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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/rt_tddft/matutils/
H A Dconvert_z2d.F9 subroutine convert_z2d (g_z, g_a, g_b) argument
18 integer, intent(in) :: g_z ! complex valued GA
40 call ga_check_handle (g_z,
42 call ga_inquire (g_z, dtype, dim1, dim2)
95 call convert_z2d_parallel (dim1, dim2, g_z, g_a, g_b) !XXXASB
107 subroutine convert_z2d_serial (n, g_z, g_a, g_b) argument
116 integer, intent(in) :: g_z
139 call ga_get (g_z, i, i, j, j, val_z, 1)
234 subroutine convert_z2d_parallel (n1, n2, g_z, g_a, g_b) !XXXASB argument
243 integer, intent(in) :: g_z
[all …]
H A Dconvert_d2z.F11 subroutine convert_d2z (aa, g_a, bb, g_b, g_z) argument
26 integer, intent(in) :: g_z ! complex valued GA
79 call ga_check_handle (g_z,
81 call ga_inquire (g_z, dtype, dim1, dim2)
120 call convert_d2z_parallel (dim1, dim2, g_ascal, g_bscal, g_z) !XXXASB
142 subroutine convert_d2z_serial (n, g_a, g_b, g_z) argument
157 integer, intent(in) :: g_z
179 call ga_put (g_z, i, i, j, j, val_z, 1)
194 subroutine convert_d2z_parallel (n1, n2, g_a, g_b, g_z) !XXXASB argument
210 integer, intent(in) :: g_z
[all …]
H A Dmatutils.F190 call ga_check_handle (g_z,
192 call ga_inquire (g_z, dtype, n1, n2)
205 call convert_z2d (g_z, g_re, g_im)
362 subroutine mat_ztrace (g_z, ztr) argument
390 call ga_check_handle (g_z,
408 ztr = ga_zdot (g_z, g_ident)
828 integer, intent(in) :: g_z
849 call ga_check_handle (g_z,
867 call ga_transpose (g_z, g_zhc)
911 call ga_check_handle (g_z,
[all …]
H A Dzmat_checksum.F8 double precision function zmat_checksum (g_z)
18 integer, intent(in) :: g_z ! matrix to output
35 call ga_check_handle (g_z,
38 call ga_inquire (g_z, dtype, n1, n2)
57 call convert_z2d (g_z, g_re, g_im)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/rt_tddft/matutils/
H A Dconvert_z2d.F9 subroutine convert_z2d (g_z, g_a, g_b) argument
18 integer, intent(in) :: g_z ! complex valued GA
40 call ga_check_handle (g_z,
42 call ga_inquire (g_z, dtype, dim1, dim2)
95 call convert_z2d_parallel (dim1, dim2, g_z, g_a, g_b) !XXXASB
107 subroutine convert_z2d_serial (n, g_z, g_a, g_b) argument
116 integer, intent(in) :: g_z
139 call ga_get (g_z, i, i, j, j, val_z, 1)
234 subroutine convert_z2d_parallel (n1, n2, g_z, g_a, g_b) !XXXASB argument
243 integer, intent(in) :: g_z
[all …]
H A Dconvert_d2z.F11 subroutine convert_d2z (aa, g_a, bb, g_b, g_z) argument
26 integer, intent(in) :: g_z ! complex valued GA
79 call ga_check_handle (g_z,
81 call ga_inquire (g_z, dtype, dim1, dim2)
120 call convert_d2z_parallel (dim1, dim2, g_ascal, g_bscal, g_z) !XXXASB
142 subroutine convert_d2z_serial (n, g_a, g_b, g_z) argument
157 integer, intent(in) :: g_z
179 call ga_put (g_z, i, i, j, j, val_z, 1)
194 subroutine convert_d2z_parallel (n1, n2, g_a, g_b, g_z) !XXXASB argument
210 integer, intent(in) :: g_z
[all …]
H A Dmatutils.F190 call ga_check_handle (g_z,
192 call ga_inquire (g_z, dtype, n1, n2)
205 call convert_z2d (g_z, g_re, g_im)
362 subroutine mat_ztrace (g_z, ztr) argument
390 call ga_check_handle (g_z,
408 ztr = ga_zdot (g_z, g_ident)
