint,1) + f * gl(1,1,jpoint)
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grad1_u12_num(jpoint,ipoint,2) = grad1_u12_num(jpoint,ipoint,2) + f * gl(1,2,jpoint)
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grad1_u12_num(jpoint,ipoint,3) = grad1_u12_num(jpoint,ipoint,3) + f * gl(1,3,jpoint)
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k = k+1
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grad1_u12_num(jpoint,ipoint,1) = grad1_u12_num(jpoint,ipoint,1) + f * gl(1,1,k)
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grad1_u12_num(jpoint,ipoint,2) = grad1_u12_num(jpoint,ipoint,2) + f * gl(1,2,k)
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grad1_u12_num(jpoint,ipoint,3) = grad1_u12_num(jpoint,ipoint,3) + f * gl(1,3,k)
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enddo
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do jpoint = 1, n_points_extra_final_grid ! r2
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@ -199,7 +216,6 @@
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dz = grad1_u12_num(jpoint,ipoint,3)
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grad1_u12_squared_num(jpoint,ipoint) = dx*dx + dy*dy + dz*dz
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enddo
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enddo
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deallocate(gl, rij)
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@ -59,6 +59,10 @@ BEGIN_PROVIDER [ integer*8, qmckl_ctx_jastrow ]
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if (rc /= QMCKL_SUCCESS) stop -1
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rc = qmckl_set_jastrow_champ_cord_num(qmckl_ctx_jastrow, jast_qmckl_cord_num*1_8)
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rc = qmckl_check(qmckl_ctx_jastrow, rc)
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if (rc /= QMCKL_SUCCESS) stop -1
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if (jast_qmckl_cord_num > 0) then
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rc = qmckl_set_jastrow_champ_c_vector(qmckl_ctx_jastrow, jast_qmckl_c_vector, 1_8*jast_qmckl_c_vector_size)
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rc = qmckl_check(qmckl_ctx_jastrow, rc)
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@ -13,6 +13,17 @@ program tc_bi_ortho
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my_n_pt_a_grid = tc_grid1_a
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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if(j1b_type .ge. 100) then
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my_extra_grid_becke = .True.
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PROVIDE tc_grid2_a tc_grid2_r
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my_n_pt_r_extra_grid = tc_grid2_r
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my_n_pt_a_extra_grid = tc_grid2_a
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touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
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call write_int(6, my_n_pt_r_extra_grid, 'radial internal grid over')
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call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
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endif
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read_wf = .True.
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touch read_wf
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@ -30,9 +30,22 @@ subroutine main()
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allocate(Sl(mo_num,mo_num), Sr(mo_num,mo_num), Pf(mo_num,mo_num))
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call dgemm( "T", "N", mo_num, mo_num, ao_num, 1.d0 &
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, mo_l_coef, size(mo_l_coef, 1), mo_l_coef, size(mo_l_coef, 1) &
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, 0.d0, Sl, size(Sl, 1) )
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call LTxSxR(ao_num, mo_num, mo_l_coef, ao_overlap, mo_r_coef, Sl)
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!call dgemm( "T", "N", mo_num, mo_num, ao_num, 1.d0 &
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! , mo_l_coef, size(mo_l_coef, 1), mo_l_coef, size(mo_l_coef, 1) &
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! , 0.d0, Sl, size(Sl, 1) )
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print *, ''
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print *, ' left-right orthog matrix:'
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do i = 1, mo_num
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write(*,'(100(F8.4,X))') Sl(:,i)
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enddo
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call LTxSxR(ao_num, mo_num, mo_l_coef, ao_overlap, mo_l_coef, Sl)
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!call dgemm( "T", "N", mo_num, mo_num, ao_num, 1.d0 &
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! , mo_l_coef, size(mo_l_coef, 1), mo_l_coef, size(mo_l_coef, 1) &
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! , 0.d0, Sl, size(Sl, 1) )
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print *, ''
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print *, ' left-orthog matrix:'
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@ -40,9 +53,10 @@ subroutine main()
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write(*,'(100(F8.4,X))') Sl(:,i)
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enddo
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call dgemm( "T", "N", mo_num, mo_num, ao_num, 1.d0 &
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, mo_r_coef, size(mo_r_coef, 1), mo_r_coef, size(mo_r_coef, 1) &
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, 0.d0, Sr, size(Sr, 1) )
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call LTxSxR(ao_num, mo_num, mo_r_coef, ao_overlap, mo_r_coef, Sr)
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! call dgemm( "T", "N", mo_num, mo_num, ao_num, 1.d0 &
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! , mo_r_coef, size(mo_r_coef, 1), mo_r_coef, size(mo_r_coef, 1) &
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! , 0.d0, Sr, size(Sr, 1) )
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print *, ''
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print *, ' right-orthog matrix:'
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