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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/
H A Dtce_eom_ydiagon.F2 1 size_y1,size_y2,size_y3,size_y4,
24 integer size_y1
94 2 ddotfile_1(y1(jvec),yp1(ivec),size_y1)
166 call tce_zero(d_r1,size_y1)
168 1 yp1,d_r1,size_y1)
173 1 y1,d_r1,size_y1)
175 1 + ddotfile_1(d_r1,d_r1,size_y1)
179 call sf_print(d_r1,size_y1)
311 call tce_zero(d_r1,size_y1)
313 1 y1,d_r1,size_y1)
[all …]
H A Dtce_create_y1.F1 subroutine tce_create_y1(d_y1,l_y1_offset,k_y1_offset,size_y1, argument
31 integer size_y1 ! File size in doubles
52 call tce_y1_offset_new(l_y1_offset,k_y1_offset,size_y1,irrep)
57 call createfile(filename,d_y1,size_y1)
61 write(LuOut,9000) title,size_y1
H A Dtce_ccsd_lambda_driver.F2 & d_y1,k_y1_offset,size_y1,d_y2,k_y2_offset,size_y2,
64 integer size_y1 ! File size in doubles local
86 call createfile(filename,d_yr1,size_y1)
90 call reconcilefile(d_yr1,size_y1)
97 r1 = ddotfile(d_yr1,d_yr1,size_y1)
114 1 d_yr1,d_y1,k_y1_offset,size_y1,
H A Dtce_ccsdt_lambda_driver.F2 & d_y1,k_y1_offset,size_y1,d_y2,k_y2_offset,size_y2,
64 integer size_y1 ! File size in doubles
92 call createfile(filename,d_yr1,size_y1)
100 call reconcilefile(d_yr1,size_y1)
121 r1 = ddotfile(d_yr1,d_yr1,size_y1)
143 1 d_yr1,d_y1,k_y1_offset,size_y1,
H A Dtce_clone_y1.F1 subroutine tce_clone_y1(d_y1,size_y1,irrep,title) argument
36 call createfile(filename,d_y1,size_y1)
40 write(LuOut,9000) title,size_y1
H A Dtce_ccsdtq_lambda_driver.F2 & d_y1,k_y1_offset,size_y1,d_y2,k_y2_offset,size_y2,
78 integer size_y1 ! File size in doubles
106 call createfile(filename,d_yr1,size_y1)
112 call reconcilefile(d_yr1,size_y1)
136 r1 = ddotfile(d_yr1,d_yr1,size_y1)
156 1 d_yr1,d_y1,k_y1_offset,size_y1,
H A Dtce_eom_yguess.F2 1 size_y1,size_y2,size_y3,size_y4,
24 integer size_y1
123 call createfile(filename,y1(nytrials),size_y1)
H A Dtce_create_y4.F31 integer size_y1 ! File size in doubles
H A Dtce_create_y2.F31 integer size_y1 ! File size in doubles
H A Dtce_create_y3.F31 integer size_y1 ! File size in doubles
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/
H A Dtce_eom_ydiagon.F2 1 size_y1,size_y2,size_y3,size_y4,
24 integer size_y1
94 2 ddotfile_1(y1(jvec),yp1(ivec),size_y1)
166 call tce_zero(d_r1,size_y1)
168 1 yp1,d_r1,size_y1)
173 1 y1,d_r1,size_y1)
175 1 + ddotfile_1(d_r1,d_r1,size_y1)
179 call sf_print(d_r1,size_y1)
311 call tce_zero(d_r1,size_y1)
313 1 y1,d_r1,size_y1)
[all …]
H A Dtce_create_y1.F1 subroutine tce_create_y1(d_y1,l_y1_offset,k_y1_offset,size_y1, argument
31 integer size_y1 ! File size in doubles
52 call tce_y1_offset_new(l_y1_offset,k_y1_offset,size_y1,irrep)
57 call createfile(filename,d_y1,size_y1)
61 write(LuOut,9000) title,size_y1
H A Dtce_ccsd_lambda_driver.F2 & d_y1,k_y1_offset,size_y1,d_y2,k_y2_offset,size_y2,