828 integer, intent(in) :: g_z
849 call ga_check_handle (g_z,
867 call ga_transpose (g_z, g_zhc)
911 call ga_check_handle (g_z,
[all …]
H A Dzmat_checksum.F8 double precision function zmat_checksum (g_z)
18 integer, intent(in) :: g_z ! matrix to output
35 call ga_check_handle (g_z,
38 call ga_inquire (g_z, dtype, n1, n2)
57 call convert_z2d (g_z, g_re, g_im)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/cphf/
H A Dcphf_int_dbg.F10 integer g_x, g_y, g_z
16 g_z = ga_create_atom_blocked(geom, basis, 'cphf: dip z')
18 call int_dip_ga(basis, basis, g_x, g_y, g_z)
22 write(6,*) ga_ddot(g_dens, g_z)
26 if (.not. ga_destroy(g_z)) call errquit('cphf',0, GA_ERR)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/cphf/
H A Dcphf_int_dbg.F10 integer g_x, g_y, g_z
16 g_z = ga_create_atom_blocked(geom, basis, 'cphf: dip z')
18 call int_dip_ga(basis, basis, g_x, g_y, g_z)
22 write(6,*) ga_ddot(g_dens, g_z)
26 if (.not. ga_destroy(g_z)) call errquit('cphf',0, GA_ERR)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/util/
H A Dga_lkain_2cpl3_ext.F778 $ 0, 0, g_z(ipm)))
3421 & g_z,g_a,type
3503 & g_z,type
3597 & g_z,type
3700 & g_z,type
3804 & g_z,type
3930 & g_z,g_a,type
4036 & g_z,type
4897 & g_z(ncomp),
5121 & g_z(ncomp)
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/util/
H A Dga_lkain_2cpl3_ext.F778 $ 0, 0, g_z(ipm)))
3421 & g_z,g_a,type
3503 & g_z,type
3597 & g_z,type
3700 & g_z,type
3804 & g_z,type
3930 & g_z,g_a,type
4036 & g_z,type
4897 & g_z(ncomp),
5121 & g_z(ncomp)
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mp2_grad/
H A Dmp2_make_dip_mom.F19 integer g_x, g_y, g_z
42 $ 0,0,g_z)) call errquit('mp2_dipole: ga',0, GA_ERR)
45 call int_dip_ga(basis, basis, g_x, g_y, g_z)
60 scfz = -ga_ddot(g_dens, g_z)
78 mp2z = -ga_ddot(g_dens, g_z)
84 if(.not.ga_destroy(g_z))call errquit('mp2_grad: ga destroy?',0,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/mp2_grad/
H A Dmp2_make_dip_mom.F19 integer g_x, g_y, g_z
42 $ 0,0,g_z)) call errquit('mp2_dipole: ga',0, GA_ERR)
45 call int_dip_ga(basis, basis, g_x, g_y, g_z)
60 scfz = -ga_ddot(g_dens, g_z)
78 mp2z = -ga_ddot(g_dens, g_z)
84 if(.not.ga_destroy(g_z))call errquit('mp2_grad: ga destroy?',0,
/dports/science/frontistr/FrontISTR-c66bdc397de319ca59a0565b3f3b1a3b33f0c50c/hecmw1/src/couple/
H A Dhecmw_couple_judge.c33 double *g_z) { in calc_gravity_tri() argument
36 *g_z = (p1_z + p2_z + p3_z) * FRAC_1_3; in calc_gravity_tri()
43 double *g_x, double *g_y, double *g_z) { in calc_gravity_quad() argument
46 *g_z = (p1_z + p2_z + p3_z + p4_z) * FRAC_1_4; in calc_gravity_quad()
101 double g_x, g_y, g_z; in calc_dot_product_tri() local
107 &g_y, &g_z); in calc_dot_product_tri()
111 vp_z = p_z - g_z; in calc_dot_product_tri()
128 double g_x, g_y, g_z; in calc_dot_product_quad() local
135 p4_y, p4_z, &g_x, &g_y, &g_z); in calc_dot_product_quad()
139 vp_z = p_z - g_z; in calc_dot_product_quad()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/lr_tddft_grad/
H A Dtddft_grad_compute_p.F6 subroutine tddft_grad_compute_p(ipol,naoc,nav,nroots,g_tp,g_z) argument
40 integer g_z(2) ! the global arrays holding Z
