/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ |
H A D | tce_eom_ydiagon.F | 2 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 …]
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H A D | tce_create_y1.F | 1 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
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H A D | tce_ccsd_lambda_driver.F | 2 & 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,
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H A D | tce_ccsdt_lambda_driver.F | 2 & 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,
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H A D | tce_clone_y1.F | 1 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
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H A D | tce_ccsdtq_lambda_driver.F | 2 & 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,
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H A D | tce_eom_yguess.F | 2 1 size_y1,size_y2,size_y3,size_y4, 24 integer size_y1 123 call createfile(filename,y1(nytrials),size_y1)
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H A D | tce_create_y4.F | 31 integer size_y1 ! File size in doubles
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H A D | tce_create_y2.F | 31 integer size_y1 ! File size in doubles
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H A D | tce_create_y3.F | 31 integer size_y1 ! File size in doubles
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ |
H A D | tce_eom_ydiagon.F | 2 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 …]
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H A D | tce_create_y1.F | 1 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
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H A D | tce_ccsd_lambda_driver.F | 2 & 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,
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H A D | tce_ccsdt_lambda_driver.F | 2 & 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,
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H A D | tce_clone_y1.F | 1 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
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H A D | tce_ccsdtq_lambda_driver.F | 2 & 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,
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H A D | tce_eom_yguess.F | 2 1 size_y1,size_y2,size_y3,size_y4, 24 integer size_y1 123 call createfile(filename,y1(nytrials),size_y1)
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H A D | tce_create_y2.F | 31 integer size_y1 ! File size in doubles
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H A D | tce_create_y3.F | 31 integer size_y1 ! File size in doubles
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H A D | tce_create_y4.F | 31 integer size_y1 ! File size in doubles
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/gradients/ |
H A D | eomccsd_left.F | 1 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,
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H A D | tce_cis_gradient.F | 20 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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H A D | tce_gradient.F | 273 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,
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/gradients/ |
H A D | eomccsd_left.F | 1 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,
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H A D | tce_cis_gradient.F | 20 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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