64 integer size_y1 ! File size in doubles
86 call createfile(filename,d_yr1,size_y1)
90 call reconcilefile(d_yr1,size_y1)
97 r1 = ddotfile(d_yr1,d_yr1,size_y1)
114 1 d_yr1,d_y1,k_y1_offset,size_y1,
H A Dtce_ccsdt_lambda_driver.F2 & d_y1,k_y1_offset,size_y1,d_y2,k_y2_offset,size_y2,
64 integer size_y1 ! File size in doubles
92 call createfile(filename,d_yr1,size_y1)
100 call reconcilefile(d_yr1,size_y1)
121 r1 = ddotfile(d_yr1,d_yr1,size_y1)
143 1 d_yr1,d_y1,k_y1_offset,size_y1,
H A Dtce_clone_y1.F1 subroutine tce_clone_y1(d_y1,size_y1,irrep,title) argument
36 call createfile(filename,d_y1,size_y1)
40 write(LuOut,9000) title,size_y1
H A Dtce_ccsdtq_lambda_driver.F2 & d_y1,k_y1_offset,size_y1,d_y2,k_y2_offset,size_y2,
78 integer size_y1 ! File size in doubles
106 call createfile(filename,d_yr1,size_y1)
112 call reconcilefile(d_yr1,size_y1)
136 r1 = ddotfile(d_yr1,d_yr1,size_y1)
156 1 d_yr1,d_y1,k_y1_offset,size_y1,
H A Dtce_eom_yguess.F2 1 size_y1,size_y2,size_y3,size_y4,
24 integer size_y1
123 call createfile(filename,y1(nytrials),size_y1)
H A Dtce_create_y2.F31 integer size_y1 ! File size in doubles
H A Dtce_create_y3.F31 integer size_y1 ! File size in doubles
H A Dtce_create_y4.F31 integer size_y1 ! File size in doubles
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/gradients/
H A Deomccsd_left.F1 subroutine eomccsd_left(d_ry1,d_ry2,size_y1,size_y2, argument
18 integer size_y1,size_y2
47 1 size_y1,size_y2,size_y3,size_y4,
59 call createfile(filename,yp1(ivec),size_y1)
67 call reconcilefile(yp1(ivec),size_y1)
92 1 size_y1,size_y2,size_y3,size_y4,
H A Dtce_cis_gradient.F20 integer d_y1,k_y1_offset,l_y1_offset,size_y1
150 call tce_y1_offset(l_y1_offset,k_y1_offset,size_y1)
151 call createfile(filename,d_y1,size_y1)
153 call reconcilefile(d_y1,size_y1)
164 call dscalfile(1.d0/dsqrt(denominator),d_y1,size_y1)
H A Dtce_gradient.F273 integer size_y1 ! File size in doubles
1000 call tce_y1_offset(l_y1_offset,k_y1_offset,size_y1)
1002 call createfile(filename,d_ry1,size_y1)
1088 call eomccsd_left(d_ry1,d_ry2,size_y1,size_y2,
1107 1 yc1(ivec),k_y1_offset,size_y1,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/gradients/
H A Deomccsd_left.F1 subroutine eomccsd_left(d_ry1,d_ry2,size_y1,size_y2, argument
18 integer size_y1,size_y2
47 1 size_y1,size_y2,size_y3,size_y4,
59 call createfile(filename,yp1(ivec),size_y1)
67 call reconcilefile(yp1(ivec),size_y1)
92 1 size_y1,size_y2,size_y3,size_y4,
H A Dtce_cis_gradient.F20 integer d_y1,k_y1_offset,l_y1_offset,size_y1
150 call tce_y1_offset(l_y1_offset,k_y1_offset,size_y1)
151 call createfile(filename,d_y1,size_y1)
153 call reconcilefile(d_y1,size_y1)
164 call dscalfile(1.d0/dsqrt(denominator),d_y1,size_y1)

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