74 call nga_copy_patch('n',g_z(ip),alo,ahi,g_tp(ip),blo,bhi)
97 call nga_copy_patch('t',g_z(ip),alo,ahi,g_tp(ip),blo,bhi)
H A Dtddft_grad_solve.F8 + solve_maxit,fn_solve,solve_when,tol2e,g_r,g_z)
101 integer g_z(2) ! linear system solutions
246 call tddft_grad_vec_to_mat(g_z(ip),alo,ahi,g_x,klo,col)
257 call tddft_grad_print_array(ipol,nroots,g_z,dble(ipol))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/lr_tddft_grad/
H A Dtddft_grad_compute_p.F6 subroutine tddft_grad_compute_p(ipol,naoc,nav,nroots,g_tp,g_z) argument
40 integer g_z(2) ! the global arrays holding Z
74 call nga_copy_patch('n',g_z(ip),alo,ahi,g_tp(ip),blo,bhi)
97 call nga_copy_patch('t',g_z(ip),alo,ahi,g_tp(ip),blo,bhi)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/dk/
H A Dint_pxvp_ga.F9 subroutine int_pxvp_ga(ibas, g_x, g_y, g_z, oskel) argument
32 integer g_z !< [Output] The \f$z\f$ components
48 call ga_zero(g_z)
93 call ga_acc(g_z, ilo, ihi, jlo, jhi,
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/dk/
H A Dint_pxvp_ga.F9 subroutine int_pxvp_ga(ibas, g_x, g_y, g_z, oskel) argument
32 integer g_z !< [Output] The \f$z\f$ components local
48 call ga_zero(g_z)
93 call ga_acc(g_z, ilo, ihi, jlo, jhi,
/dports/science/py-esda/esda-2.4.1/esda/tests/
H A Dtest_gamma.py21 self.assertAlmostEqual(g.g_z, 3.1879280354548638)
29 self.assertAlmostEqual(g1.g_z, -3.7057554345954791)
37 self.assertAlmostEqual(g2.g_z, -3.7057554345954791)
45 self.assertAlmostEqual(g3.g_z, 3.7057554345954791)
58 self.assertAlmostEqual(g4.g_z, 3.1879280354548638)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/
H A Drohf_hessv3_ext.F344 & g_z, ! in : z argument
398 call ga_inquire(g_z(1),gtype,grow,gcol)
418 & g_z, ! in :
467 & g_z, ! in : argument
506 integer g_z(ncompmx), ! [input] A-matrix elements local
594 call ga_copy_patch('n',g_z(ipm),1 ,n ,1 ,nvec,
618 call ga_inquire(g_z(1),gtype,n,nvec) ! get (n,nvec)
684 & g_z, ! in :
701 & g_z(1), ! in :
796 & g_z, argument
[all …]
H A Dint_dip_ga.F1 subroutine int_dip_ga(ibas, jbas, g_x, g_y, g_z) argument
15 integer g_x, g_y, g_z local
29 call ga_zero(g_z)
75 call int_dip_put_in_g(g_x, g_y, g_z, ilo,ihi,jlo,jhi,
92 call ga_print(g_z)
99 subroutine int_dip_put_in_g(g_x, g_y, g_z, argument
103 integer g_x, g_y, g_z, ilo, ihi, jlo, jhi local
110 call ga_put(g_z,i,i,j,j,buf(j,3,i),1)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/
H A Drohf_hessv3_ext.F344 & g_z, ! in : z
398 call ga_inquire(g_z(1),gtype,grow,gcol)
418 & g_z, ! in :
467 & g_z, ! in :
506 integer g_z(ncompmx), ! [input] A-matrix elements
594 call ga_copy_patch('n',g_z(ipm),1 ,n ,1 ,nvec,
618 call ga_inquire(g_z(1),gtype,n,nvec) ! get (n,nvec)
684 & g_z, ! in :
701 & g_z(1), ! in :
796 & g_z,
[all …]
H A Dint_dip_ga.F1 subroutine int_dip_ga(ibas, jbas, g_x, g_y, g_z) argument
15 integer g_x, g_y, g_z local
29 call ga_zero(g_z)
75 call int_dip_put_in_g(g_x, g_y, g_z, ilo,ihi,jlo,jhi,
92 call ga_print(g_z)
99 subroutine int_dip_put_in_g(g_x, g_y, g_z, argument
103 integer g_x, g_y, g_z, ilo, ihi, jlo, jhi
110 call ga_put(g_z,i,i,j,j,buf(j,3,i),1)

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